Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_carbontetrachloride.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2698.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= 2700. 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=carbontetrachloride) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=11,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=11,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00599 SCF Done: E(RAPFD) = -1794.25340701 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02454 -24.77685 -24.76113 -19.19540 -14.45990 Alpha occ. eigenvalues -- -14.40016 -14.39063 -14.37567 -14.35887 -10.31207 Alpha occ. eigenvalues -- -10.30680 -10.30594 -10.30217 -10.27668 -10.27360 Alpha occ. eigenvalues -- -10.26798 -10.26677 -10.26400 -10.25973 -10.25592 Alpha occ. eigenvalues -- -10.25139 -10.25115 -10.24818 -10.24697 -10.24574 Alpha occ. eigenvalues -- -10.24142 -10.24038 -10.23759 -10.23725 -10.23183 Alpha occ. eigenvalues -- -10.21298 -8.04105 -5.98751 -5.98382 -5.98112 Alpha occ. eigenvalues -- -1.26032 -1.24978 -1.10431 -1.06357 -1.01530 Alpha occ. eigenvalues -- -0.93125 -0.92599 -0.90374 -0.90220 -0.86475 Alpha occ. eigenvalues -- -0.85033 -0.84180 -0.82349 -0.80006 -0.78953 Alpha occ. eigenvalues -- -0.77839 -0.76017 -0.75492 -0.69428 -0.68233 Alpha occ. eigenvalues -- -0.66747 -0.65261 -0.64816 -0.63878 -0.62400 Alpha occ. eigenvalues -- -0.61387 -0.60803 -0.58165 -0.57888 -0.56238 Alpha occ. eigenvalues -- -0.55360 -0.55279 -0.54124 -0.53147 -0.51773 Alpha occ. eigenvalues -- -0.50690 -0.49778 -0.49544 -0.48752 -0.47942 Alpha occ. eigenvalues -- -0.47721 -0.47582 -0.46416 -0.45896 -0.45656 Alpha occ. eigenvalues -- -0.45230 -0.44993 -0.44479 -0.44113 -0.43887 Alpha occ. eigenvalues -- -0.42626 -0.42412 -0.41833 -0.41208 -0.39843 Alpha occ. eigenvalues -- -0.39735 -0.39372 -0.39149 -0.38349 -0.37943 Alpha occ. eigenvalues -- -0.37357 -0.37151 -0.36531 -0.35959 -0.35557 Alpha occ. eigenvalues -- -0.34470 -0.33805 -0.31998 -0.31315 -0.30204 Alpha occ. eigenvalues -- -0.29775 -0.29734 -0.28642 -0.28605 -0.27818 Alpha occ. eigenvalues -- -0.26639 -0.25587 -0.24764 Alpha virt. eigenvalues -- -0.07064 -0.04151 -0.02643 -0.02185 -0.00688 Alpha virt. eigenvalues -- 0.00311 0.01315 0.02845 0.03445 0.06011 Alpha virt. eigenvalues -- 0.07491 0.08343 0.09739 0.09999 0.10517 Alpha virt. eigenvalues -- 0.11535 0.12307 0.13016 0.13497 0.13907 Alpha virt. eigenvalues -- 0.14800 0.14827 0.15432 0.15844 0.16576 Alpha virt. eigenvalues -- 0.16847 0.17021 0.17496 0.17821 0.17906 Alpha virt. eigenvalues -- 0.18322 0.19206 0.19506 0.20264 0.21075 Alpha virt. eigenvalues -- 0.22076 0.22563 0.22902 0.23487 0.24417 Alpha virt. eigenvalues -- 0.25126 0.25648 0.26273 0.26737 0.27993 Alpha virt. eigenvalues -- 0.28366 0.29609 0.30024 0.31012 0.31893 Alpha virt. eigenvalues -- 0.32338 0.33119 0.33722 0.34685 0.36183 Alpha virt. eigenvalues -- 0.36598 0.38272 0.38737 0.39753 0.40446 Alpha virt. eigenvalues -- 0.43046 0.43702 0.44086 0.46723 0.47499 Alpha virt. eigenvalues -- 0.48706 0.49335 0.49989 0.50464 0.51230 Alpha virt. eigenvalues -- 0.51792 0.52741 0.53080 0.53345 0.53734 Alpha virt. eigenvalues -- 0.53911 0.54662 0.55119 0.55593 0.56073 Alpha virt. eigenvalues -- 0.56517 0.57047 0.57513 0.57848 0.58216 Alpha virt. eigenvalues -- 0.58383 0.58984 0.59158 0.59713 0.60023 Alpha virt. eigenvalues -- 0.60241 0.60694 0.61220 0.61881 0.62392 Alpha virt. eigenvalues -- 0.63549 0.63727 0.65175 0.65341 0.65757 Alpha virt. eigenvalues -- 0.66150 0.66648 0.67000 0.68135 0.68644 Alpha virt. eigenvalues -- 0.69880 0.70649 0.71006 0.71889 0.72909 Alpha virt. eigenvalues -- 0.73319 0.73751 0.74358 0.75039 0.76582 Alpha virt. eigenvalues -- 0.76834 0.77499 0.78190 0.78455 0.78836 Alpha virt. eigenvalues -- 0.79376 0.79577 0.80221 0.80832 0.81707 Alpha virt. eigenvalues -- 0.81814 0.82113 0.82451 0.83079 0.83740 Alpha virt. eigenvalues -- 0.83913 0.84716 0.84868 0.85155 0.86005 Alpha virt. eigenvalues -- 0.86851 0.87330 0.87911 0.88354 0.88441 Alpha virt. eigenvalues -- 0.88981 0.89445 0.90054 0.90899 0.91801 Alpha virt. eigenvalues -- 0.92357 0.92467 0.93543 0.94094 0.94483 Alpha virt. eigenvalues -- 0.95736 0.96124 0.96448 0.97860 0.98634 Alpha virt. eigenvalues -- 1.00079 1.00653 1.01463 1.01827 1.02065 Alpha virt. eigenvalues -- 1.04166 1.05572 1.06884 1.08479 1.09956 Alpha virt. eigenvalues -- 1.10769 1.10904 1.11333 1.12059 1.13332 Alpha virt. eigenvalues -- 1.13573 1.15382 1.16236 1.17515 1.17848 Alpha virt. eigenvalues -- 1.18721 1.19906 1.20579 1.20881 1.22040 Alpha virt. eigenvalues -- 1.22664 1.23620 1.24827 1.26548 1.26660 Alpha virt. eigenvalues -- 1.28016 1.29043 1.29874 1.30546 1.30903 Alpha virt. eigenvalues -- 1.32960 1.32973 1.34474 1.35116 1.35949 Alpha virt. eigenvalues -- 1.36343 1.36572 1.37320 1.37460 1.37535 Alpha virt. eigenvalues -- 1.38132 1.39059 1.40361 1.40920 1.42625 Alpha virt. eigenvalues -- 1.43276 1.43401 1.44253 1.45762 1.46878 Alpha virt. eigenvalues -- 1.47026 1.48436 1.49419 1.50418 1.50592 Alpha virt. eigenvalues -- 1.51168 1.52231 1.52366 1.54088 1.54714 Alpha virt. eigenvalues -- 1.55980 1.56684 1.59803 1.60400 1.62674 Alpha virt. eigenvalues -- 1.63478 1.65961 1.67228 1.68091 1.69350 Alpha virt. eigenvalues -- 1.70031 1.73462 1.74941 1.75161 1.75701 Alpha virt. eigenvalues -- 1.76465 1.77123 1.77857 1.78942 1.79847 Alpha virt. eigenvalues -- 1.79916 1.80322 1.81617 1.82068 1.82921 Alpha virt. eigenvalues -- 1.83272 1.84379 1.85091 1.85921 1.86729 Alpha virt. eigenvalues -- 1.87041 1.88349 1.88787 1.89845 1.90605 Alpha virt. eigenvalues -- 1.91429 1.91900 1.92721 1.93393 1.93530 Alpha virt. eigenvalues -- 1.94071 1.94182 1.95142 1.95809 1.96192 Alpha virt. eigenvalues -- 1.96420 1.96960 1.97518 1.98132 1.98861 Alpha virt. eigenvalues -- 2.00389 2.00972 2.02252 2.03240 2.04833 Alpha virt. eigenvalues -- 2.05055 2.06173 2.06440 2.07313 2.07868 Alpha virt. eigenvalues -- 2.09274 2.09927 2.10057 2.10965 2.11211 Alpha virt. eigenvalues -- 2.11802 2.13270 2.14469 2.15320 2.16332 Alpha virt. eigenvalues -- 2.16876 2.18199 2.20660 2.22359 2.22568 Alpha virt. eigenvalues -- 2.22897 2.23965 2.25211 2.26304 2.26664 Alpha virt. eigenvalues -- 2.27377 2.28071 2.28616 2.29423 2.30504 Alpha virt. eigenvalues -- 2.30748 2.32022 2.32466 2.32896 2.33246 Alpha virt. eigenvalues -- 2.35185 2.35416 2.36106 2.36711 2.37081 Alpha virt. eigenvalues -- 2.38929 2.39290 2.39995 2.40881 2.41184 Alpha virt. eigenvalues -- 2.41310 2.43261 2.44371 2.44736 2.45387 Alpha virt. eigenvalues -- 2.47412 2.48429 2.49036 2.49737 2.50046 Alpha virt. eigenvalues -- 2.50877 2.51673 2.52280 2.53150 2.53893 Alpha virt. eigenvalues -- 2.56045 2.56569 2.57283 2.57673 2.58410 Alpha virt. eigenvalues -- 2.58996 2.59808 2.62013 2.62833 2.63414 Alpha virt. eigenvalues -- 2.63821 2.64263 2.65281 2.65528 2.65722 Alpha virt. eigenvalues -- 2.66691 2.68833 2.69154 2.70033 2.70744 Alpha virt. eigenvalues -- 2.72146 2.73220 2.74791 2.75643 2.75748 Alpha virt. eigenvalues -- 2.77785 2.78040 2.80086 2.81552 2.82605 Alpha virt. eigenvalues -- 2.83611 2.83683 2.84899 2.86740 2.87986 Alpha virt. eigenvalues -- 2.89727 2.91243 2.91739 2.93356 2.95107 Alpha virt. eigenvalues -- 2.96506 2.97146 3.02467 3.04098 3.05079 Alpha virt. eigenvalues -- 3.05969 3.07339 3.08706 3.09395 3.13315 Alpha virt. eigenvalues -- 3.14631 3.17652 3.18592 3.19410 3.21857 Alpha virt. eigenvalues -- 3.23358 3.25179 3.26931 3.29439 3.33641 Alpha virt. eigenvalues -- 3.36030 3.36780 3.38648 3.39853 3.45747 Alpha virt. eigenvalues -- 3.47264 3.48340 3.49359 3.50092 3.51676 Alpha virt. eigenvalues -- 3.52842 3.58174 3.59367 3.78697 3.79647 Alpha virt. eigenvalues -- 3.83913 3.95949 4.04810 4.06608 4.07500 Alpha virt. eigenvalues -- 4.10688 4.12103 4.13590 4.15881 4.16441 Alpha virt. eigenvalues -- 4.19296 4.23636 4.26660 4.28364 4.31587 Alpha virt. eigenvalues -- 4.35111 4.39245 4.41165 4.42991 4.44675 Alpha virt. eigenvalues -- 4.46730 4.48836 4.54099 4.64413 4.65547 Alpha virt. eigenvalues -- 4.69383 4.76093 4.87861 4.91480 5.32521 Alpha virt. eigenvalues -- 5.76032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.297637 -0.000068 0.000000 -0.000459 -0.000012 -0.000004 2 F -0.000068 9.102266 0.000000 0.000018 -0.000026 -0.000001 3 F 0.000000 0.000000 9.083745 0.000000 -0.000000 -0.000000 4 O -0.000459 0.000018 0.000000 8.229117 -0.003972 0.002910 5 N -0.000012 -0.000026 -0.000000 -0.003972 6.743476 0.285286 6 N -0.000004 -0.000001 -0.000000 0.002910 0.285286 6.792423 7 N -0.000000 -0.000000 0.000000 -0.000102 -0.076699 -0.065806 8 N -0.081649 -0.000000 0.000000 -0.018042 -0.000028 -0.000041 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000498 -0.117285 0.465128 11 C 0.000000 0.000030 -0.000002 0.001153 0.368574 -0.106872 12 C 0.001547 -0.006730 0.000000 -0.059473 0.247762 -0.055771 13 C 0.001169 0.001718 -0.000033 0.233902 -0.056256 -0.002900 14 C -0.058315 -0.007779 0.000000 -0.047208 0.004220 -0.000012 15 C 0.001050 -0.000110 -0.000000 -0.006417 -0.000103 0.000000 16 C 0.308746 0.000281 -0.000000 -0.011042 0.000054 -0.000053 17 C 0.311792 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084446 0.000000 0.000000 0.000547 -0.000001 -0.000000 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003280 -0.000000 -0.000000 0.000105 0.000000 -0.000007 21 C 0.000249 -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 0.000046 -0.000000 -0.000000 -0.000143 0.000000 0.000005 26 C -0.000238 -0.060751 0.003589 -0.051186 -0.004670 0.000066 27 C 0.000004 0.002893 -0.037961 -0.008894 0.000763 0.000046 28 C 0.000000 -0.000063 0.288392 0.000752 -0.000014 0.000002 29 C 0.000000 0.002928 -0.043157 -0.000008 0.000019 0.000000 30 C -0.000001 -0.042668 0.003323 -0.000062 -0.000002 0.000001 31 C -0.000026 0.278500 0.000113 0.003095 -0.001218 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005560 -0.049531 33 H -0.000000 -0.000144 -0.000001 0.000041 -0.044979 0.003082 34 H 0.001003 0.000002 0.000000 0.284651 -0.000783 0.003345 35 H -0.001817 0.016609 -0.000000 0.003434 0.000000 -0.000002 36 H -0.028976 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000061 -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 0.000181 0.000000 -0.000007 41 H 0.000000 -0.000014 -0.000786 0.015493 -0.000081 0.000017 42 H -0.000000 -0.000018 -0.000903 0.000000 0.000000 0.000000 43 H 0.000000 0.000068 -0.000018 0.000000 0.000000 0.000000 44 H 0.000137 0.014594 -0.000000 0.003285 -0.032927 0.002986 45 H -0.001045 0.000123 -0.000000 -0.002127 -0.033087 0.005700 46 H 0.000122 -0.000005 0.000000 0.012477 -0.000002 -0.000001 47 H 0.002410 -0.000002 0.000000 0.000185 0.000001 0.000000 48 H -0.000244 0.000063 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081649 -0.000000 -0.000000 0.000000 0.001547 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006730 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000102 -0.018042 -0.000000 0.000498 0.001153 -0.059473 5 N -0.076699 -0.000028 -0.000000 -0.117285 0.368574 0.247762 6 N -0.065806 -0.000041 -0.000000 0.465128 -0.106872 -0.055771 7 N 6.748721 0.000000 0.000000 0.452295 0.508664 0.006172 8 N 0.000000 6.966434 -0.000000 0.000001 -0.000004 -0.005900 9 N 0.000000 -0.000000 6.726713 -0.000000 -0.000000 0.000000 10 C 0.452295 0.000001 -0.000000 4.718352 -0.126220 0.009237 11 C 0.508664 -0.000004 -0.000000 -0.126220 4.720264 -0.039144 12 C 0.006172 -0.005900 0.000000 0.009237 -0.039144 5.089979 13 C 0.000019 -0.002738 0.000000 0.000347 -0.004801 0.332761 14 C -0.000001 -0.061951 0.000000 0.000005 0.000164 -0.072332 15 C 0.000000 -0.005145 -0.000000 -0.000000 -0.000001 0.005315 16 C -0.000000 0.403271 0.000000 0.000002 -0.000012 -0.007629 17 C 0.000000 -0.102957 -0.000000 0.000000 0.000000 -0.000101 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-0.000031 35 H 0.000003 0.000734 0.000181 0.004761 -0.003142 -0.003280 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 -0.000011 42 H -0.005002 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.522017 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.533150 -0.020861 -0.000014 -0.000001 -0.000005 45 H -0.000000 -0.020861 0.517523 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000014 -0.000008 0.535517 -0.026425 -0.024797 47 H -0.000000 -0.000001 -0.000003 -0.026425 0.554786 -0.026134 48 H -0.000001 -0.000005 -0.000002 -0.024797 -0.026134 0.543546 Mulliken charges: 1 1 S 0.328113 2 F -0.301713 3 F -0.296302 4 O -0.582715 5 N -0.283571 6 N -0.279980 7 N -0.500782 8 N -0.524948 9 N -0.510904 10 C 0.187461 11 C 0.274192 12 C -0.118567 13 C 0.244406 14 C -0.171397 15 C -0.375564 16 C 0.060543 17 C -0.397225 18 C 0.273052 19 C 0.274257 20 C 0.062739 21 C -0.151676 22 C -0.113910 23 C 0.048725 24 C -0.109977 25 C -0.138738 26 C -0.050428 27 C -0.178328 28 C 0.360361 29 C -0.184717 30 C -0.180590 31 C 0.325823 32 H 0.154339 33 H 0.172924 34 H 0.353936 35 H 0.163255 36 H 0.195675 37 H 0.149543 38 H 0.167614 39 H 0.169023 40 H 0.165140 41 H 0.183116 42 H 0.164883 43 H 0.165782 44 H 0.172427 45 H 0.180030 46 H 0.158468 47 H 0.144722 48 H 0.151484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328113 2 F -0.301713 3 F -0.296302 4 O -0.228780 5 N -0.283571 6 N -0.279980 7 N -0.500782 8 N -0.524948 9 N -0.510904 10 C 0.341800 11 C 0.447116 12 C 0.233890 13 C 0.244406 14 C -0.008142 15 C 0.079110 16 C 0.060543 17 C -0.201550 18 C 0.273052 19 C 0.274257 20 C 0.062739 21 C -0.002133 22 C 0.053704 23 C 0.048725 24 C 0.059046 25 C 0.026402 26 C -0.050428 27 C 0.004788 28 C 0.360361 29 C -0.019834 30 C -0.014807 31 C 0.325823 Electronic spatial extent (au): = 99686.6264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6255 Y= 0.5909 Z= -2.8082 Tot= 10.0441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.8678 YY= -190.9414 ZZ= -223.2898 XY= -79.1370 XZ= -74.1547 YZ= -7.3528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1652 YY= 13.0916 ZZ= -19.2568 XY= -79.1370 XZ= -74.1547 YZ= -7.3528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -280.0129 YYY= -4957.2365 ZZZ= -3738.0987 XYY= -831.9988 XXY= -1655.2747 XXZ= -1185.5676 XZZ= -844.8223 YZZ= -1538.3274 YYZ= -1186.1799 XYZ= -463.6041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4130.1601 YYYY= -90501.1932 ZZZZ= -56186.8878 XXXY= -2066.3593 XXXZ= -2654.2172 YYYX= -9842.6850 YYYZ= -26610.1235 ZZZX= -10740.7279 ZZZY= -23499.5569 XXYY= -15870.5134 XXZZ= -10539.1199 YYZZ= -21403.0322 XXYZ= -8339.5247 YYXZ= -4179.3037 ZZXY= -4587.6285 N-N= 3.136216147762D+03 E-N=-1.047258934191D+04 KE= 1.781322303927D+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 0.000487871 -0.000309892 0.000280340 2 9 0.000672469 -0.000187603 -0.000293405 3 9 0.001543462 -0.000401994 -0.000784202 4 8 0.001682599 0.000136617 0.000379513 5 7 0.000644076 0.000948340 -0.001163355 6 7 0.000393730 0.000829243 -0.000729401 7 7 0.001389524 0.000010935 0.000629776 8 7 0.001080202 0.000122011 -0.000379804 9 7 0.000467309 -0.000231484 0.000386069 10 6 0.001601783 -0.000006410 0.001009196 11 6 -0.002900255 -0.001311621 -0.000046130 12 6 -0.001500623 -0.000443452 -0.000083025 13 6 -0.001085113 0.000265841 -0.000507100 14 6 -0.000021189 0.000276165 0.000043945 15 6 0.000141221 0.000098428 -0.000078440 16 6 -0.000881411 0.000240456 0.000179411 17 6 -0.000085698 -0.000033613 -0.000019396 18 6 -0.000294449 0.000176702 -0.000090209 19 6 -0.000741467 0.000403858 -0.000685284 20 6 -0.000144385 -0.000017017 -0.000116580 21 6 -0.000468167 0.000334112 0.000467207 22 6 -0.000022508 -0.000051062 0.000868112 23 6 -0.000222445 0.000118095 -0.000155745 24 6 0.000927641 -0.000362232 -0.000372322 25 6 0.000218928 -0.000022403 -0.000245205 26 6 -0.000098638 0.000122751 0.000277009 27 6 0.000338365 0.000096902 -0.000163749 28 6 -0.001875936 0.000451622 0.001044285 29 6 0.000290110 -0.000052376 -0.000227208 30 6 -0.000134643 0.000026474 0.000023885 31 6 -0.000472720 0.000152705 0.000169929 32 1 0.000196860 0.000006082 0.000120391 33 1 -0.000128549 -0.000025215 0.000229778 34 1 -0.000868200 -0.000905566 0.000375458 35 1 0.000191854 -0.000205715 0.000102836 36 1 -0.000203765 0.000106537 0.000039870 37 1 0.000124531 -0.000204309 0.000105984 38 1 -0.000294824 0.000123428 -0.000075571 39 1 -0.000093258 0.000021896 -0.000252330 40 1 0.000216867 -0.000161635 0.000041135 41 1 0.000004197 -0.000127495 -0.000246875 42 1 -0.000197456 0.000083761 -0.000036293 43 1 0.000126817 0.000006427 -0.000124039 44 1 0.000282340 -0.000142992 0.000289869 45 1 -0.000246850 0.000101964 -0.000206831 46 1 -0.000025165 -0.000224051 0.000030604 47 1 0.000104660 0.000192595 0.000031630 48 1 -0.000119703 -0.000025810 -0.000043733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900255 RMS 0.000566900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002448925 RMS 0.000370596 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=-2.33596351D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03286473 RMS(Int)= 0.00022361 Iteration 2 RMS(Cart)= 0.00038925 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00024 0.00000 -0.00078 -0.00078 3.28557 R2 3.24382 -0.00038 0.00000 -0.00120 -0.00120 3.24262 R3 2.56616 -0.00075 0.00000 -0.00140 -0.00140 2.56476 R4 2.53480 0.00177 0.00000 0.00311 0.00311 2.53790 R5 2.64697 0.00123 0.00000 0.00270 0.00270 2.64967 R6 1.84223 0.00082 0.00000 0.00157 0.00157 1.84381 R7 2.54866 0.00094 0.00000 0.00152 0.00152 2.55018 R8 2.54755 -0.00157 0.00000 -0.00296 -0.00296 2.54460 R9 2.71774 0.00127 0.00000 0.00319 0.00319 2.72093 R10 2.49635 0.00019 0.00000 0.00034 0.00034 2.49669 R11 2.56604 0.00013 0.00000 0.00044 0.00044 2.56648 R12 2.49023 0.00245 0.00000 0.00399 0.00399 2.49422 R13 2.46123 0.00035 0.00000 0.00056 0.00056 2.46179 R14 2.59958 0.00026 0.00000 0.00056 0.00056 2.60014 R15 2.19699 0.00065 0.00000 0.00051 0.00051 2.19750 R16 2.04303 0.00023 0.00000 0.00065 0.00065 2.04367 R17 2.04273 -0.00011 0.00000 -0.00031 -0.00031 2.04242 R18 2.93835 -0.00000 0.00000 -0.00001 -0.00001 2.93834 R19 2.06259 -0.00038 0.00000 -0.00108 -0.00108 2.06150 R20 2.06294 -0.00019 0.00000 -0.00054 -0.00054 2.06240 R21 2.95482 -0.00048 0.00000 -0.00182 -0.00182 2.95300 R22 2.87260 0.00041 0.00000 0.00135 0.00135 2.87395 R23 2.89666 -0.00000 0.00000 -0.00001 -0.00001 2.89665 R24 2.83740 -0.00010 0.00000 -0.00031 -0.00031 2.83709 R25 2.06714 -0.00029 0.00000 -0.00085 -0.00085 2.06629 R26 2.06362 0.00010 0.00000 0.00030 0.00030 2.06392 R27 2.06616 -0.00019 0.00000 -0.00055 -0.00055 2.06562 R28 2.06578 0.00003 0.00000 0.00009 0.00009 2.06587 R29 2.59151 0.00012 0.00000 0.00023 0.00023 2.59174 R30 2.04241 0.00012 0.00000 0.00032 0.00032 2.04273 R31 2.77206 -0.00002 0.00000 -0.00005 -0.00005 2.77201 R32 2.70247 -0.00044 0.00000 -0.00107 -0.00107 2.70140 R33 2.64938 0.00061 0.00000 0.00134 0.00134 2.65072 R34 2.64890 0.00068 0.00000 0.00151 0.00151 2.65040 R35 2.61866 -0.00005 0.00000 -0.00011 -0.00011 2.61855 R36 2.05211 -0.00014 0.00000 -0.00041 -0.00041 2.05170 R37 2.64961 0.00055 0.00000 0.00121 0.00121 2.65082 R38 2.05093 -0.00003 0.00000 -0.00009 -0.00009 2.05084 R39 2.64792 0.00046 0.00000 0.00100 0.00100 2.64892 R40 2.62030 -0.00011 0.00000 -0.00024 -0.00024 2.62007 R41 2.05097 0.00001 0.00000 0.00002 0.00002 2.05100 R42 2.04992 -0.00001 0.00000 -0.00003 -0.00003 2.04989 R43 2.63509 0.00036 0.00000 0.00079 0.00079 2.63588 R44 2.63868 0.00009 0.00000 0.00022 0.00022 2.63890 R45 2.62289 -0.00005 0.00000 -0.00011 -0.00011 2.62278 R46 2.04656 -0.00003 0.00000 -0.00008 -0.00008 2.04648 R47 2.62372 -0.00006 0.00000 -0.00015 -0.00015 2.62357 R48 2.63003 -0.00007 0.00000 -0.00017 -0.00017 2.62986 R49 2.04972 0.00004 0.00000 0.00010 0.00010 2.04983 R50 2.61955 0.00016 0.00000 0.00034 0.00034 2.61989 R51 2.05045 -0.00004 0.00000 -0.00012 -0.00012 2.05033 A1 1.56259 0.00017 0.00000 0.00044 0.00044 1.56304 A2 1.86042 -0.00072 0.00000 -0.00448 -0.00448 1.85594 A3 1.91552 -0.00032 0.00000 -0.00169 -0.00169 1.91383 A4 2.10058 0.00096 0.00000 0.00419 0.00419 2.10477 A5 2.26117 -0.00064 0.00000 -0.00226 -0.00226 2.25891 A6 1.78255 0.00128 0.00000 0.00484 0.00484 1.78739 A7 1.78328 0.00053 0.00000 0.00309 0.00309 1.78637 A8 1.96359 -0.00049 0.00000 -0.00172 -0.00172 1.96187 A9 2.01515 -0.00134 0.00000 -0.00552 -0.00552 2.00964 A10 2.11981 0.00067 0.00000 0.00274 0.00274 2.12255 A11 2.14820 0.00067 0.00000 0.00278 0.00278 2.15098 A12 1.92817 -0.00016 0.00000 -0.00070 -0.00070 1.92747 A13 2.14363 -0.00010 0.00000 -0.00079 -0.00079 2.14284 A14 2.21139 0.00026 0.00000 0.00148 0.00148 2.21286 A15 1.94110 -0.00033 0.00000 -0.00123 -0.00124 1.93987 A16 1.91278 -0.00013 0.00000 -0.00233 -0.00233 1.91045 A17 1.85838 0.00036 0.00000 0.00376 0.00376 1.86214 A18 1.93055 0.00029 0.00000 0.00108 0.00108 1.93163 A19 1.91935 -0.00001 0.00000 0.00053 0.00053 1.91988 A20 1.89994 -0.00017 0.00000 -0.00176 -0.00176 1.89818 A21 1.92148 0.00009 0.00000 -0.00125 -0.00126 1.92021 A22 1.92890 -0.00039 0.00000 -0.00437 -0.00439 1.92451 A23 1.86861 0.00025 0.00000 0.00404 0.00405 1.87266 A24 1.91484 -0.00016 0.00000 -0.00266 -0.00267 1.91217 A25 1.89900 -0.00013 0.00000 0.00081 0.00082 1.89981 A26 1.93038 0.00036 0.00000 0.00365 0.00365 1.93403 A27 1.93621 0.00027 0.00000 0.00058 0.00057 1.93678 A28 1.91501 -0.00076 0.00000 -0.00607 -0.00607 1.90894 A29 1.89021 0.00025 0.00000 0.00306 0.00306 1.89327 A30 1.91551 0.00031 0.00000 0.00046 0.00046 1.91596 A31 1.91164 -0.00024 0.00000 0.00036 0.00036 1.91200 A32 1.89462 0.00017 0.00000 0.00167 0.00168 1.89629 A33 1.91638 0.00024 0.00000 0.00194 0.00194 1.91832 A34 1.93361 -0.00026 0.00000 -0.00225 -0.00225 1.93136 A35 1.92708 0.00007 0.00000 0.00064 0.00063 1.92772 A36 1.89999 -0.00004 0.00000 -0.00070 -0.00070 1.89929 A37 1.89182 -0.00001 0.00000 0.00121 0.00120 1.89302 A38 1.89416 0.00001 0.00000 -0.00080 -0.00080 1.89336 A39 1.98109 0.00018 0.00000 0.00076 0.00075 1.98184 A40 2.14705 0.00062 0.00000 0.00244 0.00243 2.14948 A41 2.15505 -0.00079 0.00000 -0.00320 -0.00321 2.15184 A42 1.92694 -0.00012 0.00000 -0.00063 -0.00064 1.92630 A43 2.11199 -0.00013 0.00000 -0.00087 -0.00087 2.11112 A44 2.24383 0.00026 0.00000 0.00158 0.00158 2.24541 A45 1.99046 0.00027 0.00000 0.00116 0.00116 1.99163 A46 2.08318 -0.00014 0.00000 -0.00058 -0.00058 2.08260 A47 2.20946 -0.00013 0.00000 -0.00057 -0.00057 2.20889 A48 2.11744 -0.00018 0.00000 -0.00077 -0.00077 2.11667 A49 2.08919 -0.00010 0.00000 -0.00043 -0.00043 2.08877 A50 2.07655 0.00028 0.00000 0.00120 0.00120 2.07775 A51 2.10785 -0.00018 0.00000 -0.00070 -0.00070 2.10714 A52 2.09504 0.00028 0.00000 0.00157 0.00157 2.09661 A53 2.08006 -0.00010 0.00000 -0.00083 -0.00083 2.07923 A54 2.09101 -0.00031 0.00000 -0.00131 -0.00131 2.08970 A55 2.10481 -0.00018 0.00000 -0.00142 -0.00142 2.10339 A56 2.08731 0.00049 0.00000 0.00273 0.00273 2.09004 A57 2.09369 -0.00026 0.00000 -0.00106 -0.00106 2.09263 A58 2.09723 -0.00042 0.00000 -0.00170 -0.00170 2.09553 A59 2.09226 0.00067 0.00000 0.00276 0.00276 2.09502 A60 2.09213 -0.00046 0.00000 -0.00202 -0.00202 2.09011 A61 2.08765 0.00050 0.00000 0.00272 0.00272 2.09037 A62 2.10341 -0.00004 0.00000 -0.00070 -0.00070 2.10270 A63 2.10649 0.00000 0.00000 0.00008 0.00008 2.10657 A64 2.07896 0.00028 0.00000 0.00168 0.00168 2.08064 A65 2.09772 -0.00028 0.00000 -0.00176 -0.00176 2.09596 A66 2.09785 0.00040 0.00000 0.00160 0.00160 2.09944 A67 2.13706 -0.00006 0.00000 -0.00026 -0.00027 2.13680 A68 2.04738 -0.00034 0.00000 -0.00125 -0.00125 2.04613 A69 2.09471 0.00001 0.00000 0.00007 0.00007 2.09477 A70 2.08446 0.00020 0.00000 0.00127 0.00126 2.08573 A71 2.10392 -0.00021 0.00000 -0.00128 -0.00128 2.10264 A72 2.07437 -0.00030 0.00000 -0.00120 -0.00120 2.07317 A73 2.07677 0.00003 0.00000 0.00015 0.00015 2.07692 A74 2.13204 0.00027 0.00000 0.00105 0.00105 2.13309 A75 2.06618 -0.00019 0.00000 -0.00092 -0.00092 2.06526 A76 2.09500 0.00031 0.00000 0.00183 0.00183 2.09682 A77 2.12201 -0.00012 0.00000 -0.00090 -0.00090 2.12110 A78 2.08173 0.00003 0.00000 0.00012 0.00012 2.08185 A79 2.12207 -0.00019 0.00000 -0.00115 -0.00115 2.12091 A80 2.07939 0.00016 0.00000 0.00103 0.00103 2.08042 A81 2.08528 -0.00022 0.00000 -0.00093 -0.00093 2.08435 A82 2.05352 0.00001 0.00000 -0.00001 -0.00001 2.05351 A83 2.14433 0.00022 0.00000 0.00093 0.00093 2.14526 A84 3.13973 0.00004 0.00000 0.00215 0.00215 3.14188 A85 3.14472 -0.00006 0.00000 -0.00363 -0.00363 3.14109 D1 -0.00078 -0.00002 0.00000 -0.00172 -0.00172 -0.00251 D2 -3.14071 0.00007 0.00000 0.00475 0.00476 -3.13595 D3 0.00840 0.00001 0.00000 0.00101 0.00102 0.00941 D4 -3.10463 -0.00004 0.00000 -0.00147 -0.00147 -3.10610 D5 1.18929 0.00040 0.00000 0.02922 0.02922 1.21851 D6 -0.92880 0.00081 0.00000 0.03625 0.03624 -0.89256 D7 -3.03232 0.00044 0.00000 0.03185 0.03186 -3.00046 D8 0.01233 -0.00001 0.00000 -0.00118 -0.00118 0.01115 D9 3.04806 -0.00004 0.00000 0.00070 0.00070 3.04877 D10 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-0.00113 -0.00113 0.01287 D29 -3.14046 0.00001 0.00000 0.00021 0.00021 -3.14025 D30 0.88130 0.00050 0.00000 0.04183 0.04183 0.92314 D31 3.00776 -0.00004 0.00000 0.03383 0.03383 3.04160 D32 -1.16145 0.00023 0.00000 0.03719 0.03719 -1.12426 D33 3.01113 0.00031 0.00000 0.03877 0.03877 3.04990 D34 -1.14560 -0.00023 0.00000 0.03077 0.03077 -1.11483 D35 0.96838 0.00004 0.00000 0.03413 0.03413 1.00251 D36 -1.17290 0.00027 0.00000 0.03761 0.03761 -1.13529 D37 0.95356 -0.00027 0.00000 0.02961 0.02961 0.98317 D38 3.06754 -0.00001 0.00000 0.03296 0.03296 3.10050 D39 -1.02053 -0.00021 0.00000 -0.01128 -0.01128 -1.03181 D40 1.09888 -0.00016 0.00000 -0.01438 -0.01437 1.08452 D41 -3.11900 -0.00025 0.00000 -0.01403 -0.01402 -3.13302 D42 3.14064 0.00004 0.00000 -0.00513 -0.00513 3.13551 D43 -1.02313 0.00010 0.00000 -0.00822 -0.00822 -1.03135 D44 1.04217 0.00001 0.00000 -0.00787 -0.00788 1.03429 D45 1.04568 0.00008 0.00000 -0.00673 -0.00674 1.03894 D46 -3.11809 0.00013 0.00000 -0.00983 -0.00983 -3.12792 D47 -1.05279 0.00004 0.00000 -0.00948 -0.00948 -1.06227 D48 -0.04909 -0.00001 0.00000 0.01430 0.01430 -0.03479 D49 3.13921 -0.00004 0.00000 0.01209 0.01209 -3.13188 D50 2.02708 0.00016 0.00000 0.01552 0.01552 2.04260 D51 -1.06780 0.00014 0.00000 0.01331 0.01331 -1.05449 D52 -2.15167 0.00010 0.00000 0.01501 0.01501 -2.13667 D53 1.03663 0.00008 0.00000 0.01280 0.01280 1.04943 D54 0.99809 -0.00021 0.00000 0.00110 0.00110 0.99919 D55 3.09734 -0.00027 0.00000 0.00004 0.00004 3.09738 D56 -1.08689 -0.00039 0.00000 -0.00201 -0.00202 -1.08891 D57 -1.12103 0.00037 0.00000 0.00803 0.00803 -1.11300 D58 0.97821 0.00031 0.00000 0.00697 0.00697 0.98519 D59 3.07717 0.00019 0.00000 0.00492 0.00492 3.08209 D60 3.08377 0.00012 0.00000 0.00548 0.00548 3.08925 D61 -1.10017 0.00006 0.00000 0.00443 0.00443 -1.09574 D62 0.99879 -0.00006 0.00000 0.00237 0.00237 1.00116 D63 2.33916 0.00006 0.00000 0.01494 0.01494 2.35410 D64 -0.80060 0.00015 0.00000 0.02205 0.02205 -0.77855 D65 -1.81223 0.00010 0.00000 0.01202 0.01202 -1.80020 D66 1.33120 0.00019 0.00000 0.01913 0.01913 1.35033 D67 0.27659 0.00010 0.00000 0.01374 0.01375 0.29034 D68 -2.86317 0.00019 0.00000 0.02086 0.02086 -2.84231 D69 -0.01428 -0.00001 0.00000 -0.00019 -0.00019 -0.01448 D70 3.14128 -0.00003 0.00000 -0.00165 -0.00165 3.13963 D71 3.09600 0.00004 0.00000 0.00248 0.00248 3.09848 D72 -0.03162 0.00002 0.00000 0.00102 0.00102 -0.03060 D73 2.84878 0.00001 0.00000 0.00111 0.00111 2.84989 D74 -0.29227 0.00002 0.00000 0.00200 0.00200 -0.29028 D75 -0.30745 0.00003 0.00000 0.00265 0.00265 -0.30481 D76 2.83468 0.00005 0.00000 0.00354 0.00354 2.83822 D77 3.12862 0.00003 0.00000 0.00134 0.00134 3.12997 D78 -0.03686 0.00007 0.00000 0.00343 0.00343 -0.03343 D79 -0.01351 0.00001 0.00000 0.00046 0.00046 -0.01305 D80 3.10419 0.00005 0.00000 0.00255 0.00255 3.10674 D81 -3.13201 -0.00003 0.00000 -0.00148 -0.00148 -3.13349 D82 0.00313 -0.00004 0.00000 -0.00212 -0.00212 0.00101 D83 0.01012 -0.00001 0.00000 -0.00061 -0.00061 0.00950 D84 -3.13794 -0.00003 0.00000 -0.00125 -0.00125 -3.13918 D85 0.00699 0.00000 0.00000 0.00020 0.00020 0.00719 D86 3.13735 0.00002 0.00000 0.00085 0.00085 3.13821 D87 -3.11091 -0.00004 0.00000 -0.00190 -0.00190 -3.11281 D88 0.01945 -0.00003 0.00000 -0.00125 -0.00125 0.01820 D89 3.14119 -0.00001 0.00000 -0.00060 -0.00060 3.14059 D90 0.00305 -0.00002 0.00000 -0.00072 -0.00072 0.00233 D91 0.01072 -0.00002 0.00000 -0.00122 -0.00122 0.00949 D92 -3.12742 -0.00003 0.00000 -0.00134 -0.00134 -3.12877 D93 3.13866 0.00001 0.00000 0.00045 0.00045 3.13911 D94 -0.00083 0.00003 0.00000 0.00135 0.00135 0.00051 D95 -0.00639 0.00001 0.00000 0.00057 0.00057 -0.00582 D96 3.13730 0.00003 0.00000 0.00147 0.00147 3.13877 D97 -0.00027 0.00000 0.00000 0.00010 0.00010 -0.00017 D98 -3.13534 0.00001 0.00000 0.00073 0.00073 -3.13461 D99 3.13920 -0.00002 0.00000 -0.00080 -0.00080 3.13840 D100 0.00414 -0.00000 0.00000 -0.00017 -0.00017 0.00396 D101 -3.09797 -0.00004 0.00000 -0.00209 -0.00209 -3.10007 D102 0.02883 0.00006 0.00000 0.00211 0.00211 0.03094 D103 -0.00074 -0.00000 0.00000 0.00002 0.00002 -0.00072 D104 3.12606 0.00009 0.00000 0.00423 0.00423 3.13029 D105 -0.03498 0.00006 0.00000 0.00301 0.00300 -0.03197 D106 3.09508 0.00004 0.00000 0.00207 0.00207 3.09716 D107 -3.13114 0.00002 0.00000 0.00079 0.00079 -3.13035 D108 -0.00107 0.00000 0.00000 -0.00015 -0.00015 -0.00122 D109 3.14142 -0.00001 0.00000 -0.00054 -0.00054 3.14089 D110 0.00224 0.00000 0.00000 0.00003 0.00003 0.00227 D111 0.01478 -0.00011 0.00000 -0.00481 -0.00480 0.00998 D112 -3.12440 -0.00009 0.00000 -0.00424 -0.00423 -3.12864 D113 -3.14104 0.00002 0.00000 0.00060 0.00060 -3.14044 D114 -0.00148 0.00002 0.00000 0.00098 0.00098 -0.00050 D115 -0.00185 0.00000 0.00000 0.00003 0.00003 -0.00183 D116 3.13771 0.00001 0.00000 0.00041 0.00041 3.13811 D117 0.00003 -0.00000 0.00000 -0.00014 -0.00014 -0.00011 D118 3.14154 -0.00001 0.00000 -0.00044 -0.00045 3.14110 D119 -3.13950 -0.00001 0.00000 -0.00053 -0.00053 -3.14003 D120 0.00201 -0.00002 0.00000 -0.00084 -0.00084 0.00118 D121 3.13170 -0.00002 0.00000 -0.00071 -0.00072 3.13099 D122 0.00144 0.00000 0.00000 0.00021 0.00021 0.00165 D123 -0.00981 -0.00001 0.00000 -0.00042 -0.00042 -0.01023 D124 -3.14007 0.00001 0.00000 0.00050 0.00050 -3.13957 Item Value Threshold Converged? Maximum Force 0.002449 0.000002 NO RMS Force 0.000371 0.000001 NO Maximum Displacement 0.129456 0.000006 NO RMS Displacement 0.032879 0.000004 NO Predicted change in Energy=-1.190405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.012896 7.939419 6.681588 2 9 0 -2.023602 10.819342 2.836712 3 9 0 2.439911 9.502854 0.041569 4 8 0 1.024545 8.371586 4.480289 5 7 0 1.082734 11.113209 5.119868 6 7 0 2.072846 10.816157 5.987380 7 7 0 2.761940 12.376012 4.501838 8 7 0 -0.532823 7.363506 6.463487 9 7 0 3.845120 4.350778 11.920504 10 6 0 3.053851 11.600798 5.578093 11 6 0 1.514312 12.035197 4.238475 12 6 0 -0.157050 10.381420 5.144309 13 6 0 -0.102702 9.153848 4.191506 14 6 0 -1.405658 8.306770 4.354804 15 6 0 -1.389785 7.090567 3.421957 16 6 0 -1.528667 7.852017 5.780300 17 6 0 -2.210180 7.270483 8.042672 18 6 0 -0.891031 7.034771 7.750663 19 6 0 3.041699 4.809112 11.215729 20 6 0 0.117122 6.471945 8.655430 21 6 0 -0.084857 6.443109 10.043214 22 6 0 0.869155 5.896288 10.886392 23 6 0 2.054543 5.372974 10.349067 24 6 0 2.272209 5.406679 8.964734 25 6 0 1.309142 5.952380 8.129846 26 6 0 0.044563 9.648347 2.760875 27 6 0 1.182609 9.329665 2.020000 28 6 0 1.334016 9.824730 0.732253 29 6 0 0.383218 10.642936 0.137278 30 6 0 -0.756717 10.968816 0.866031 31 6 0 -0.905382 10.470514 2.151199 32 1 0 4.012122 11.618554 6.079063 33 1 0 0.892102 12.420809 3.443310 34 1 0 0.855973 7.956744 5.347168 35 1 0 -2.263546 8.940820 4.114787 36 1 0 -2.745505 7.067222 8.959518 37 1 0 -0.986640 6.869748 10.471630 38 1 0 0.710671 5.878629 11.959869 39 1 0 3.192078 5.002936 8.553883 40 1 0 1.469109 5.975369 7.057197 41 1 0 1.947967 8.703176 2.461042 42 1 0 0.537535 11.013669 -0.870374 43 1 0 -1.532283 11.604506 0.451793 44 1 0 -0.977038 11.046334 4.869410 45 1 0 -0.304649 10.049033 6.173305 46 1 0 -0.505863 6.480685 3.620924 47 1 0 -2.282264 6.477612 3.572240 48 1 0 -1.361311 7.410937 2.377131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904664 0.000000 3 F 8.733114 5.428528 0.000000 4 O 4.618811 4.240761 4.794294 0.000000 5 N 5.411663 3.866326 5.497663 2.815838 0.000000 6 N 5.884074 5.167940 6.100178 3.057154 1.349496 7 N 7.601540 5.300687 5.315330 4.365138 2.190061 8 N 2.555387 5.226731 7.392901 2.715639 4.298326 9 N 9.346495 12.601567 13.024115 8.915119 9.980476 10 C 7.171390 5.822918 5.952427 3.968762 2.081590 11 C 6.575699 3.995007 4.988338 3.704105 1.346543 12 C 4.059859 3.000133 5.792585 2.424154 1.439852 13 C 4.018031 2.880832 4.879412 1.402147 2.471075 14 C 2.851681 2.999913 5.901103 2.434304 3.827992 15 C 3.739015 3.827271 5.649134 2.930882 5.017759 16 C 1.738647 4.208882 7.169931 2.911850 4.229770 17 C 1.715919 6.303271 9.519689 4.936239 5.844023 18 C 2.542366 6.304967 8.753098 4.018937 5.239321 19 C 8.186293 11.488606 12.134876 7.882023 8.985472 20 C 3.980773 7.572321 9.422333 4.675881 5.913877 21 C 4.702435 8.651232 10.759618 5.991321 6.885669 22 C 6.076601 9.869237 11.536237 6.869454 7.779117 23 C 6.761359 10.135564 11.110757 6.670467 7.825550 24 C 6.289664 9.235993 9.819859 5.518839 6.983003 25 C 4.972504 7.925388 8.905320 4.387804 5.978744 26 C 5.257422 2.377875 3.626773 2.355179 2.964535 27 C 6.423819 3.628491 2.350530 2.644980 3.577735 28 C 7.605565 4.085535 1.343001 4.031770 4.579791 29 C 7.853062 3.620890 2.353494 4.942881 5.053383 30 C 6.934572 2.347536 3.612092 4.793887 4.636762 31 C 5.601114 1.357212 4.071596 3.681681 3.630242 32 H 7.952984 6.897937 6.587819 4.693026 3.123579 33 H 6.768922 3.381418 4.741520 4.181994 2.134714 34 H 4.092569 4.773762 5.748799 0.975700 3.172752 35 H 2.855310 2.284708 6.247359 3.356958 4.114249 36 H 2.453811 7.217222 10.599559 5.998178 6.765229 37 H 4.428807 8.658323 11.289848 6.495887 7.136569 38 H 6.780270 10.729347 12.576611 7.890341 8.621187 39 H 7.115485 9.680906 9.657872 5.713158 7.319647 40 H 4.907845 7.312701 7.912309 3.546822 5.504537 41 H 6.557934 4.515822 2.595253 2.244999 3.691375 42 H 8.893183 4.509953 2.594848 5.987268 6.015825 43 H 7.378037 2.558460 4.512599 5.763499 5.373138 44 H 4.132993 2.297538 6.112767 3.363336 2.076020 45 H 3.470364 3.831582 6.740111 2.728899 2.041330 46 H 4.216726 4.662881 5.533793 2.579954 5.121596 47 H 3.512655 4.411181 6.626964 3.917483 5.933559 48 H 4.640622 3.502437 4.927499 3.322413 5.215628 6 7 8 9 10 6 N 0.000000 7 N 2.261600 0.000000 8 N 4.351666 6.311003 0.000000 9 N 8.952320 10.982453 7.617214 0.000000 10 C 1.321192 1.358121 5.621638 9.665148 0.000000 11 C 2.203790 1.319883 5.564723 11.112900 2.086495 12 C 2.423263 3.593281 3.315002 9.914778 3.461927 13 C 3.274362 4.322594 2.924419 9.919284 4.227768 14 C 4.589371 5.826597 2.469439 10.022991 5.677525 15 C 5.696599 6.807268 3.171716 10.350651 6.688574 16 C 4.669037 6.364771 1.302725 8.879097 5.923995 17 C 5.927929 7.957758 2.305647 7.760729 7.248159 18 C 5.117872 7.240713 1.375937 6.857296 6.413327 19 C 8.022400 10.119910 6.471936 1.162868 8.826670 20 C 5.460360 7.688004 2.453962 5.390549 6.663297 21 C 6.342635 8.602932 3.723205 4.831851 7.509365 22 C 7.046580 9.291500 4.866247 3.509182 8.092735 23 C 6.975162 9.150576 5.074881 2.592386 7.908641 24 C 6.177931 8.290289 4.237171 3.510776 7.102635 25 C 5.369333 7.519050 2.856723 4.833777 6.438951 26 C 3.985982 4.225547 4.388987 11.243099 4.561206 27 C 4.329236 4.234859 5.152967 11.397292 4.617317 28 C 5.398626 4.770511 6.510741 12.706170 5.440075 29 C 6.091678 5.264147 7.184338 13.799291 6.136143 30 C 5.853029 5.251689 6.661824 13.681253 6.092894 31 C 4.868840 4.754543 5.328051 12.468270 5.356928 32 H 2.100722 2.150427 6.237768 9.325819 1.081466 33 H 3.231309 2.149135 6.060379 12.070979 3.146883 34 H 3.172838 4.886433 1.877992 8.071353 4.261822 35 H 5.082105 6.099661 3.316581 10.923072 6.123027 36 H 6.790039 8.853593 3.348719 7.718993 8.100610 37 H 6.711415 8.944787 4.063860 5.638293 7.915498 38 H 7.867994 10.101778 5.827638 3.487212 8.885988 39 H 6.452376 8.424152 4.880260 3.490833 7.239214 40 H 4.994220 7.012096 2.507419 5.651237 6.028649 41 H 4.112827 4.279851 4.895774 10.584138 4.397181 42 H 7.030291 5.971986 8.261651 14.796648 6.946891 43 H 6.652907 5.953019 7.424653 14.596724 6.878342 44 H 3.256476 3.985362 4.037528 10.853645 4.130101 45 H 2.505101 4.196737 2.710780 9.095108 3.747236 46 H 5.571910 6.797751 2.976619 9.609921 6.535873 47 H 6.604761 7.816602 3.493517 10.571744 7.664503 48 H 6.035136 6.794670 4.169766 11.293692 6.877118 11 12 13 14 15 11 C 0.000000 12 C 2.519715 0.000000 13 C 3.304409 1.554902 0.000000 14 C 4.737186 2.546864 1.562659 0.000000 15 C 5.792224 3.913547 2.550670 1.532843 0.000000 16 C 5.397772 2.946811 2.500481 1.501323 2.482112 17 C 7.144667 4.721629 4.777029 3.914271 4.696427 18 C 6.566994 4.304866 4.216580 3.662605 4.357702 19 C 10.160281 8.839952 8.837630 8.892969 9.251269 20 C 7.239573 5.261857 5.212250 4.917400 5.481123 21 C 8.217286 6.286078 6.449101 6.129906 6.779608 22 C 9.071782 7.358058 7.508508 7.324400 7.889671 23 C 9.056291 7.554149 7.540840 7.517402 7.924542 24 C 8.176136 6.726440 6.516532 6.571810 6.853325 25 C 7.223956 5.538912 5.268133 5.211932 5.544718 26 C 3.168678 2.501760 1.520830 2.538421 3.006098 27 C 3.514479 3.558396 2.529501 3.632734 3.687311 28 C 4.148767 4.690354 3.805348 4.788830 4.704173 29 C 4.476335 5.042880 4.346293 5.142497 5.152861 30 C 4.203346 4.359851 3.844558 4.436119 4.687680 31 C 3.558071 3.086527 2.557490 3.128569 3.643284 32 H 3.130561 4.448174 5.154554 6.579766 7.532827 33 H 1.080800 2.855385 3.496065 4.799567 5.798185 34 H 4.277429 2.635606 1.920331 2.494450 3.082228 35 H 4.884944 2.751830 2.172674 1.093435 2.160304 36 H 8.069390 5.678012 5.837152 4.953287 5.701149 37 H 8.472830 6.434315 6.740802 6.297314 7.064643 38 H 9.908032 8.214616 8.469717 8.259039 8.875622 39 H 8.419640 7.195133 6.864108 7.048883 7.189460 40 H 6.683469 5.071175 4.559112 4.582864 4.757301 41 H 3.801275 3.800990 2.720819 3.871728 3.829420 42 H 5.300750 6.087578 5.430605 6.197241 6.126124 43 H 4.879159 5.040527 4.694133 5.111223 5.405352 44 H 2.753680 1.090900 2.192150 2.820239 4.232444 45 H 3.316178 1.091374 2.183956 2.748572 4.183296 46 H 5.942649 4.202155 2.762952 2.163977 1.092182 47 H 6.763476 4.714621 3.506596 2.174088 1.093077 48 H 5.754788 4.234535 2.813146 2.171560 1.093210 16 17 18 19 20 16 C 0.000000 17 C 2.433304 0.000000 18 C 2.226387 1.371490 0.000000 19 C 7.726021 6.611269 5.694437 0.000000 20 C 3.588815 2.535641 1.466884 4.227682 0.000000 21 C 4.716147 3.033763 2.501154 3.717538 1.402701 22 C 5.970477 4.411061 3.771895 2.451604 2.423659 23 C 6.313373 5.206521 4.264936 1.429518 2.798167 24 C 5.528739 4.941233 3.759087 2.452791 2.423811 25 C 4.145136 3.759073 2.481151 3.719071 1.402533 26 C 3.849517 6.215745 5.710000 10.192428 6.696311 27 C 4.865626 7.212755 6.512067 10.414080 7.302792 28 C 6.129382 8.516321 7.873549 11.746314 8.689001 29 C 6.579379 8.977439 8.520926 12.799730 9.488250 30 C 5.870297 8.203316 7.930505 12.628783 9.036603 31 C 4.518339 6.830238 6.569515 11.392832 7.703187 32 H 6.706444 7.840824 6.917096 8.584612 6.949552 33 H 5.674108 7.569950 7.123360 11.089148 7.947061 34 H 2.425918 4.139806 3.111084 7.008923 3.700693 35 H 2.121196 4.268624 4.328558 9.779572 5.690375 36 H 3.493426 1.080969 2.213924 6.609182 2.939636 37 H 4.823611 2.749086 2.727643 4.585566 2.162203 38 H 6.862650 5.080656 4.649681 2.670450 3.409346 39 H 6.172152 5.881114 4.630906 2.673127 3.409348 40 H 3.760177 4.023140 2.678336 4.596367 2.151466 41 H 4.881489 7.106152 6.230857 9.643886 6.833801 42 H 7.648314 10.050063 9.601807 13.814531 10.561484 43 H 6.517222 8.767254 8.635229 13.526308 9.816486 44 H 3.367147 5.084022 4.939803 9.763655 6.037895 45 H 2.545497 3.853041 3.452200 8.005053 4.374289 46 H 2.754920 4.804200 4.184508 8.547539 5.072912 47 H 2.707846 4.540772 4.439051 9.463161 5.621024 48 H 3.435713 5.730503 5.407172 10.211602 6.518015 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.411590 1.402754 0.000000 24 C 2.791606 2.429207 1.401746 0.000000 25 C 2.417649 2.792003 2.411695 1.386479 0.000000 26 C 7.957560 8.987876 8.938651 7.838496 6.639667 27 C 8.620362 9.513108 9.262236 8.050241 6.982284 28 C 10.007125 10.897490 10.621695 9.390055 8.349856 29 C 10.769643 11.760537 11.612340 10.436026 9.313420 30 C 10.254468 11.348199 11.364180 10.281087 9.066168 31 C 8.898154 10.018788 10.097084 9.064423 7.814210 32 H 7.699672 8.107587 7.814878 7.066950 6.604342 33 H 8.958017 9.897947 9.935428 9.032654 7.998632 34 H 5.022858 5.910046 5.755991 4.647079 3.459210 35 H 6.792017 8.058388 8.381030 7.522315 6.149437 36 H 2.939892 4.260246 5.276531 5.285347 4.286187 37 H 1.085714 2.136265 3.391776 3.877036 3.405310 38 H 2.150597 1.085257 2.157861 3.410568 3.877201 39 H 3.876920 3.410960 2.157220 1.085341 2.150976 40 H 3.398513 3.876717 3.397355 2.146410 1.084755 41 H 8.168819 8.945891 8.562858 7.298633 6.333271 42 H 11.848367 12.826500 12.648897 11.453243 10.354515 43 H 10.987740 12.133899 12.233288 11.196311 9.948504 44 H 6.982401 8.132372 8.450097 7.689929 6.465712 45 H 5.294072 6.390328 6.698381 5.998644 4.818189 46 H 6.436184 7.417494 7.283585 6.117800 4.889144 47 H 6.833981 7.985374 8.121176 7.139266 5.826306 48 H 7.831657 8.926178 8.909159 7.785630 6.507875 26 27 28 29 30 26 C 0.000000 27 C 1.394848 0.000000 28 C 2.410209 1.387914 0.000000 29 C 2.826155 2.430709 1.388334 0.000000 30 C 2.444611 2.789166 2.387047 1.391664 0.000000 31 C 1.396445 2.382952 2.728617 2.397102 1.386385 32 H 5.534764 5.451710 6.243271 7.030333 7.095046 33 H 2.978353 3.415461 3.779516 3.788092 3.386629 34 H 3.195124 3.614091 5.001533 5.880653 5.635063 35 H 2.767859 4.051583 5.016502 5.071798 4.115546 36 H 7.271166 8.288886 9.588234 10.020307 9.202295 37 H 8.260735 9.065698 10.439005 11.086581 10.446184 38 H 9.963733 10.532492 11.917199 12.750667 12.293758 39 H 8.065087 8.090128 9.374432 10.513730 10.501798 40 H 5.829106 6.058608 7.405453 8.417280 8.259500 41 H 2.146205 1.082949 2.150240 3.407489 3.872015 42 H 3.910639 3.406795 2.148574 1.084721 2.166149 43 H 3.412457 3.873605 3.385547 2.166260 1.084988 44 H 2.728362 3.966127 4.893808 4.940253 4.010186 45 H 3.453575 4.469829 5.686878 6.104056 5.405323 46 H 3.328173 3.678394 4.786670 5.500053 5.272161 47 H 4.015719 4.748579 5.687372 6.021102 5.460931 48 H 2.670158 3.206336 3.974519 4.301876 3.912474 31 32 33 34 35 31 C 0.000000 32 H 6.397496 0.000000 33 H 2.950280 4.162371 0.000000 34 H 4.431211 4.889356 4.853232 0.000000 35 H 2.835533 7.100186 4.745452 3.495507 0.000000 36 H 7.830814 8.641595 8.504212 5.177930 5.216710 37 H 9.066515 8.175171 9.151024 5.553098 6.806562 38 H 10.950207 8.856082 10.740801 6.933072 8.931310 39 H 9.363650 7.110809 9.296918 4.946250 8.060790 40 H 7.064938 6.266513 7.411937 2.688118 5.602177 41 H 3.370621 5.084313 3.987543 3.174797 4.530805 42 H 3.392187 7.793158 4.551223 6.935706 6.082318 43 H 2.137036 7.899796 3.936136 6.555504 4.587755 44 H 2.779455 5.165502 2.723348 3.624052 2.580261 45 H 4.088503 4.594212 3.809252 2.531249 3.050067 46 H 4.270649 7.269961 6.104992 2.648257 3.063596 47 H 4.456279 8.504865 6.739051 3.897016 2.522321 48 H 3.101600 7.764156 5.595840 3.746381 2.484758 36 37 38 39 40 36 H 0.000000 37 H 2.327893 0.000000 38 H 4.728638 2.465367 0.000000 39 H 6.299263 4.962300 4.304064 0.000000 40 H 4.751204 4.299880 4.961934 2.480790 0.000000 41 H 8.181395 8.725990 9.986826 7.236180 5.366086 42 H 11.089615 12.171123 13.820773 11.488782 9.439209 43 H 9.718037 11.095621 13.048078 11.469271 9.182968 44 H 5.974093 6.987763 8.934660 8.214593 6.040259 45 H 4.755203 5.389672 7.204684 6.584630 4.530146 46 H 5.818987 6.878567 8.448694 6.339763 3.995476 47 H 5.439209 7.030932 8.925737 7.547176 5.144898 48 H 6.735128 8.121218 9.923203 8.042642 5.654658 41 42 43 44 45 41 H 0.000000 42 H 4.292555 0.000000 43 H 4.956505 2.526135 0.000000 44 H 4.454917 5.936339 4.487225 0.000000 45 H 4.546043 7.159135 6.054938 1.773938 0.000000 46 H 3.508002 6.465940 6.111503 4.756666 4.391838 47 H 4.907418 6.947222 6.048529 4.925392 4.840615 48 H 3.553624 5.208798 4.617594 4.424391 4.742048 46 47 48 46 H 0.000000 47 H 1.777071 0.000000 48 H 1.773184 1.774129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334382 0.0743958 0.0663545 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3138.5173894019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3138.4628455326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.022296 -0.009261 0.012223 Rot= 1.000000 0.000379 0.000269 -0.000398 Ang= 0.07 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2244 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1352 727. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25344393 A.U. after 10 cycles NFock= 10 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 0.000501115 -0.000258615 -0.000298026 2 9 -0.000042180 -0.000361602 -0.000024865 3 9 0.000439664 -0.000144634 -0.000232802 4 8 0.001646112 0.001488720 -0.002099007 5 7 0.001566712 0.000250047 0.000601549 6 7 -0.000262345 -0.000682662 0.000685694 7 7 0.000377694 0.000716592 -0.000434409 8 7 -0.000780113 -0.000763255 0.000861902 9 7 -0.000054093 -0.000085774 0.000064943 10 6 -0.001427783 -0.000014268 -0.000764739 11 6 0.000032179 -0.000091631 0.000319387 12 6 -0.000176163 -0.000050299 -0.000268284 13 6 0.000022186 0.000110769 0.000153204 14 6 0.000241923 0.000028468 -0.000346931 15 6 -0.000162307 -0.000018168 -0.000049652 16 6 -0.001457956 0.000689606 0.000102651 17 6 0.000275858 0.000003761 -0.000108832 18 6 0.000095348 -0.000150570 0.000490760 19 6 0.000196211 0.000134226 -0.000073059 20 6 0.000133309 -0.000067539 0.000003758 21 6 -0.000079536 0.000050914 -0.000178332 22 6 0.000226578 -0.000122768 0.000055423 23 6 -0.000284526 0.000034589 -0.000018873 24 6 0.000196744 -0.000118126 0.000144436 25 6 -0.000271161 0.000166074 0.000030585 26 6 -0.000085546 -0.000313076 0.000080730 27 6 -0.000090395 -0.000131025 0.000096755 28 6 -0.000707787 0.000255148 0.000483865 29 6 0.000274101 -0.000073735 -0.000154155 30 6 -0.000069904 -0.000017668 0.000097105 31 6 -0.000207229 -0.000089505 0.000066898 32 1 -0.000131954 -0.000035774 -0.000046431 33 1 0.000201717 0.000103331 -0.000002254 34 1 -0.000316185 -0.000676068 0.001020279 35 1 -0.000088140 0.000151403 -0.000141898 36 1 -0.000002818 0.000034414 -0.000062195 37 1 0.000011719 -0.000031023 -0.000005549 38 1 0.000001852 0.000001318 -0.000045532 39 1 -0.000053176 0.000024342 0.000020142 40 1 0.000068059 -0.000094922 0.000056623 41 1 0.000030881 -0.000024021 0.000047035 42 1 -0.000057700 0.000020286 0.000030197 43 1 0.000021523 0.000005352 -0.000024778 44 1 0.000208824 0.000180191 -0.000004637 45 1 0.000118559 0.000015906 -0.000144059 46 1 -0.000022786 0.000004788 -0.000019288 47 1 -0.000047651 -0.000070373 -0.000013706 48 1 -0.000009434 0.000016855 0.000048375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099007 RMS 0.000427613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057281 RMS 0.000395500 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.69D-05 DEPred=-1.19D-04 R= 3.10D-01 Trust test= 3.10D-01 RLast= 1.40D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00214 0.00264 0.00331 0.00550 0.00780 Eigenvalues --- 0.01133 0.01204 0.01288 0.01366 0.01497 Eigenvalues --- 0.01691 0.01700 0.01722 0.01755 0.01802 Eigenvalues --- 0.02007 0.02062 0.02067 0.02127 0.02135 Eigenvalues --- 0.02165 0.02169 0.02171 0.02178 0.02199 Eigenvalues --- 0.02202 0.02204 0.02211 0.02219 0.02226 Eigenvalues --- 0.02233 0.02244 0.02245 0.02273 0.02363 Eigenvalues --- 0.02461 0.02515 0.02549 0.04339 0.04505 Eigenvalues --- 0.04665 0.05263 0.05410 0.05581 0.05649 Eigenvalues --- 0.05814 0.06538 0.07352 0.09382 0.12607 Eigenvalues --- 0.15371 0.15994 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16347 Eigenvalues --- 0.17220 0.17457 0.18994 0.21969 0.22059 Eigenvalues --- 0.22383 0.22865 0.23387 0.23499 0.23655 Eigenvalues --- 0.23828 0.24286 0.24514 0.24680 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26122 0.27226 0.29158 0.29678 Eigenvalues --- 0.30768 0.31369 0.33139 0.34184 0.34414 Eigenvalues --- 0.34448 0.34563 0.34586 0.34617 0.35272 Eigenvalues --- 0.35338 0.35360 0.35390 0.35415 0.35431 Eigenvalues --- 0.35566 0.35665 0.35870 0.35892 0.36060 Eigenvalues --- 0.36552 0.39230 0.41000 0.41566 0.42314 Eigenvalues --- 0.42946 0.43015 0.44779 0.45333 0.45547 Eigenvalues --- 0.46556 0.46663 0.46857 0.46912 0.47496 Eigenvalues --- 0.47739 0.47872 0.48040 0.49122 0.51731 Eigenvalues --- 0.52339 0.53397 0.54298 0.56171 0.58999 Eigenvalues --- 0.61949 0.64103 1.26030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.07833309D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91109 0.08891 Iteration 1 RMS(Cart)= 0.04234468 RMS(Int)= 0.00027805 Iteration 2 RMS(Cart)= 0.00054337 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28557 -0.00051 0.00007 -0.00143 -0.00136 3.28421 R2 3.24262 0.00009 0.00011 -0.00071 -0.00061 3.24201 R3 2.56476 -0.00007 0.00012 -0.00103 -0.00090 2.56386 R4 2.53790 0.00052 -0.00028 0.00263 0.00235 2.54026 R5 2.64967 0.00039 -0.00024 0.00233 0.00209 2.65176 R6 1.84381 0.00125 -0.00014 0.00244 0.00231 1.84611 R7 2.55018 -0.00068 -0.00014 0.00032 0.00018 2.55036 R8 2.54460 0.00022 0.00026 -0.00177 -0.00151 2.54309 R9 2.72093 0.00043 -0.00028 0.00279 0.00251 2.72343 R10 2.49669 -0.00003 -0.00003 0.00019 0.00016 2.49685 R11 2.56648 0.00003 -0.00004 0.00033 0.00029 2.56677 R12 2.49422 -0.00050 -0.00035 0.00225 0.00189 2.49611 R13 2.46179 0.00072 -0.00005 0.00104 0.00099 2.46279 R14 2.60014 0.00016 -0.00005 0.00057 0.00052 2.60067 R15 2.19750 0.00004 -0.00005 0.00036 0.00032 2.19782 R16 2.04367 -0.00014 -0.00006 0.00021 0.00016 2.04383 R17 2.04242 -0.00008 0.00003 -0.00034 -0.00031 2.04211 R18 2.93834 0.00024 0.00000 0.00051 0.00051 2.93885 R19 2.06150 -0.00005 0.00010 -0.00081 -0.00072 2.06079 R20 2.06240 -0.00016 0.00005 -0.00063 -0.00058 2.06182 R21 2.95300 0.00143 0.00016 0.00188 0.00204 2.95504 R22 2.87395 -0.00077 -0.00012 -0.00056 -0.00068 2.87328 R23 2.89665 0.00007 0.00000 0.00013 0.00013 2.89678 R24 2.83709 0.00126 0.00003 0.00206 0.00208 2.83917 R25 2.06629 0.00019 0.00008 -0.00025 -0.00018 2.06611 R26 2.06392 -0.00003 -0.00003 0.00016 0.00013 2.06406 R27 2.06562 0.00008 0.00005 -0.00024 -0.00019 2.06542 R28 2.06587 -0.00004 -0.00001 -0.00001 -0.00002 2.06585 R29 2.59174 -0.00034 -0.00002 -0.00027 -0.00029 2.59145 R30 2.04273 -0.00006 -0.00003 0.00013 0.00010 2.04283 R31 2.77201 0.00014 0.00000 0.00019 0.00019 2.77220 R32 2.70140 0.00007 0.00010 -0.00062 -0.00052 2.70087 R33 2.65072 -0.00008 -0.00012 0.00081 0.00069 2.65141 R34 2.65040 -0.00009 -0.00013 0.00091 0.00078 2.65118 R35 2.61855 0.00014 0.00001 0.00010 0.00011 2.61865 R36 2.05170 -0.00002 0.00004 -0.00032 -0.00028 2.05142 R37 2.65082 -0.00019 -0.00011 0.00058 0.00047 2.65129 R38 2.05084 -0.00005 0.00001 -0.00014 -0.00013 2.05071 R39 2.64892 -0.00012 -0.00009 0.00052 0.00043 2.64935 R40 2.62007 0.00016 0.00002 0.00003 0.00006 2.62012 R41 2.05100 -0.00006 -0.00000 -0.00009 -0.00009 2.05091 R42 2.04989 -0.00005 0.00000 -0.00010 -0.00010 2.04979 R43 2.63588 -0.00034 -0.00007 0.00009 0.00002 2.63590 R44 2.63890 -0.00019 -0.00002 -0.00011 -0.00013 2.63877 R45 2.62278 -0.00015 0.00001 -0.00026 -0.00025 2.62253 R46 2.04648 0.00005 0.00001 0.00004 0.00004 2.04652 R47 2.62357 -0.00005 0.00001 -0.00014 -0.00013 2.62344 R48 2.62986 0.00013 0.00002 0.00006 0.00008 2.62994 R49 2.04983 -0.00003 -0.00001 0.00002 0.00001 2.04984 R50 2.61989 -0.00003 -0.00003 0.00020 0.00017 2.62006 R51 2.05033 -0.00000 0.00001 -0.00008 -0.00007 2.05026 A1 1.56304 0.00046 -0.00004 0.00128 0.00124 1.56428 A2 1.85594 -0.00004 0.00040 -0.00316 -0.00276 1.85318 A3 1.91383 0.00054 0.00015 0.00012 0.00026 1.91409 A4 2.10477 -0.00029 -0.00037 0.00230 0.00192 2.10669 A5 2.25891 -0.00024 0.00020 -0.00194 -0.00175 2.25716 A6 1.78739 -0.00099 -0.00043 0.00080 0.00037 1.78777 A7 1.78637 -0.00087 -0.00027 0.00000 -0.00027 1.78609 A8 1.96187 0.00067 0.00015 0.00055 0.00071 1.96257 A9 2.00964 0.00113 0.00049 -0.00087 -0.00038 2.00926 A10 2.12255 -0.00060 -0.00024 0.00028 0.00004 2.12258 A11 2.15098 -0.00053 -0.00025 0.00058 0.00034 2.15131 A12 1.92747 0.00019 0.00006 -0.00004 0.00003 1.92749 A13 2.14284 0.00012 0.00007 0.00003 0.00010 2.14294 A14 2.21286 -0.00031 -0.00013 -0.00001 -0.00015 2.21272 A15 1.93987 0.00077 0.00011 0.00122 0.00133 1.94120 A16 1.91045 -0.00035 0.00021 -0.00201 -0.00180 1.90865 A17 1.86214 -0.00033 -0.00033 0.00062 0.00029 1.86243 A18 1.93163 0.00004 -0.00010 0.00213 0.00204 1.93367 A19 1.91988 -0.00031 -0.00005 -0.00115 -0.00120 1.91868 A20 1.89818 0.00015 0.00016 -0.00094 -0.00079 1.89739 A21 1.92021 -0.00056 0.00011 -0.00076 -0.00065 1.91956 A22 1.92451 0.00153 0.00039 0.00535 0.00574 1.93026 A23 1.87266 -0.00054 -0.00036 -0.00090 -0.00126 1.87140 A24 1.91217 -0.00013 0.00024 -0.00115 -0.00091 1.91126 A25 1.89981 0.00090 -0.00007 0.00113 0.00105 1.90087 A26 1.93403 -0.00120 -0.00032 -0.00371 -0.00403 1.92999 A27 1.93678 -0.00047 -0.00005 0.00142 0.00135 1.93813 A28 1.90894 0.00206 0.00054 0.00662 0.00716 1.91609 A29 1.89327 -0.00069 -0.00027 -0.00314 -0.00341 1.88986 A30 1.91596 -0.00076 -0.00004 0.00078 0.00072 1.91668 A31 1.91200 0.00042 -0.00003 -0.00239 -0.00243 1.90958 A32 1.89629 -0.00056 -0.00015 -0.00343 -0.00357 1.89272 A33 1.91832 0.00003 -0.00017 0.00142 0.00125 1.91957 A34 1.93136 0.00006 0.00020 -0.00130 -0.00110 1.93026 A35 1.92772 -0.00006 -0.00006 0.00017 0.00012 1.92783 A36 1.89929 -0.00003 0.00006 -0.00051 -0.00045 1.89884 A37 1.89302 0.00001 -0.00011 0.00081 0.00071 1.89372 A38 1.89336 -0.00000 0.00007 -0.00059 -0.00052 1.89284 A39 1.98184 -0.00079 -0.00007 -0.00117 -0.00124 1.98060 A40 2.14948 -0.00062 -0.00022 0.00017 -0.00006 2.14941 A41 2.15184 0.00141 0.00029 0.00107 0.00134 2.15318 A42 1.92630 0.00010 0.00006 -0.00036 -0.00031 1.92600 A43 2.11112 -0.00009 0.00008 -0.00080 -0.00072 2.11040 A44 2.24541 -0.00001 -0.00014 0.00115 0.00101 2.24642 A45 1.99163 -0.00045 -0.00010 -0.00029 -0.00040 1.99123 A46 2.08260 0.00035 0.00005 0.00043 0.00049 2.08309 A47 2.20889 0.00010 0.00005 -0.00013 -0.00008 2.20881 A48 2.11667 -0.00012 0.00007 -0.00080 -0.00073 2.11593 A49 2.08877 0.00022 0.00004 0.00021 0.00025 2.08901 A50 2.07775 -0.00010 -0.00011 0.00059 0.00048 2.07824 A51 2.10714 0.00005 0.00006 -0.00035 -0.00028 2.10686 A52 2.09661 -0.00002 -0.00014 0.00103 0.00089 2.09750 A53 2.07923 -0.00003 0.00007 -0.00066 -0.00058 2.07865 A54 2.08970 0.00001 0.00012 -0.00087 -0.00076 2.08895 A55 2.10339 -0.00001 0.00013 -0.00098 -0.00085 2.10254 A56 2.09004 -0.00000 -0.00024 0.00186 0.00161 2.09166 A57 2.09263 0.00004 0.00009 -0.00061 -0.00052 2.09211 A58 2.09553 -0.00004 0.00015 -0.00123 -0.00108 2.09446 A59 2.09502 -0.00001 -0.00025 0.00184 0.00159 2.09661 A60 2.09011 -0.00000 0.00018 -0.00138 -0.00120 2.08891 A61 2.09037 0.00001 -0.00024 0.00186 0.00162 2.09199 A62 2.10270 -0.00000 0.00006 -0.00048 -0.00042 2.10228 A63 2.10657 0.00005 -0.00001 0.00018 0.00018 2.10674 A64 2.08064 0.00009 -0.00015 0.00147 0.00132 2.08196 A65 2.09596 -0.00013 0.00016 -0.00166 -0.00150 2.09445 A66 2.09944 -0.00005 -0.00014 0.00106 0.00091 2.10035 A67 2.13680 -0.00022 0.00002 -0.00061 -0.00059 2.13621 A68 2.04613 0.00028 0.00011 -0.00021 -0.00011 2.04603 A69 2.09477 -0.00017 -0.00001 -0.00047 -0.00048 2.09430 A70 2.08573 0.00006 -0.00011 0.00101 0.00090 2.08663 A71 2.10264 0.00011 0.00011 -0.00053 -0.00042 2.10222 A72 2.07317 -0.00012 0.00011 -0.00110 -0.00099 2.07218 A73 2.07692 -0.00001 -0.00001 0.00006 0.00004 2.07696 A74 2.13309 0.00013 -0.00009 0.00104 0.00095 2.13404 A75 2.06526 -0.00007 0.00008 -0.00071 -0.00063 2.06463 A76 2.09682 0.00010 -0.00016 0.00151 0.00135 2.09817 A77 2.12110 -0.00003 0.00008 -0.00080 -0.00072 2.12038 A78 2.08185 -0.00008 -0.00001 -0.00006 -0.00007 2.08178 A79 2.12091 0.00001 0.00010 -0.00083 -0.00073 2.12019 A80 2.08042 0.00007 -0.00009 0.00089 0.00079 2.08122 A81 2.08435 -0.00016 0.00008 -0.00097 -0.00089 2.08346 A82 2.05351 0.00025 0.00000 0.00060 0.00060 2.05411 A83 2.14526 -0.00009 -0.00008 0.00041 0.00032 2.14558 A84 3.14188 -0.00014 -0.00019 -0.00326 -0.00345 3.13844 A85 3.14109 0.00017 0.00032 0.00331 0.00363 3.14473 D1 -0.00251 0.00015 0.00015 0.00501 0.00516 0.00265 D2 -3.13595 -0.00016 -0.00042 -0.00405 -0.00447 -3.14042 D3 0.00941 -0.00010 -0.00009 -0.00357 -0.00366 0.00575 D4 -3.10610 -0.00005 0.00013 -0.00317 -0.00304 -3.10914 D5 1.21851 0.00012 -0.00260 0.02622 0.02362 1.24214 D6 -0.89256 -0.00034 -0.00322 0.02469 0.02147 -0.87109 D7 -3.00046 0.00057 -0.00283 0.02663 0.02380 -2.97666 D8 0.01115 -0.00000 0.00011 -0.00131 -0.00121 0.00994 D9 3.04877 0.00006 -0.00006 0.00281 0.00275 3.05152 D10 -0.01321 -0.00003 -0.00017 0.00117 0.00100 -0.01221 D11 3.13376 0.00003 -0.00039 0.00419 0.00380 3.13756 D12 -3.03889 -0.00011 0.00006 -0.00377 -0.00370 -3.04259 D13 0.10808 -0.00005 -0.00016 -0.00074 -0.00090 0.10719 D14 -1.58435 0.00017 -0.00026 0.00535 0.00509 -1.57926 D15 2.55978 -0.00016 -0.00035 0.00322 0.00287 2.56265 D16 0.50872 0.00003 -0.00046 0.00503 0.00457 0.51329 D17 1.43037 0.00030 -0.00048 0.01059 0.01011 1.44048 D18 -0.70868 -0.00003 -0.00057 0.00846 0.00789 -0.70080 D19 -2.75975 0.00016 -0.00068 0.01027 0.00959 -2.75015 D20 -0.00592 0.00003 -0.00001 0.00110 0.00108 -0.00483 D21 3.12805 0.00001 -0.00002 0.00048 0.00046 3.12851 D22 -0.00164 -0.00004 -0.00009 -0.00043 -0.00051 -0.00215 D23 -3.13547 -0.00002 -0.00007 0.00020 0.00013 -3.13534 D24 0.00880 0.00004 0.00015 -0.00045 -0.00030 0.00849 D25 -3.13844 -0.00003 0.00037 -0.00363 -0.00325 3.14149 D26 -0.00521 -0.00015 -0.00017 -0.00499 -0.00516 -0.01036 D27 3.12822 0.00015 0.00041 0.00408 0.00449 3.13271 D28 0.01287 0.00006 0.00010 0.00217 0.00227 0.01514 D29 -3.14025 0.00006 -0.00002 0.00276 0.00274 -3.13751 D30 0.92314 -0.00079 -0.00372 0.00355 -0.00017 0.92297 D31 3.04160 0.00066 -0.00301 0.00897 0.00596 3.04755 D32 -1.12426 -0.00034 -0.00331 0.00441 0.00111 -1.12315 D33 3.04990 -0.00068 -0.00345 0.00331 -0.00014 3.04976 D34 -1.11483 0.00077 -0.00274 0.00873 0.00599 -1.10883 D35 1.00251 -0.00023 -0.00303 0.00417 0.00114 1.00364 D36 -1.13529 -0.00066 -0.00334 0.00275 -0.00059 -1.13588 D37 0.98317 0.00078 -0.00263 0.00817 0.00554 0.98871 D38 3.10050 -0.00022 -0.00293 0.00362 0.00069 3.10118 D39 -1.03181 0.00026 0.00100 0.02569 0.02669 -1.00512 D40 1.08452 0.00037 0.00128 0.03197 0.03325 1.11777 D41 -3.13302 0.00047 0.00125 0.02979 0.03104 -3.10199 D42 3.13551 0.00007 0.00046 0.02396 0.02442 -3.12326 D43 -1.03135 0.00018 0.00073 0.03024 0.03098 -1.00038 D44 1.03429 0.00028 0.00070 0.02806 0.02876 1.06305 D45 1.03894 -0.00020 0.00060 0.02564 0.02623 1.06517 D46 -3.12792 -0.00009 0.00087 0.03191 0.03279 -3.09513 D47 -1.06227 0.00001 0.00084 0.02973 0.03057 -1.03170 D48 -0.03479 0.00023 -0.00127 -0.01655 -0.01782 -0.05261 D49 -3.13188 0.00009 -0.00108 -0.02302 -0.02409 3.12722 D50 2.04260 -0.00026 -0.00138 -0.01735 -0.01873 2.02387 D51 -1.05449 -0.00039 -0.00118 -0.02382 -0.02500 -1.07949 D52 -2.13667 -0.00059 -0.00133 -0.02034 -0.02168 -2.15835 D53 1.04943 -0.00073 -0.00114 -0.02681 -0.02795 1.02148 D54 0.99919 0.00087 -0.00010 0.00734 0.00724 1.00643 D55 3.09738 0.00089 -0.00000 0.00679 0.00678 3.10416 D56 -1.08891 0.00088 0.00018 0.00532 0.00550 -1.08341 D57 -1.11300 -0.00090 -0.00071 -0.00240 -0.00311 -1.11611 D58 0.98519 -0.00088 -0.00062 -0.00295 -0.00357 0.98162 D59 3.08209 -0.00089 -0.00044 -0.00442 -0.00485 3.07723 D60 3.08925 -0.00001 -0.00049 0.00279 0.00230 3.09155 D61 -1.09574 0.00001 -0.00039 0.00224 0.00184 -1.09390 D62 1.00116 0.00000 -0.00021 0.00077 0.00056 1.00172 D63 2.35410 -0.00006 -0.00133 0.00289 0.00155 2.35565 D64 -0.77855 -0.00038 -0.00196 -0.00704 -0.00901 -0.78756 D65 -1.80020 0.00020 -0.00107 0.00941 0.00835 -1.79186 D66 1.35033 -0.00013 -0.00170 -0.00052 -0.00222 1.34812 D67 0.29034 -0.00008 -0.00122 0.00488 0.00366 0.29400 D68 -2.84231 -0.00040 -0.00185 -0.00505 -0.00690 -2.84922 D69 -0.01448 0.00005 0.00002 0.00164 0.00166 -0.01282 D70 3.13963 0.00006 0.00015 0.00100 0.00114 3.14077 D71 3.09848 -0.00001 -0.00022 0.00116 0.00094 3.09942 D72 -0.03060 -0.00001 -0.00009 0.00052 0.00043 -0.03018 D73 2.84989 -0.00001 -0.00010 0.00038 0.00028 2.85016 D74 -0.29028 -0.00001 -0.00018 0.00079 0.00061 -0.28967 D75 -0.30481 -0.00001 -0.00024 0.00105 0.00081 -0.30400 D76 2.83822 -0.00002 -0.00031 0.00146 0.00114 2.83936 D77 3.12997 0.00001 -0.00012 0.00125 0.00113 3.13110 D78 -0.03343 0.00001 -0.00031 0.00259 0.00228 -0.03115 D79 -0.01305 0.00002 -0.00004 0.00084 0.00080 -0.01225 D80 3.10674 0.00002 -0.00023 0.00218 0.00195 3.10869 D81 -3.13349 -0.00001 0.00013 -0.00129 -0.00116 -3.13465 D82 0.00101 -0.00003 0.00019 -0.00212 -0.00193 -0.00092 D83 0.00950 -0.00002 0.00005 -0.00089 -0.00083 0.00867 D84 -3.13918 -0.00003 0.00011 -0.00172 -0.00161 -3.14079 D85 0.00719 -0.00000 -0.00002 -0.00000 -0.00002 0.00717 D86 3.13821 -0.00001 -0.00008 0.00031 0.00024 3.13844 D87 -3.11281 -0.00000 0.00017 -0.00135 -0.00118 -3.11399 D88 0.01820 -0.00001 0.00011 -0.00103 -0.00092 0.01728 D89 3.14059 -0.00002 0.00005 -0.00083 -0.00077 3.13982 D90 0.00233 -0.00001 0.00006 -0.00081 -0.00075 0.00159 D91 0.00949 -0.00001 0.00011 -0.00112 -0.00102 0.00848 D92 -3.12877 -0.00001 0.00012 -0.00111 -0.00099 -3.12975 D93 3.13911 0.00002 -0.00004 0.00078 0.00074 3.13985 D94 0.00051 0.00001 -0.00012 0.00132 0.00120 0.00171 D95 -0.00582 0.00001 -0.00005 0.00077 0.00071 -0.00511 D96 3.13877 0.00001 -0.00013 0.00130 0.00117 3.13994 D97 -0.00017 0.00000 -0.00001 0.00009 0.00008 -0.00009 D98 -3.13461 0.00002 -0.00006 0.00091 0.00085 -3.13376 D99 3.13840 0.00000 0.00007 -0.00044 -0.00037 3.13803 D100 0.00396 0.00002 0.00002 0.00038 0.00039 0.00436 D101 -3.10007 0.00001 0.00019 -0.00202 -0.00183 -3.10190 D102 0.03094 -0.00006 -0.00019 -0.00105 -0.00124 0.02971 D103 -0.00072 0.00013 -0.00000 0.00411 0.00411 0.00339 D104 3.13029 0.00006 -0.00038 0.00508 0.00471 3.13500 D105 -0.03197 -0.00014 -0.00027 -0.00071 -0.00098 -0.03295 D106 3.09716 0.00002 -0.00018 0.00280 0.00261 3.09977 D107 -3.13035 -0.00026 -0.00007 -0.00702 -0.00709 -3.13744 D108 -0.00122 -0.00010 0.00001 -0.00351 -0.00350 -0.00472 D109 3.14089 -0.00005 0.00005 -0.00189 -0.00184 3.13905 D110 0.00227 -0.00007 -0.00000 -0.00204 -0.00204 0.00023 D111 0.00998 0.00002 0.00043 -0.00288 -0.00245 0.00753 D112 -3.12864 0.00000 0.00038 -0.00303 -0.00265 -3.13129 D113 -3.14044 -0.00004 -0.00005 -0.00104 -0.00110 -3.14154 D114 -0.00050 0.00001 -0.00009 0.00084 0.00076 0.00026 D115 -0.00183 -0.00003 -0.00000 -0.00090 -0.00090 -0.00273 D116 3.13811 0.00002 -0.00004 0.00099 0.00096 3.13907 D117 -0.00011 0.00006 0.00001 0.00157 0.00158 0.00147 D118 3.14110 0.00008 0.00004 0.00218 0.00222 -3.13987 D119 -3.14003 0.00000 0.00005 -0.00035 -0.00030 -3.14033 D120 0.00118 0.00003 0.00007 0.00026 0.00034 0.00152 D121 3.13099 0.00017 0.00006 0.00411 0.00418 3.13516 D122 0.00165 0.00001 -0.00002 0.00067 0.00065 0.00230 D123 -0.01023 0.00014 0.00004 0.00352 0.00355 -0.00668 D124 -3.13957 -0.00002 -0.00004 0.00007 0.00003 -3.13954 Item Value Threshold Converged? Maximum Force 0.002057 0.000002 NO RMS Force 0.000395 0.000001 NO Maximum Displacement 0.178541 0.000006 NO RMS Displacement 0.042258 0.000004 NO Predicted change in Energy=-1.054090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002091 7.937349 6.662040 2 9 0 -2.052372 10.769878 2.862114 3 9 0 2.408865 9.597333 0.000001 4 8 0 1.061903 8.360431 4.432211 5 7 0 1.121118 11.094227 5.113250 6 7 0 2.131888 10.786601 5.952959 7 7 0 2.777082 12.384241 4.488107 8 7 0 -0.522612 7.355861 6.467736 9 7 0 3.797766 4.357111 11.978757 10 6 0 3.098305 11.587517 5.540226 11 6 0 1.525699 12.038808 4.244279 12 6 0 -0.115683 10.355260 5.148570 13 6 0 -0.074775 9.142387 4.176036 14 6 0 -1.376570 8.292808 4.345821 15 6 0 -1.361299 7.071116 3.420054 16 6 0 -1.510567 7.847637 5.774510 17 6 0 -2.213052 7.273625 8.033231 18 6 0 -0.892349 7.032798 7.753384 19 6 0 3.004771 4.815356 11.261941 20 6 0 0.106438 6.470761 8.669128 21 6 0 -0.108805 6.447983 10.055400 22 6 0 0.836623 5.903209 10.909590 23 6 0 2.026049 5.376203 10.384282 24 6 0 2.257215 5.402664 9.001751 25 6 0 1.302356 5.946428 8.156191 26 6 0 0.045113 9.657575 2.750539 27 6 0 1.180065 9.372539 1.991419 28 6 0 1.303093 9.885716 0.707889 29 6 0 0.326203 10.687536 0.133391 30 6 0 -0.812510 10.976842 0.879367 31 6 0 -0.932697 10.461299 2.160804 32 1 0 4.067033 11.601669 6.020969 33 1 0 0.882491 12.438857 3.473553 34 1 0 0.899322 7.915507 5.286601 35 1 0 -2.233515 8.925254 4.098734 36 1 0 -2.757537 7.076547 8.946085 37 1 0 -1.014065 6.876434 10.474192 38 1 0 0.667295 5.890324 11.981409 39 1 0 3.179478 4.995193 8.600175 40 1 0 1.472679 5.962956 7.085070 41 1 0 1.964957 8.757710 2.414217 42 1 0 0.457921 11.072825 -0.872012 43 1 0 -1.608662 11.596704 0.480582 44 1 0 -0.942360 11.022076 4.901191 45 1 0 -0.242958 10.005505 6.174191 46 1 0 -0.480390 6.458652 3.624756 47 1 0 -2.256356 6.462487 3.571843 48 1 0 -1.329859 7.385216 2.373422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.833697 0.000000 3 F 8.741667 5.428553 0.000000 4 O 4.654803 4.239027 4.794655 0.000000 5 N 5.418992 3.904338 5.481267 2.817971 0.000000 6 N 5.914286 5.202080 6.076906 3.056771 1.349593 7 N 7.609184 5.345433 5.295803 4.374473 2.190242 8 N 2.554153 5.195786 7.446432 2.768251 4.302541 9 N 9.344712 12.588125 13.148367 8.970054 9.984405 10 C 7.197015 5.862619 5.927077 3.973502 2.082046 11 C 6.570267 4.040193 4.975407 3.712261 1.345745 12 C 4.058108 3.024989 5.784077 2.424711 1.441178 13 C 4.025110 2.878543 4.880032 1.403253 2.473501 14 C 2.851936 2.965463 5.909099 2.440940 3.830840 15 C 3.735376 3.803909 5.682664 2.925526 5.021427 16 C 1.737930 4.161141 7.195021 2.946579 4.231238 17 C 1.715599 6.244202 9.554816 4.987366 5.851493 18 C 2.541704 6.263860 8.808507 4.075770 5.245909 19 C 8.184640 11.471187 12.249641 7.936467 8.987701 20 C 3.980231 7.540841 9.498968 4.736585 5.920328 21 C 4.701511 8.613919 10.833657 6.053782 6.893848 22 C 6.075783 9.838325 11.624871 6.931459 7.786216 23 C 6.759938 10.114755 11.215961 6.727730 7.829334 24 C 6.289609 9.223593 9.932258 5.572957 6.986060 25 C 4.972376 7.908674 9.004271 4.444463 5.982655 26 C 5.248282 2.376786 3.627177 2.354669 2.967180 27 C 6.431555 3.627578 2.350792 2.644956 3.565602 28 C 7.601491 4.084309 1.344247 4.031779 4.571741 29 C 7.827153 3.620819 2.354531 4.943331 5.059277 30 C 6.890000 2.347633 3.612974 4.793927 4.656014 31 C 5.560021 1.356735 4.072044 3.681218 3.651807 32 H 7.988162 6.936668 6.558882 4.696870 3.124079 33 H 6.746851 3.431147 4.740214 4.193420 2.133912 34 H 4.136827 4.768445 5.749382 0.976920 3.191160 35 H 2.852578 2.228156 6.229204 3.360061 4.121558 36 H 2.453090 7.152109 10.633837 6.050747 6.773207 37 H 4.428351 8.612823 11.350260 6.558767 7.147620 38 H 6.778672 10.694306 12.662113 7.952832 8.628915 39 H 7.115086 9.677014 9.784505 5.760284 7.320772 40 H 4.909251 7.305193 8.017689 3.599206 5.508321 41 H 6.586999 4.515348 2.594312 2.246249 3.668263 42 H 8.863681 4.509662 2.596857 5.988043 6.021931 43 H 7.317304 2.559729 4.513199 5.763745 5.400536 44 H 4.105926 2.335287 6.105920 3.364724 2.075600 45 H 3.482539 3.850727 6.731968 2.728265 2.042453 46 H 4.215521 4.651819 5.598031 2.578258 5.125329 47 H 3.504377 4.370234 6.659550 3.918325 5.936015 48 H 4.636104 3.495251 4.950216 3.303056 5.222136 6 7 8 9 10 6 N 0.000000 7 N 2.261531 0.000000 8 N 4.368220 6.331787 0.000000 9 N 8.967928 11.026624 7.617710 0.000000 10 C 1.321279 1.358274 5.646081 9.706837 0.000000 11 C 2.203423 1.320884 5.573987 11.135210 2.087159 12 C 2.425834 3.594588 3.301846 9.896682 3.464328 13 C 3.275707 4.328983 2.940089 9.938707 4.231798 14 C 4.594690 5.832057 2.471769 10.026224 5.683856 15 C 5.694102 6.818815 3.173774 10.355345 6.691867 16 C 4.683678 6.373347 1.303251 8.880026 5.939975 17 C 5.962133 7.974192 2.305455 7.759069 7.282530 18 C 5.145734 7.263931 1.376213 6.856403 6.447391 19 C 8.037598 10.159955 6.471553 1.163037 8.866168 20 C 5.486939 7.718972 2.454635 5.389532 6.702425 21 C 6.377644 8.634944 3.723817 4.830357 7.555605 22 C 7.077670 9.327626 4.867009 3.507406 8.139818 23 C 6.994300 9.189207 5.074845 2.592273 7.949530 24 C 6.188507 8.329806 4.238354 3.511274 7.137366 25 C 5.382344 7.554806 2.857952 4.833737 6.472294 26 C 3.985578 4.232908 4.408827 11.284384 4.563882 27 C 4.312696 4.225431 5.196491 11.478406 4.602152 28 C 5.386025 4.765010 6.550512 12.799271 5.428664 29 C 6.094070 5.277231 7.207252 13.872228 6.142343 30 C 5.869158 5.280999 6.665240 13.721223 6.114819 31 C 4.886507 4.782939 5.325559 12.491220 5.379390 32 H 2.100892 2.150827 6.268280 9.383569 1.081549 33 H 3.230851 2.149832 6.064347 12.089331 3.147340 34 H 3.194751 4.912551 1.931368 8.114685 4.287599 35 H 5.095047 6.101007 3.316980 10.924241 6.131382 36 H 6.828600 8.870017 3.348898 7.717799 8.138772 37 H 6.754848 8.974516 4.064857 5.635993 7.965545 38 H 7.903213 10.137640 5.827887 3.485770 8.936255 39 H 6.453341 8.465758 4.881139 3.493457 7.268329 40 H 4.998378 7.048304 2.510472 5.650924 6.055154 41 H 4.082520 4.255855 4.958246 10.686669 4.366259 42 H 7.033088 5.985750 8.285480 14.879437 6.953656 43 H 6.677941 5.992931 7.416891 14.623583 6.910544 44 H 3.257708 3.982509 4.008914 10.815845 4.129778 45 H 2.509771 4.197846 2.680484 9.051232 3.750829 46 H 5.565579 6.816825 2.981494 9.618130 6.540745 47 H 6.604874 7.825740 3.491444 10.571717 7.668954 48 H 6.030439 6.806549 4.173239 11.301523 6.877253 11 12 13 14 15 11 C 0.000000 12 C 2.519168 0.000000 13 C 3.309898 1.555170 0.000000 14 C 4.739830 2.547145 1.563739 0.000000 15 C 5.804487 3.914707 2.552806 1.532909 0.000000 16 C 5.396891 2.936950 2.508584 1.502426 2.483692 17 C 7.144325 4.713460 4.789828 3.916048 4.695519 18 C 6.574261 4.292670 4.232754 3.665185 4.358799 19 C 10.179071 8.820492 8.855329 8.895029 9.254524 20 C 7.252361 5.247190 5.230517 4.920382 5.483380 21 C 8.227883 6.272467 6.467449 6.132691 6.781213 22 C 9.085525 7.342819 7.527527 7.327446 7.892276 23 C 9.074155 7.535961 7.559095 7.519802 7.927631 24 C 8.197991 6.708640 6.535383 6.575333 6.858040 25 C 7.243620 5.522175 5.286991 5.215464 5.548961 26 C 3.177053 2.502633 1.520472 2.535487 3.019274 27 C 3.507682 3.551381 2.529852 3.639425 3.714308 28 C 4.146253 4.685408 3.805142 4.790877 4.730413 29 C 4.490449 5.045561 4.346406 5.136022 5.169943 30 C 4.232922 4.370129 3.844152 4.420238 4.691584 31 C 3.587913 3.099274 2.556701 3.110253 3.641806 32 H 3.131469 4.450812 5.158141 6.586919 7.533755 33 H 1.080636 2.853666 3.503791 4.801451 5.818084 34 H 4.298882 2.646069 1.920274 2.491407 3.050803 35 H 4.883348 2.762659 2.171008 1.093340 2.158517 36 H 8.067039 5.670139 5.849639 4.954674 5.699695 37 H 8.480113 6.424295 6.758962 6.300353 7.065361 38 H 9.919873 8.199781 8.488252 8.261448 8.877289 39 H 8.445195 7.176488 6.882034 7.052047 7.194565 40 H 6.707375 5.056210 4.578851 4.588019 4.763590 41 H 3.782550 3.789184 2.722589 3.887548 3.862679 42 H 5.315046 6.090265 5.430760 6.190286 6.143702 43 H 4.917834 5.055717 4.693917 5.090154 5.402095 44 H 2.748925 1.090521 2.193577 2.818843 4.240208 45 H 3.314669 1.091067 2.183090 2.749790 4.176913 46 H 5.962075 4.199830 2.769633 2.164995 1.092253 47 H 6.771371 4.714046 3.508021 2.173279 1.092976 48 H 5.771502 4.242267 2.812882 2.171696 1.093200 16 17 18 19 20 16 C 0.000000 17 C 2.434091 0.000000 18 C 2.227577 1.371338 0.000000 19 C 7.726248 6.610093 5.693379 0.000000 20 C 3.590169 2.535545 1.466987 4.226509 0.000000 21 C 4.716990 3.032937 2.501046 3.716930 1.403067 22 C 5.971529 4.410442 3.771864 2.451212 2.423830 23 C 6.313925 5.205538 4.264151 1.429241 2.797270 24 C 5.530747 4.941843 3.759722 2.451985 2.424316 25 C 4.147233 3.759609 2.481770 3.717960 1.402943 26 C 3.852326 6.220077 5.726844 10.229889 6.722295 27 C 4.886370 7.240316 6.555115 10.489998 7.359674 28 C 6.143378 8.535042 7.911896 11.831833 8.745012 29 C 6.577307 8.972741 8.538517 12.864752 9.523041 30 C 5.851635 8.176375 7.925526 12.662282 9.045973 31 C 4.497113 6.803379 6.559969 11.411004 7.704705 32 H 6.727788 7.888005 6.962134 8.640037 7.001806 33 H 5.665724 7.553322 7.119865 11.103190 7.950751 34 H 2.459721 4.200341 3.174000 7.053265 3.762639 35 H 2.119466 4.267150 4.328577 9.779695 5.691083 36 H 3.494053 1.081021 2.214357 6.609112 2.940414 37 H 4.824600 2.748385 2.728014 4.584718 2.162950 38 H 6.862927 5.079176 4.649079 2.671513 3.409204 39 H 6.173925 5.881501 4.631270 2.673548 3.409638 40 H 3.764219 4.025105 2.680403 4.594621 2.152608 41 H 4.919255 7.157624 6.296524 9.741950 6.914344 42 H 7.645459 10.043474 9.619901 13.887951 10.598863 43 H 6.487742 8.723348 8.616031 13.546518 9.811684 44 H 3.341050 5.047299 4.904268 9.724318 6.000984 45 H 2.534359 3.847137 3.428199 7.960565 4.340646 46 H 2.758983 4.806345 4.188666 8.554143 5.078406 47 H 2.706766 4.534733 4.435206 9.462035 5.618290 48 H 3.437133 5.729391 5.409215 10.217581 6.521894 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 2.411323 1.403003 0.000000 24 C 2.793013 2.430735 1.401973 0.000000 25 C 2.418663 2.792845 2.411075 1.386509 0.000000 26 C 7.980362 9.016200 8.973756 7.878789 6.676402 27 C 8.674216 9.575384 9.334160 8.128033 7.053907 28 C 10.059197 10.961417 10.700045 9.476088 8.425864 29 C 10.798579 11.801558 11.669640 10.502689 9.369968 30 C 10.256966 11.360756 11.391576 10.318324 9.095597 31 C 8.894389 10.022371 10.111279 9.086467 7.830976 32 H 7.763681 8.173531 7.871502 7.112536 6.647132 33 H 8.955108 9.900073 9.947210 9.053113 8.015923 34 H 5.090324 5.972544 5.805509 4.686213 3.503463 35 H 6.792138 8.058924 8.381394 7.524285 6.151320 36 H 2.939634 4.260289 5.276578 5.287033 4.287637 37 H 1.085565 2.135834 3.391323 3.878318 3.406442 38 H 2.150076 1.085189 2.159015 3.412333 3.877982 39 H 3.878284 3.412749 2.158380 1.085295 2.150711 40 H 3.399883 3.877511 3.396366 2.145481 1.084704 41 H 8.247607 9.032866 8.657960 7.398470 6.427489 42 H 11.879339 12.871460 12.712777 11.527332 10.416404 43 H 10.974336 12.130932 12.247001 11.221473 9.965672 44 H 6.941399 8.091257 8.411399 7.657001 6.433971 45 H 5.266664 6.357541 6.656103 5.952488 4.774142 46 H 6.441380 7.423736 7.290071 6.125493 4.896372 47 H 6.829985 7.982596 8.119626 7.139989 5.826404 48 H 7.834677 8.930630 8.914715 7.793097 6.514528 26 27 28 29 30 26 C 0.000000 27 C 1.394857 0.000000 28 C 2.409768 1.387781 0.000000 29 C 2.826534 2.431165 1.388264 0.000000 30 C 2.444845 2.789409 2.386575 1.391706 0.000000 31 C 1.396378 2.382825 2.727823 2.397169 1.386475 32 H 5.536340 5.435153 6.229982 7.035128 7.115928 33 H 2.993239 3.418710 3.787391 3.812252 3.426415 34 H 3.193131 3.613860 5.000936 5.879471 5.632571 35 H 2.747010 4.036505 4.992786 5.038029 4.073401 36 H 7.273331 8.315268 9.604584 10.010608 9.168827 37 H 8.277162 9.110553 10.478820 11.101935 10.436218 38 H 9.989407 10.591915 11.977464 12.786912 12.301132 39 H 8.110505 8.175235 9.472392 10.593884 10.551160 40 H 5.871653 6.136462 7.489008 8.483036 8.298909 41 H 2.146781 1.082972 2.149887 3.407625 3.872291 42 H 3.911038 3.407595 2.149333 1.084727 2.165765 43 H 3.412901 3.873827 3.384888 2.165833 1.084950 44 H 2.731715 3.961368 4.890517 4.945006 4.024174 45 H 3.453322 4.463321 5.681997 6.105766 5.413229 46 H 3.357606 3.730367 4.840836 5.542894 5.297311 47 H 4.022423 4.772330 5.708801 6.028566 5.451011 48 H 2.682606 3.224142 3.994863 4.320369 3.924235 31 32 33 34 35 31 C 0.000000 32 H 6.418615 0.000000 33 H 2.988136 4.163114 0.000000 34 H 4.428087 4.915433 4.873204 0.000000 35 H 2.794124 7.110210 4.737694 3.499326 0.000000 36 H 7.799143 8.695274 8.482499 5.241020 5.214320 37 H 9.053744 8.244792 9.140373 5.625995 6.806701 38 H 10.949798 8.927739 10.738399 6.998261 8.930961 39 H 9.394349 7.147418 9.325585 4.970626 8.062806 40 H 7.090086 6.297465 7.438324 2.715821 5.606182 41 H 3.370880 5.051286 3.980549 3.177337 4.526901 42 H 3.392014 7.798625 4.574958 6.934840 6.046834 43 H 2.137573 7.931546 3.984086 6.552786 4.540717 44 H 2.797192 5.165641 2.715787 3.631956 2.589919 45 H 4.097653 4.598613 3.805428 2.541793 3.071934 46 H 4.285897 7.271280 6.135402 2.605333 3.063042 47 H 4.442252 8.508505 6.751224 3.874270 2.518602 48 H 3.108895 7.759479 5.625306 3.706355 2.482944 36 37 38 39 40 36 H 0.000000 37 H 2.326982 0.000000 38 H 4.727556 2.463958 0.000000 39 H 6.300780 4.963548 4.306398 0.000000 40 H 4.753755 4.301684 4.962666 2.478966 0.000000 41 H 8.233684 8.796418 10.071594 7.341504 5.465332 42 H 11.077204 12.186582 13.860469 11.578723 9.510818 43 H 9.665220 11.068275 13.038856 11.507998 9.211571 44 H 5.934917 6.946210 8.891308 8.185069 6.016347 45 H 4.752399 5.373611 7.175448 6.534654 4.485010 46 H 5.820974 6.882887 8.454220 6.347531 4.004244 47 H 5.432378 7.025457 8.921654 7.548865 5.147620 48 H 6.733012 8.122872 9.926568 8.051012 5.663627 41 42 43 44 45 41 H 0.000000 42 H 4.293043 0.000000 43 H 4.956771 2.524822 0.000000 44 H 4.445772 5.940811 4.507320 0.000000 45 H 4.535338 7.160963 6.067474 1.772882 0.000000 46 H 3.568023 6.510909 6.128491 4.761045 4.374490 47 H 4.942432 6.954881 6.027901 4.927840 4.835180 48 H 3.569483 5.227567 4.625711 4.445956 4.742691 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773684 1.773708 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2351355 0.0740087 0.0658716 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.6190403408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.5646750861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.005943 0.004326 -0.004307 Rot= 1.000000 -0.000047 0.000248 -0.000090 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 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1647 1453. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2252 852. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25338475 A.U. after 10 cycles NFock= 10 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 -0.000084809 0.000390862 -0.000143689 2 9 -0.000058968 0.000747245 0.000084754 3 9 -0.000371606 0.000072756 0.000178098 4 8 -0.000770253 -0.000730977 0.001187541 5 7 0.000880780 -0.000309936 0.000770195 6 7 -0.000342779 -0.001024366 0.000764737 7 7 -0.000374061 0.000480136 -0.000570719 8 7 0.000199516 -0.000052450 -0.000911887 9 7 -0.000158324 0.000149257 -0.000256917 10 6 -0.001868268 0.000107929 -0.000966402 11 6 0.001194734 0.000523991 0.000272869 12 6 0.000905194 0.000087101 -0.000209102 13 6 -0.000643124 0.000095335 0.000081163 14 6 0.000131075 -0.000001069 0.000391928 15 6 0.000090078 0.000055044 0.000128889 16 6 -0.000071731 -0.000527361 0.000090907 17 6 -0.000033261 -0.000071414 -0.000178604 18 6 0.000471104 -0.000104079 -0.000131135 19 6 0.000303758 -0.000296616 0.000553587 20 6 0.000210698 -0.000056355 0.000025330 21 6 0.000215402 -0.000152051 -0.000460066 22 6 0.000275914 -0.000096442 -0.000400027 23 6 0.000005008 0.000050445 -0.000032496 24 6 -0.000387286 0.000110278 0.000360014 25 6 -0.000418471 0.000156335 0.000176680 26 6 -0.000190622 -0.000657656 -0.000248862 27 6 -0.000031732 0.000062568 0.000219015 28 6 0.000258126 0.000042106 -0.000099149 29 6 0.000163105 -0.000105465 -0.000042931 30 6 -0.000011686 -0.000048899 0.000126005 31 6 0.000104703 -0.000023247 -0.000108568 32 1 -0.000192711 -0.000031293 -0.000082883 33 1 0.000159818 0.000064909 -0.000201720 34 1 0.000282820 0.000938604 -0.000032595 35 1 0.000153119 -0.000169469 0.000128698 36 1 0.000051221 -0.000011646 -0.000081558 37 1 -0.000069682 0.000083936 -0.000064742 38 1 0.000171775 -0.000067812 0.000008537 39 1 0.000006535 0.000014010 0.000159713 40 1 -0.000107127 0.000087870 0.000021159 41 1 0.000036234 0.000024332 0.000044203 42 1 0.000052412 -0.000026223 0.000057346 43 1 -0.000047397 -0.000006876 0.000038876 44 1 -0.000247224 0.000266205 -0.000463029 45 1 0.000208918 0.000035875 -0.000041786 46 1 -0.000095348 -0.000021531 -0.000146716 47 1 -0.000094316 -0.000109537 -0.000014615 48 1 0.000138740 0.000055640 0.000019957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868268 RMS 0.000379308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867754 RMS 0.000379748 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 5.92D-05 DEPred=-1.05D-04 R=-5.61D-01 Trust test=-5.61D-01 RLast= 1.19D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00205 0.00328 0.00357 0.00646 0.00818 Eigenvalues --- 0.01136 0.01203 0.01280 0.01479 0.01624 Eigenvalues --- 0.01693 0.01707 0.01730 0.01802 0.01817 Eigenvalues --- 0.02012 0.02060 0.02067 0.02127 0.02135 Eigenvalues --- 0.02168 0.02169 0.02174 0.02178 0.02198 Eigenvalues --- 0.02201 0.02204 0.02216 0.02226 0.02231 Eigenvalues --- 0.02243 0.02244 0.02271 0.02357 0.02436 Eigenvalues --- 0.02460 0.02516 0.02557 0.04330 0.04514 Eigenvalues --- 0.04837 0.05402 0.05543 0.05594 0.05631 Eigenvalues --- 0.05843 0.06608 0.07353 0.09385 0.12461 Eigenvalues --- 0.14689 0.15994 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16064 0.16391 Eigenvalues --- 0.17465 0.17568 0.19849 0.21844 0.22028 Eigenvalues --- 0.22379 0.22723 0.23306 0.23497 0.23723 Eigenvalues --- 0.23742 0.24384 0.24624 0.24862 0.24961 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.26082 0.27197 0.28650 0.29161 0.29689 Eigenvalues --- 0.30663 0.31764 0.33257 0.34214 0.34439 Eigenvalues --- 0.34449 0.34542 0.34582 0.34764 0.35279 Eigenvalues --- 0.35358 0.35360 0.35391 0.35423 0.35439 Eigenvalues --- 0.35633 0.35844 0.35882 0.35903 0.36092 Eigenvalues --- 0.37055 0.38879 0.41006 0.41558 0.42320 Eigenvalues --- 0.42973 0.42999 0.44356 0.45340 0.45683 Eigenvalues --- 0.46557 0.46671 0.46847 0.46867 0.47504 Eigenvalues --- 0.47735 0.47880 0.48092 0.49259 0.51589 Eigenvalues --- 0.52245 0.53388 0.54265 0.55786 0.59210 Eigenvalues --- 0.62203 0.64120 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.76149450D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34390 0.34443 0.31167 Iteration 1 RMS(Cart)= 0.06967878 RMS(Int)= 0.00046041 Iteration 2 RMS(Cart)= 0.00137409 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28421 -0.00032 0.00113 -0.00259 -0.00146 3.28275 R2 3.24201 0.00023 0.00077 -0.00118 -0.00040 3.24161 R3 2.56386 0.00026 0.00103 -0.00177 -0.00074 2.56312 R4 2.54026 -0.00042 -0.00251 0.00453 0.00202 2.54228 R5 2.65176 -0.00030 -0.00222 0.00400 0.00178 2.65355 R6 1.84611 -0.00050 -0.00200 0.00371 0.00171 1.84782 R7 2.55036 -0.00099 -0.00059 0.00042 -0.00017 2.55019 R8 2.54309 0.00076 0.00191 -0.00304 -0.00113 2.54196 R9 2.72343 -0.00055 -0.00264 0.00458 0.00195 2.72538 R10 2.49685 -0.00007 -0.00021 0.00035 0.00013 2.49699 R11 2.56677 -0.00005 -0.00033 0.00056 0.00023 2.56700 R12 2.49611 -0.00151 -0.00248 0.00375 0.00126 2.49737 R13 2.46279 -0.00033 -0.00083 0.00151 0.00068 2.46347 R14 2.60067 -0.00031 -0.00052 0.00081 0.00029 2.60096 R15 2.19782 -0.00033 -0.00037 0.00061 0.00024 2.19806 R16 2.04383 -0.00021 -0.00030 0.00034 0.00003 2.04386 R17 2.04211 0.00007 0.00030 -0.00052 -0.00022 2.04189 R18 2.93885 -0.00032 -0.00033 0.00037 0.00004 2.93888 R19 2.06079 0.00045 0.00081 -0.00111 -0.00030 2.06048 R20 2.06182 -0.00008 0.00055 -0.00114 -0.00059 2.06123 R21 2.95504 -0.00052 -0.00077 0.00152 0.00075 2.95579 R22 2.87328 -0.00021 0.00002 -0.00058 -0.00055 2.87272 R23 2.89678 0.00002 -0.00008 0.00020 0.00012 2.89689 R24 2.83917 -0.00114 -0.00127 0.00178 0.00051 2.83969 R25 2.06611 -0.00025 0.00038 -0.00085 -0.00047 2.06565 R26 2.06406 -0.00009 -0.00018 0.00024 0.00006 2.06412 R27 2.06542 0.00014 0.00030 -0.00040 -0.00010 2.06532 R28 2.06585 -0.00000 -0.00002 0.00001 -0.00000 2.06585 R29 2.59145 0.00031 0.00012 -0.00011 0.00000 2.59146 R30 2.04283 -0.00009 -0.00017 0.00021 0.00004 2.04288 R31 2.77220 0.00010 -0.00011 0.00033 0.00022 2.77243 R32 2.70087 0.00034 0.00068 -0.00098 -0.00030 2.70058 R33 2.65141 -0.00041 -0.00087 0.00131 0.00044 2.65185 R34 2.65118 -0.00059 -0.00098 0.00139 0.00041 2.65159 R35 2.61865 0.00020 -0.00004 0.00023 0.00019 2.61885 R36 2.05142 0.00007 0.00031 -0.00053 -0.00022 2.05121 R37 2.65129 -0.00051 -0.00069 0.00087 0.00019 2.65148 R38 2.05071 -0.00002 0.00011 -0.00024 -0.00013 2.05058 R39 2.64935 -0.00035 -0.00059 0.00083 0.00024 2.64958 R40 2.62012 0.00024 0.00004 0.00013 0.00016 2.62029 R41 2.05091 -0.00006 0.00005 -0.00016 -0.00011 2.05080 R42 2.04979 -0.00004 0.00007 -0.00018 -0.00011 2.04968 R43 2.63590 -0.00021 -0.00026 0.00024 -0.00001 2.63588 R44 2.63877 0.00033 0.00001 0.00014 0.00016 2.63893 R45 2.62253 -0.00016 0.00020 -0.00052 -0.00032 2.62221 R46 2.04652 0.00003 -0.00000 0.00005 0.00005 2.04657 R47 2.62344 -0.00022 0.00013 -0.00041 -0.00028 2.62316 R48 2.62994 0.00009 0.00000 0.00009 0.00009 2.63003 R49 2.04984 -0.00006 -0.00004 0.00001 -0.00003 2.04981 R50 2.62006 -0.00011 -0.00022 0.00034 0.00012 2.62018 R51 2.05026 0.00002 0.00008 -0.00014 -0.00006 2.05020 A1 1.56428 -0.00060 -0.00095 0.00126 0.00032 1.56459 A2 1.85318 -0.00031 0.00321 -0.00652 -0.00331 1.84987 A3 1.91409 0.00066 0.00035 0.00046 0.00082 1.91491 A4 2.10669 -0.00044 -0.00256 0.00408 0.00151 2.10820 A5 2.25716 -0.00022 0.00185 -0.00377 -0.00192 2.25525 A6 1.78777 -0.00142 -0.00176 0.00097 -0.00079 1.78698 A7 1.78609 -0.00089 -0.00078 -0.00024 -0.00103 1.78507 A8 1.96257 -0.00023 0.00007 -0.00010 -0.00002 1.96255 A9 2.00926 0.00147 0.00197 -0.00109 0.00087 2.01013 A10 2.12258 -0.00076 -0.00088 0.00027 -0.00061 2.12198 A11 2.15131 -0.00071 -0.00109 0.00082 -0.00027 2.15105 A12 1.92749 0.00017 0.00020 -0.00007 0.00013 1.92763 A13 2.14294 0.00014 0.00018 0.00011 0.00029 2.14323 A14 2.21272 -0.00031 -0.00037 -0.00008 -0.00044 2.21228 A15 1.94120 0.00043 -0.00049 0.00182 0.00133 1.94253 A16 1.90865 -0.00013 0.00191 -0.00402 -0.00211 1.90654 A17 1.86243 -0.00021 -0.00136 0.00181 0.00045 1.86288 A18 1.93367 -0.00029 -0.00167 0.00270 0.00103 1.93470 A19 1.91868 -0.00001 0.00062 -0.00125 -0.00063 1.91805 A20 1.89739 0.00022 0.00106 -0.00120 -0.00014 1.89725 A21 1.91956 -0.00023 0.00082 -0.00254 -0.00172 1.91784 A22 1.93026 -0.00078 -0.00240 0.00441 0.00201 1.93226 A23 1.87140 0.00056 -0.00044 0.00077 0.00033 1.87173 A24 1.91126 0.00099 0.00143 -0.00058 0.00085 1.91211 A25 1.90087 -0.00070 -0.00095 0.00112 0.00017 1.90104 A26 1.92999 0.00014 0.00151 -0.00321 -0.00171 1.92829 A27 1.93813 0.00040 -0.00107 0.00160 0.00054 1.93867 A28 1.91609 -0.00055 -0.00280 0.00558 0.00278 1.91887 A29 1.88986 0.00007 0.00128 -0.00244 -0.00116 1.88871 A30 1.91668 -0.00041 -0.00061 -0.00060 -0.00121 1.91548 A31 1.90958 -0.00020 0.00148 -0.00327 -0.00179 1.90779 A32 1.89272 0.00071 0.00182 -0.00099 0.00083 1.89355 A33 1.91957 0.00020 -0.00142 0.00301 0.00159 1.92115 A34 1.93026 0.00007 0.00142 -0.00235 -0.00092 1.92933 A35 1.92783 -0.00015 -0.00027 0.00011 -0.00017 1.92767 A36 1.89884 -0.00009 0.00052 -0.00100 -0.00049 1.89835 A37 1.89372 -0.00009 -0.00084 0.00120 0.00036 1.89409 A38 1.89284 0.00005 0.00059 -0.00098 -0.00039 1.89246 A39 1.98060 0.00076 0.00058 -0.00060 -0.00002 1.98057 A40 2.14941 0.00111 -0.00071 0.00233 0.00161 2.15102 A41 2.15318 -0.00187 0.00012 -0.00175 -0.00164 2.15154 A42 1.92600 0.00033 0.00040 -0.00022 0.00018 1.92617 A43 2.11040 -0.00015 0.00074 -0.00163 -0.00089 2.10951 A44 2.24642 -0.00018 -0.00115 0.00188 0.00072 2.24715 A45 1.99123 -0.00027 -0.00010 -0.00037 -0.00047 1.99076 A46 2.08309 0.00024 -0.00014 0.00072 0.00058 2.08367 A47 2.20881 0.00003 0.00023 -0.00034 -0.00011 2.20870 A48 2.11593 0.00007 0.00072 -0.00130 -0.00057 2.11536 A49 2.08901 0.00018 -0.00003 0.00038 0.00036 2.08937 A50 2.07824 -0.00025 -0.00069 0.00091 0.00022 2.07846 A51 2.10686 0.00016 0.00040 -0.00052 -0.00011 2.10675 A52 2.09750 -0.00019 -0.00107 0.00167 0.00060 2.09810 A53 2.07865 0.00002 0.00064 -0.00111 -0.00047 2.07817 A54 2.08895 0.00017 0.00090 -0.00145 -0.00054 2.08840 A55 2.10254 0.00010 0.00100 -0.00160 -0.00060 2.10193 A56 2.09166 -0.00028 -0.00191 0.00306 0.00115 2.09280 A57 2.09211 0.00014 0.00067 -0.00104 -0.00037 2.09174 A58 2.09446 0.00027 0.00124 -0.00196 -0.00072 2.09373 A59 2.09661 -0.00041 -0.00191 0.00300 0.00109 2.09770 A60 2.08891 0.00027 0.00142 -0.00226 -0.00084 2.08806 A61 2.09199 -0.00029 -0.00191 0.00307 0.00116 2.09315 A62 2.10228 0.00001 0.00049 -0.00081 -0.00032 2.10197 A63 2.10674 0.00005 -0.00014 0.00034 0.00020 2.10694 A64 2.08196 -0.00016 -0.00139 0.00236 0.00097 2.08293 A65 2.09445 0.00011 0.00154 -0.00270 -0.00117 2.09328 A66 2.10035 -0.00083 -0.00109 0.00093 -0.00016 2.10020 A67 2.13621 0.00078 0.00047 -0.00010 0.00038 2.13658 A68 2.04603 0.00005 0.00046 -0.00067 -0.00021 2.04582 A69 2.09430 0.00006 0.00029 -0.00057 -0.00028 2.09401 A70 2.08663 -0.00005 -0.00098 0.00178 0.00079 2.08742 A71 2.10222 -0.00001 0.00067 -0.00117 -0.00050 2.10172 A72 2.07218 0.00003 0.00102 -0.00189 -0.00087 2.07131 A73 2.07696 -0.00005 -0.00007 0.00008 0.00001 2.07697 A74 2.13404 0.00002 -0.00095 0.00181 0.00086 2.13490 A75 2.06463 0.00001 0.00070 -0.00133 -0.00063 2.06401 A76 2.09817 -0.00006 -0.00145 0.00264 0.00119 2.09936 A77 2.12038 0.00005 0.00075 -0.00132 -0.00056 2.11982 A78 2.08178 0.00007 0.00001 0.00008 0.00009 2.08187 A79 2.12019 0.00002 0.00084 -0.00150 -0.00067 2.11952 A80 2.08122 -0.00010 -0.00084 0.00142 0.00058 2.08179 A81 2.08346 0.00056 0.00087 -0.00106 -0.00018 2.08327 A82 2.05411 -0.00035 -0.00039 0.00039 0.00000 2.05411 A83 2.14558 -0.00021 -0.00050 0.00067 0.00016 2.14575 A84 3.13844 0.00017 0.00159 -0.00093 0.00067 3.13910 A85 3.14473 -0.00007 -0.00125 0.00229 0.00104 3.14577 D1 0.00265 -0.00007 -0.00285 0.00562 0.00278 0.00543 D2 -3.14042 -0.00017 0.00145 -0.00721 -0.00578 3.13699 D3 0.00575 0.00007 0.00209 -0.00368 -0.00160 0.00415 D4 -3.10914 0.00003 0.00245 -0.00452 -0.00207 -3.11121 D5 1.24214 -0.00008 -0.02461 0.03821 0.01360 1.25574 D6 -0.87109 -0.00066 -0.02538 0.03774 0.01236 -0.85873 D7 -2.97666 -0.00072 -0.02554 0.03861 0.01306 -2.96360 D8 0.00994 0.00005 0.00116 -0.00169 -0.00052 0.00942 D9 3.05152 0.00007 -0.00202 0.00538 0.00335 3.05487 D10 -0.01221 -0.00007 -0.00126 0.00164 0.00038 -0.01184 D11 3.13756 -0.00008 -0.00386 0.00655 0.00270 3.14026 D12 -3.04259 -0.00008 0.00264 -0.00684 -0.00420 -3.04679 D13 0.10719 -0.00009 0.00004 -0.00192 -0.00188 0.10530 D14 -1.57926 -0.00009 -0.00424 0.00832 0.00408 -1.57518 D15 2.56265 0.00007 -0.00311 0.00645 0.00334 2.56599 D16 0.51329 0.00000 -0.00461 0.00896 0.00436 0.51765 D17 1.44048 -0.00002 -0.00830 0.01734 0.00903 1.44951 D18 -0.70080 0.00014 -0.00717 0.01547 0.00829 -0.69250 D19 -2.75015 0.00007 -0.00867 0.01798 0.00931 -2.74084 D20 -0.00483 -0.00003 -0.00076 0.00128 0.00053 -0.00431 D21 3.12851 -0.00000 -0.00038 0.00080 0.00041 3.12892 D22 -0.00215 -0.00000 0.00004 -0.00034 -0.00030 -0.00246 D23 -3.13534 -0.00004 -0.00034 0.00015 -0.00019 -3.13553 D24 0.00849 0.00004 0.00072 -0.00078 -0.00006 0.00843 D25 3.14149 0.00005 0.00345 -0.00594 -0.00249 3.13901 D26 -0.01036 0.00006 0.00278 -0.00593 -0.00315 -0.01352 D27 3.13271 0.00015 -0.00153 0.00693 0.00540 3.13811 D28 0.01514 -0.00001 -0.00114 0.00304 0.00190 0.01704 D29 -3.13751 -0.00002 -0.00186 0.00383 0.00197 -3.13555 D30 0.92297 0.00022 -0.01293 0.01763 0.00471 0.92768 D31 3.04755 -0.00025 -0.01446 0.02110 0.00665 3.05420 D32 -1.12315 0.00009 -0.01232 0.01750 0.00519 -1.11796 D33 3.04976 0.00016 -0.01199 0.01564 0.00365 3.05341 D34 -1.10883 -0.00032 -0.01352 0.01911 0.00559 -1.10325 D35 1.00364 0.00002 -0.01138 0.01551 0.00413 1.00777 D36 -1.13588 0.00023 -0.01134 0.01506 0.00372 -1.13216 D37 0.98871 -0.00024 -0.01286 0.01853 0.00567 0.99437 D38 3.10118 0.00010 -0.01072 0.01493 0.00420 3.10539 D39 -1.00512 -0.00053 -0.01400 -0.03934 -0.05334 -1.05846 D40 1.11777 -0.00116 -0.01734 -0.03528 -0.05262 1.06515 D41 -3.10199 -0.00057 -0.01599 -0.03473 -0.05073 3.13047 D42 -3.12326 -0.00039 -0.01442 -0.03863 -0.05305 3.10688 D43 -1.00038 -0.00101 -0.01776 -0.03457 -0.05233 -1.05271 D44 1.06305 -0.00043 -0.01641 -0.03402 -0.05043 1.01262 D45 1.06517 -0.00024 -0.01511 -0.03763 -0.05274 1.01244 D46 -3.09513 -0.00086 -0.01845 -0.03357 -0.05202 3.13604 D47 -1.03170 -0.00028 -0.01710 -0.03302 -0.05012 -1.08182 D48 -0.05261 0.00020 0.00723 0.00046 0.00769 -0.04491 D49 3.12722 0.00043 0.01204 -0.00476 0.00728 3.13450 D50 2.02387 -0.00014 0.00745 -0.00152 0.00593 2.02980 D51 -1.07949 0.00009 0.01226 -0.00674 0.00552 -1.07397 D52 -2.15835 0.00071 0.00955 -0.00351 0.00604 -2.15231 D53 1.02148 0.00094 0.01435 -0.00872 0.00563 1.02711 D54 1.00643 -0.00033 -0.00509 0.01048 0.00539 1.01182 D55 3.10416 -0.00027 -0.00446 0.00968 0.00522 3.10938 D56 -1.08341 -0.00025 -0.00298 0.00701 0.00403 -1.07938 D57 -1.11611 0.00038 -0.00046 0.00281 0.00234 -1.11377 D58 0.98162 0.00044 0.00017 0.00201 0.00217 0.98379 D59 3.07723 0.00045 0.00165 -0.00067 0.00099 3.07822 D60 3.09155 -0.00013 -0.00322 0.00636 0.00314 3.09469 D61 -1.09390 -0.00006 -0.00259 0.00556 0.00297 -1.09093 D62 1.00172 -0.00005 -0.00110 0.00288 0.00178 1.00350 D63 2.35565 -0.00005 -0.00568 0.00365 -0.00203 2.35363 D64 -0.78756 -0.00015 -0.00096 -0.01045 -0.01141 -0.79897 D65 -1.79186 -0.00018 -0.00922 0.00890 -0.00033 -1.79218 D66 1.34812 -0.00028 -0.00451 -0.00520 -0.00971 1.33841 D67 0.29400 -0.00023 -0.00669 0.00398 -0.00271 0.29129 D68 -2.84922 -0.00033 -0.00197 -0.01011 -0.01209 -2.86130 D69 -0.01282 -0.00006 -0.00103 0.00125 0.00022 -0.01260 D70 3.14077 -0.00004 -0.00023 0.00038 0.00015 3.14092 D71 3.09942 -0.00001 -0.00139 0.00209 0.00070 3.10012 D72 -0.03018 0.00001 -0.00060 0.00123 0.00063 -0.02955 D73 2.85016 0.00002 -0.00053 0.00148 0.00095 2.85111 D74 -0.28967 0.00002 -0.00102 0.00220 0.00118 -0.28849 D75 -0.30400 0.00001 -0.00136 0.00238 0.00102 -0.30297 D76 2.83936 -0.00000 -0.00185 0.00310 0.00125 2.84061 D77 3.13110 -0.00001 -0.00116 0.00208 0.00092 3.13202 D78 -0.03115 -0.00003 -0.00257 0.00434 0.00177 -0.02938 D79 -0.01225 0.00000 -0.00067 0.00136 0.00069 -0.01155 D80 3.10869 -0.00002 -0.00208 0.00362 0.00155 3.11024 D81 -3.13465 0.00001 0.00122 -0.00211 -0.00089 -3.13554 D82 -0.00092 0.00003 0.00193 -0.00330 -0.00137 -0.00229 D83 0.00867 0.00000 0.00074 -0.00140 -0.00067 0.00800 D84 -3.14079 0.00002 0.00144 -0.00259 -0.00115 3.14125 D85 0.00717 -0.00001 -0.00005 -0.00004 -0.00009 0.00708 D86 3.13844 -0.00001 -0.00042 0.00053 0.00011 3.13855 D87 -3.11399 0.00002 0.00136 -0.00231 -0.00095 -3.11494 D88 0.01728 0.00001 0.00099 -0.00174 -0.00075 0.01653 D89 3.13982 0.00000 0.00070 -0.00130 -0.00061 3.13921 D90 0.00159 0.00001 0.00071 -0.00126 -0.00054 0.00104 D91 0.00848 0.00001 0.00105 -0.00184 -0.00080 0.00768 D92 -3.12975 0.00001 0.00107 -0.00180 -0.00073 -3.13048 D93 3.13985 0.00000 -0.00063 0.00126 0.00063 3.14048 D94 0.00171 -0.00002 -0.00120 0.00207 0.00087 0.00258 D95 -0.00511 -0.00000 -0.00065 0.00122 0.00057 -0.00454 D96 3.13994 -0.00002 -0.00122 0.00203 0.00081 3.14074 D97 -0.00009 -0.00000 -0.00008 0.00012 0.00004 -0.00005 D98 -3.13376 -0.00002 -0.00078 0.00130 0.00052 -3.13325 D99 3.13803 0.00001 0.00049 -0.00069 -0.00019 3.13783 D100 0.00436 0.00000 -0.00020 0.00048 0.00028 0.00464 D101 -3.10190 0.00004 0.00186 -0.00209 -0.00023 -3.10213 D102 0.02971 0.00008 0.00015 0.00129 0.00145 0.03115 D103 0.00339 -0.00016 -0.00270 0.00287 0.00017 0.00356 D104 3.13500 -0.00012 -0.00441 0.00626 0.00185 3.13685 D105 -0.03295 0.00025 -0.00029 0.00256 0.00226 -0.03069 D106 3.09977 -0.00009 -0.00236 0.00284 0.00048 3.10025 D107 -3.13744 0.00049 0.00441 -0.00254 0.00186 -3.13558 D108 -0.00472 0.00015 0.00234 -0.00226 0.00008 -0.00464 D109 3.13905 0.00007 0.00137 -0.00163 -0.00026 3.13879 D110 0.00023 0.00006 0.00133 -0.00174 -0.00042 -0.00018 D111 0.00753 0.00003 0.00311 -0.00506 -0.00196 0.00557 D112 -3.13129 0.00002 0.00306 -0.00517 -0.00211 -3.13340 D113 -3.14154 0.00005 0.00053 -0.00030 0.00023 -3.14130 D114 0.00026 -0.00005 -0.00080 0.00094 0.00014 0.00040 D115 -0.00273 0.00007 0.00058 -0.00019 0.00039 -0.00234 D116 3.13907 -0.00003 -0.00075 0.00105 0.00029 3.13936 D117 0.00147 -0.00008 -0.00099 0.00086 -0.00013 0.00134 D118 -3.13987 -0.00016 -0.00132 0.00055 -0.00076 -3.14063 D119 -3.14033 0.00002 0.00036 -0.00039 -0.00003 -3.14036 D120 0.00152 -0.00006 0.00004 -0.00070 -0.00067 0.00085 D121 3.13516 -0.00036 -0.00252 0.00066 -0.00186 3.13330 D122 0.00230 -0.00003 -0.00049 0.00039 -0.00010 0.00220 D123 -0.00668 -0.00028 -0.00220 0.00096 -0.00124 -0.00792 D124 -3.13954 0.00004 -0.00017 0.00069 0.00052 -3.13902 Item Value Threshold Converged? Maximum Force 0.001868 0.000002 NO RMS Force 0.000380 0.000001 NO Maximum Displacement 0.268432 0.000006 NO RMS Displacement 0.069739 0.000004 NO Predicted change in Energy=-1.375444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997496 7.964792 6.708300 2 9 0 -2.036580 10.768692 2.805307 3 9 0 2.466798 9.484276 0.059538 4 8 0 1.050312 8.416762 4.513509 5 7 0 1.084981 11.177579 5.091608 6 7 0 2.088319 10.906093 5.952283 7 7 0 2.734388 12.466886 4.447421 8 7 0 -0.525524 7.364278 6.484030 9 7 0 3.814329 4.251022 11.916034 10 6 0 3.050889 11.704950 5.526550 11 6 0 1.489154 12.099995 4.199860 12 6 0 -0.147705 10.430223 5.135292 13 6 0 -0.085624 9.183501 4.207690 14 6 0 -1.388523 8.335812 4.382036 15 6 0 -1.385948 7.122024 3.445707 16 6 0 -1.514744 7.877225 5.807471 17 6 0 -2.202907 7.274431 8.062764 18 6 0 -0.886873 7.025686 7.768229 19 6 0 3.019087 4.726437 11.212814 20 6 0 0.114315 6.441338 8.667427 21 6 0 -0.090915 6.399754 10.055017 22 6 0 0.856690 5.835157 10.893952 23 6 0 2.037842 5.306979 10.351183 24 6 0 2.259231 5.351103 8.967376 25 6 0 1.302041 5.914739 8.137468 26 6 0 0.058349 9.647495 2.767231 27 6 0 1.204647 9.333369 2.037210 28 6 0 1.349215 9.800267 0.738529 29 6 0 0.384025 10.582471 0.119306 30 6 0 -0.765847 10.900360 0.836047 31 6 0 -0.907837 10.431391 2.133119 32 1 0 4.013589 11.743717 6.017967 33 1 0 0.850264 12.471368 3.411555 34 1 0 0.865611 7.993634 5.375475 35 1 0 -2.244793 8.972820 4.145652 36 1 0 -2.742033 7.069891 8.977183 37 1 0 -0.989793 6.827965 10.487288 38 1 0 0.694664 5.807914 11.966563 39 1 0 3.174662 4.942034 8.552186 40 1 0 1.464826 5.944424 7.065519 41 1 0 1.980888 8.731258 2.493056 42 1 0 0.532154 10.931447 -0.897000 43 1 0 -1.553416 11.507413 0.402144 44 1 0 -0.973951 11.083274 4.852930 45 1 0 -0.288071 10.116144 6.170376 46 1 0 -0.508438 6.501063 3.639282 47 1 0 -2.284301 6.518440 3.597786 48 1 0 -1.359307 7.445122 2.401685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900874 0.000000 3 F 8.739186 5.428571 0.000000 4 O 4.626676 4.240099 4.794150 0.000000 5 N 5.440801 3.890823 5.486202 2.820906 0.000000 6 N 5.923540 5.190099 6.073652 3.056845 1.349501 7 N 7.631181 5.323771 5.312352 4.386797 2.190396 8 N 2.553735 5.235106 7.397464 2.733850 4.367360 9 N 9.344172 12.637979 13.029938 8.932556 10.099472 10 C 7.208903 5.845005 5.929652 3.980043 2.081367 11 C 6.597136 4.018451 4.994000 3.722521 1.345147 12 C 4.083383 3.018483 5.787376 2.424023 1.442208 13 C 4.027070 2.878496 4.879804 1.404196 2.475474 14 C 2.852709 2.970683 5.904783 2.443718 3.833713 15 C 3.735218 3.759205 5.647125 2.958362 5.026132 16 C 1.737157 4.200700 7.174540 2.923175 4.261850 17 C 1.715385 6.314933 9.525817 4.948289 5.905298 18 C 2.541673 6.321591 8.758749 4.034970 5.318902 19 C 8.183940 11.521926 12.138271 7.897801 9.100943 20 C 3.980259 7.597156 9.428117 4.693977 6.013372 21 C 4.700859 8.685132 10.768740 6.006582 6.988975 22 C 6.075342 9.906410 11.545261 6.885654 7.890551 23 C 6.759379 10.167176 11.115384 6.687630 7.939460 24 C 6.290308 9.261498 9.822208 5.540458 7.095651 25 C 4.973053 7.946017 8.907929 4.410959 6.084559 26 C 5.263240 2.376397 3.627515 2.355458 2.966118 27 C 6.430403 3.627076 2.350954 2.645003 3.569982 28 C 7.609272 4.083262 1.345314 4.031613 4.573412 29 C 7.855047 3.620581 2.355323 4.944012 5.056607 30 C 6.934058 2.347357 3.613620 4.794832 4.648893 31 C 5.602059 1.356344 4.072460 3.682300 3.644279 32 H 7.994508 6.919278 6.557478 4.702450 3.123364 33 H 6.781077 3.405952 4.771993 4.206442 2.133438 34 H 4.086668 4.767538 5.748477 0.977822 3.204092 35 H 2.854793 2.250563 6.257555 3.361880 4.104045 36 H 2.452334 7.229857 10.605921 6.010019 6.827652 37 H 4.427641 8.697007 11.302300 6.509404 7.234445 38 H 6.777426 10.770219 12.587030 7.904466 8.732162 39 H 7.115653 9.702248 9.657024 5.735635 7.431311 40 H 4.911396 7.326855 7.913170 3.577293 5.605935 41 H 6.568109 4.515383 2.593290 2.246577 3.679620 42 H 8.893821 4.509098 2.598484 5.988801 6.019104 43 H 7.375847 2.560146 4.513600 5.764967 5.390825 44 H 4.154763 2.328283 6.113277 3.364987 2.074864 45 H 3.501237 3.847959 6.732823 2.724771 2.043443 46 H 4.213880 4.609055 5.528666 2.619900 5.149566 47 H 3.503695 4.330592 6.624826 3.944847 5.940634 48 H 4.636879 3.415805 4.927766 3.348155 5.209746 6 7 8 9 10 6 N 0.000000 7 N 2.262320 0.000000 8 N 4.433891 6.388381 0.000000 9 N 9.101397 11.155577 7.617962 0.000000 10 C 1.321348 1.358396 5.705167 9.847304 0.000000 11 C 2.203494 1.321553 5.630575 11.249541 2.086907 12 C 2.427701 3.595500 3.370737 9.992934 3.465403 13 C 3.276730 4.334807 2.947000 9.947741 4.234951 14 C 4.600050 5.836818 2.471240 10.025782 5.689410 15 C 5.715998 6.822620 3.167085 10.345626 6.709593 16 C 4.709254 6.400769 1.303613 8.880480 5.964512 17 C 6.004808 8.025533 2.305231 7.758596 7.325589 18 C 5.216032 7.331300 1.376366 6.855972 6.513571 19 C 8.168700 10.284267 6.471774 1.163163 9.001903 20 C 5.585941 7.808999 2.455286 5.388974 6.796630 21 C 6.472138 8.731412 3.724397 4.830255 7.650036 22 C 7.186891 9.437338 4.867868 3.507387 8.250939 23 C 7.120600 9.306119 5.075253 2.592240 8.076966 24 C 6.322809 8.443348 4.239662 3.510427 7.268932 25 C 5.505169 7.654979 2.859197 4.832920 6.588012 26 C 3.981131 4.234760 4.400976 11.266318 4.560950 27 C 4.310700 4.238885 5.161881 11.411917 4.605268 28 C 5.380739 4.773409 6.516094 12.720359 5.426662 29 C 6.085472 5.273310 7.189837 13.820891 6.132732 30 C 5.858512 5.267605 6.667934 13.709771 6.100463 31 C 4.877325 4.771271 5.337019 12.498050 5.367386 32 H 2.100618 2.150801 6.324575 9.537682 1.081566 33 H 3.230815 2.150107 6.116802 12.193684 3.146959 34 H 3.210941 4.935949 1.886860 8.092034 4.309539 35 H 5.077137 6.090304 3.318329 10.926444 6.116834 36 H 6.870136 8.923984 3.348938 7.718080 8.182212 37 H 6.831704 9.063496 4.065618 5.635737 8.044938 38 H 8.006576 10.248896 5.828318 3.486943 9.044368 39 H 6.596184 8.582910 4.882203 3.493157 7.409914 40 H 5.123104 7.142040 2.513087 5.649361 6.169901 41 H 4.087505 4.282781 4.906996 10.593703 4.380620 42 H 7.023886 5.980822 8.265772 14.818050 6.942933 43 H 6.665423 5.972446 7.430442 14.630023 6.891892 44 H 3.258446 3.978769 4.085646 10.931365 4.127903 45 H 2.513725 4.198788 2.779843 9.178340 3.753328 46 H 5.612255 6.838132 2.972881 9.604875 6.581111 47 H 6.626837 7.828993 3.484128 10.560669 7.686629 48 H 6.039138 6.794224 4.167406 11.291219 6.881914 11 12 13 14 15 11 C 0.000000 12 C 2.518428 0.000000 13 C 3.314502 1.555190 0.000000 14 C 4.741655 2.548251 1.564136 0.000000 15 C 5.797857 3.915625 2.553654 1.532970 0.000000 16 C 5.425827 2.972948 2.511581 1.502697 2.482910 17 C 7.199959 4.770008 4.794688 3.916313 4.691254 18 C 6.642844 4.366876 4.239764 3.665295 4.352304 19 C 10.290363 8.916167 8.864334 8.894613 9.245059 20 C 7.339600 5.334401 5.239149 4.920582 5.475443 21 C 8.322993 6.360157 6.476149 6.133092 6.773607 22 C 9.190162 7.435430 7.536940 7.327982 7.884276 23 C 9.180681 7.630844 7.568291 7.519609 7.918480 24 C 8.298781 6.802623 6.545245 6.575708 6.849257 25 C 7.334654 5.612880 5.296562 5.215745 5.540346 26 C 3.180312 2.502566 1.520178 2.534077 2.987361 27 C 3.523098 3.553879 2.529475 3.635638 3.685796 28 C 4.158022 4.687125 3.804503 4.786960 4.688594 29 C 4.491671 5.046387 4.346558 5.134226 5.115901 30 C 4.223670 4.368825 3.844253 4.420257 4.633646 31 C 3.577879 3.096908 2.556777 3.111292 3.592129 32 H 3.131329 4.452051 5.160946 6.593399 7.558543 33 H 1.080520 2.851926 3.509955 4.801752 5.798042 34 H 4.316604 2.649805 1.919467 2.486992 3.090829 35 H 4.870782 2.738830 2.170310 1.093094 2.157077 36 H 8.125743 5.725600 5.854222 4.954787 5.695517 37 H 8.571536 6.506093 6.767527 6.301325 7.058843 38 H 10.027121 8.291055 8.497267 8.261658 8.869093 39 H 8.545179 7.268667 6.891600 7.051989 7.185238 40 H 6.789966 5.142804 4.589412 4.589272 4.755701 41 H 3.808329 3.794575 2.723043 3.882983 3.851332 42 H 5.315951 6.091139 5.430914 6.188258 6.086865 43 H 4.902145 5.053617 4.694375 5.091737 5.340689 44 H 2.743558 1.090360 2.194218 2.818184 4.223922 45 H 3.313175 1.090756 2.182417 2.752951 4.194509 46 H 5.970985 4.219772 2.774407 2.166226 1.092285 47 H 6.764260 4.714978 3.508378 2.172626 1.092923 48 H 5.745868 4.225093 2.811740 2.171628 1.093199 16 17 18 19 20 16 C 0.000000 17 C 2.433779 0.000000 18 C 2.227985 1.371339 0.000000 19 C 7.726631 6.609411 5.692823 0.000000 20 C 3.590954 2.535582 1.467105 4.225824 0.000000 21 C 4.717188 3.032266 2.500947 3.716530 1.403301 22 C 5.972105 4.410019 3.771938 2.450897 2.424045 23 C 6.314456 5.204967 4.263750 1.429083 2.796742 24 C 5.532557 4.942488 3.760339 2.451445 2.424716 25 C 4.149038 3.760186 2.482314 3.717266 1.403159 26 C 3.853769 6.227952 5.725147 10.213259 6.715273 27 C 4.871376 7.222046 6.522609 10.426299 7.315219 28 C 6.131437 8.523018 7.881312 11.757673 8.699127 29 C 6.578670 8.985203 8.530646 12.818057 9.502215 30 C 5.866450 8.212061 7.942474 12.653866 9.054726 31 C 4.515856 6.841366 6.584355 11.419636 7.724150 32 H 6.749558 7.924679 7.024084 8.787359 7.095012 33 H 5.695597 7.613393 7.187051 11.204793 8.032874 34 H 2.422037 4.141809 3.119839 7.027558 3.716318 35 H 2.120127 4.269666 4.331090 9.781870 5.693877 36 H 3.493580 1.081044 2.214756 6.609110 2.941046 37 H 4.824646 2.747598 2.728180 4.584095 2.163430 38 H 6.862795 5.078015 4.648681 2.672204 3.409154 39 H 6.175706 5.881994 4.631659 2.673878 3.409827 40 H 3.767790 4.026870 2.682055 4.593395 2.153349 41 H 4.892255 7.116750 6.241833 9.651457 6.844756 42 H 7.646436 10.056426 9.610140 13.832374 10.574210 43 H 6.511322 8.776393 8.648084 13.555811 9.836734 44 H 3.388562 5.130365 4.997056 9.838793 6.105921 45 H 2.578601 3.914468 3.530244 8.087794 4.461095 46 H 2.758173 4.799637 4.179312 8.541142 5.066915 47 H 2.705776 4.529258 4.427494 9.451236 5.608972 48 H 3.436604 5.726134 5.403602 10.207721 6.514496 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411116 1.403101 0.000000 24 C 2.793889 2.431692 1.402099 0.000000 25 C 2.419206 2.793363 2.410666 1.386595 0.000000 26 C 7.980095 9.011930 8.959621 7.857777 6.657303 27 C 8.635380 9.528926 9.275137 8.062120 6.993544 28 C 10.021697 10.913171 10.633295 9.398782 8.357263 29 C 10.790692 11.783607 11.630014 10.448538 9.323164 30 C 10.281069 11.377626 11.387905 10.298730 9.079830 31 C 8.926249 10.049434 10.122905 9.085522 7.831724 32 H 7.855104 8.285670 8.006992 7.255501 6.769177 33 H 9.049082 10.001280 10.044762 9.140596 8.094920 34 H 5.035227 5.925597 5.774939 4.671927 3.484377 35 H 6.795620 8.062486 8.383792 7.526758 6.153574 36 H 2.939258 4.260209 5.276642 5.288381 4.288827 37 H 1.085451 2.135542 3.390944 3.879099 3.407072 38 H 2.149748 1.085121 2.159749 3.413454 3.878439 39 H 3.879103 3.413874 2.159151 1.085235 2.150548 40 H 3.400699 3.877973 3.395625 2.144801 1.084645 41 H 8.179946 8.956913 8.571994 7.308881 6.344525 42 H 11.868914 12.849282 12.665834 11.464246 10.362514 43 H 11.018395 12.168038 12.260746 11.216043 9.963276 44 H 7.055268 8.209015 8.524510 7.761437 6.533152 45 H 5.379671 6.476843 6.783589 6.084206 4.904050 46 H 6.430104 7.411966 7.277293 6.113181 4.884187 47 H 6.820620 7.972876 8.109065 7.130137 5.816787 48 H 7.827841 8.923073 8.905436 7.783767 6.505693 26 27 28 29 30 26 C 0.000000 27 C 1.394850 0.000000 28 C 2.409420 1.387612 0.000000 29 C 2.826968 2.431467 1.388118 0.000000 30 C 2.445085 2.789463 2.386043 1.391753 0.000000 31 C 1.396462 2.382738 2.727175 2.397327 1.386538 32 H 5.532212 5.435656 6.224818 7.022566 7.099757 33 H 3.002756 3.444046 3.811666 3.824161 3.422444 34 H 3.192157 3.613010 4.999906 5.878886 5.631794 35 H 2.767615 4.058837 5.020961 5.070811 4.105627 36 H 7.283521 8.298364 9.595243 10.028581 9.211726 37 H 8.285387 9.082755 10.456761 11.112099 10.477643 38 H 9.988743 10.548979 11.934658 12.776947 12.326981 39 H 8.081985 8.099981 9.380188 10.522150 10.515135 40 H 5.845185 6.069310 7.410242 8.421964 8.267014 41 H 2.147281 1.082996 2.149455 3.407587 3.872367 42 H 3.911472 3.408180 2.149910 1.084714 2.165462 43 H 3.413314 3.873864 3.384194 2.165454 1.084920 44 H 2.734455 3.966956 4.896070 4.949959 4.026427 45 H 3.452685 4.463631 5.682028 6.106113 5.412793 46 H 3.313873 3.677397 4.769695 5.463022 5.222853 47 H 3.996100 4.746786 5.669936 5.977971 5.397604 48 H 2.644582 3.205024 3.955867 4.253401 3.839542 31 32 33 34 35 31 C 0.000000 32 H 6.405831 0.000000 33 H 2.981077 4.162870 0.000000 34 H 4.427262 4.938186 4.889511 0.000000 35 H 2.822263 7.095828 4.728436 3.485094 0.000000 36 H 7.842523 8.731554 8.547325 5.180801 5.216520 37 H 9.098546 8.317048 9.235789 5.561650 6.811151 38 H 10.983677 9.035198 10.844998 6.946153 8.934410 39 H 9.381059 7.306775 9.408495 4.973477 8.064445 40 H 7.077497 6.420697 7.505340 2.722971 5.608750 41 H 3.371162 5.062784 4.013773 3.177462 4.543765 42 H 3.391939 7.784404 4.586523 6.934398 6.080788 43 H 2.137959 7.911059 3.970320 6.552278 4.573403 44 H 2.797623 5.164209 2.707790 3.633581 2.563064 45 H 4.096698 4.601794 3.801839 2.543206 3.038989 46 H 4.227946 7.320676 6.127191 2.670233 3.062828 47 H 4.398987 8.533711 6.730344 3.906190 2.515094 48 H 3.032121 7.773250 5.582579 3.754270 2.481807 36 37 38 39 40 36 H 0.000000 37 H 2.325789 0.000000 38 H 4.726507 2.462956 0.000000 39 H 6.302038 4.964276 4.307912 0.000000 40 H 4.755923 4.302825 4.963065 2.477601 0.000000 41 H 8.192071 8.738147 9.997382 7.245438 5.379608 42 H 11.096459 12.196594 13.847319 11.495348 9.441503 43 H 9.728088 11.132162 13.087167 11.483994 9.190059 44 H 6.020200 7.060729 9.012073 8.283134 6.103356 45 H 4.814535 5.471770 7.288511 6.665955 4.612719 46 H 5.814267 6.872682 8.442246 6.335016 3.992833 47 H 5.426926 7.016894 8.911538 7.538661 5.139126 48 H 6.729777 8.117536 9.918978 8.040584 5.655012 41 42 43 44 45 41 H 0.000000 42 H 4.293267 0.000000 43 H 4.956839 2.523710 0.000000 44 H 4.453319 5.945847 4.508344 0.000000 45 H 4.537484 7.161375 6.067061 1.772409 0.000000 46 H 3.533319 6.425651 6.052651 4.763013 4.418575 47 H 4.930398 6.900011 5.969604 4.912241 4.852486 48 H 3.580418 5.158818 4.531892 4.403776 4.741828 46 47 48 46 H 0.000000 47 H 1.776433 0.000000 48 H 1.773942 1.773418 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322049 0.0736431 0.0659795 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.8438482735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3132.7895213708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.018945 -0.000683 -0.001744 Rot= 1.000000 -0.000168 -0.000276 0.000562 Ang= -0.07 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 3.77D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1090 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2233 197. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25342750 A.U. after 10 cycles NFock= 10 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 -0.000270480 0.000622048 -0.000164535 2 9 -0.000421553 0.000458891 0.000263932 3 9 -0.001024342 0.000278486 0.000484222 4 8 -0.001686071 0.000330526 0.000183015 5 7 -0.000008666 -0.000998182 0.001049635 6 7 -0.000333620 -0.000885857 0.000580657 7 7 -0.000986148 -0.000002706 -0.000483659 8 7 -0.000244368 0.000648635 0.000378652 9 7 -0.000355974 0.000317687 -0.000408932 10 6 -0.001566610 0.000137179 -0.000917026 11 6 0.001864182 0.001093977 0.000184652 12 6 0.001142552 -0.000092524 -0.000265172 13 6 0.000494774 -0.000093515 0.000252616 14 6 0.000475663 -0.000045738 0.000273916 15 6 -0.000042353 -0.000178466 0.000205415 16 6 0.000280488 -0.000373378 -0.000438785 17 6 -0.000005811 -0.000183676 -0.000134799 18 6 0.000348896 -0.000055071 -0.000062267 19 6 0.000600923 -0.000592909 0.000801890 20 6 0.000237904 -0.000024171 0.000057843 21 6 0.000399604 -0.000282767 -0.000597462 22 6 0.000206063 -0.000025443 -0.000777951 23 6 0.000148007 0.000028375 0.000052918 24 6 -0.000790928 0.000289650 0.000506743 25 6 -0.000461574 0.000147745 0.000209425 26 6 0.000066222 -0.000077284 -0.000413661 27 6 -0.000159273 0.000028571 0.000229631 28 6 0.001027590 -0.000176941 -0.000597917 29 6 0.000037755 -0.000098667 0.000023535 30 6 0.000042647 -0.000074244 0.000133776 31 6 0.000449863 0.000090859 -0.000205534 32 1 -0.000181443 -0.000019274 -0.000093263 33 1 0.000133399 0.000014184 -0.000301272 34 1 0.000832012 -0.000300606 -0.000518027 35 1 -0.000115138 0.000121724 -0.000027352 36 1 0.000091057 -0.000071084 -0.000086311 37 1 -0.000122262 0.000171109 -0.000102365 38 1 0.000274902 -0.000114539 0.000047141 39 1 0.000055960 -0.000009403 0.000248867 40 1 -0.000221765 0.000205221 -0.000103099 41 1 -0.000005339 0.000117222 0.000154753 42 1 0.000136754 -0.000061356 0.000068276 43 1 -0.000105877 -0.000004135 0.000087914 44 1 -0.000315269 0.000256118 -0.000458358 45 1 0.000002896 -0.000315549 0.000497682 46 1 0.000126452 0.000151988 0.000029213 47 1 -0.000085509 -0.000256021 0.000018856 48 1 0.000033808 -0.000096692 0.000132572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864182 RMS 0.000456273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001981492 RMS 0.000356985 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= -4.27D-05 DEPred=-1.38D-04 R= 3.11D-01 Trust test= 3.11D-01 RLast= 1.62D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00244 0.00331 0.00521 0.00660 0.00842 Eigenvalues --- 0.01160 0.01203 0.01284 0.01517 0.01662 Eigenvalues --- 0.01698 0.01707 0.01762 0.01802 0.01895 Eigenvalues --- 0.02016 0.02066 0.02079 0.02127 0.02135 Eigenvalues --- 0.02168 0.02170 0.02178 0.02184 0.02199 Eigenvalues --- 0.02204 0.02211 0.02217 0.02227 0.02231 Eigenvalues --- 0.02243 0.02247 0.02273 0.02359 0.02425 Eigenvalues --- 0.02465 0.02522 0.02563 0.04347 0.04571 Eigenvalues --- 0.04944 0.05402 0.05559 0.05608 0.05626 Eigenvalues --- 0.05909 0.06625 0.07360 0.09431 0.12478 Eigenvalues --- 0.15462 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16058 0.16305 0.16445 Eigenvalues --- 0.17486 0.19128 0.20702 0.21851 0.22022 Eigenvalues --- 0.22374 0.22727 0.23245 0.23497 0.23719 Eigenvalues --- 0.23739 0.24344 0.24625 0.24903 0.24987 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25146 Eigenvalues --- 0.26403 0.27306 0.28941 0.29176 0.29703 Eigenvalues --- 0.30634 0.31546 0.33323 0.34293 0.34440 Eigenvalues --- 0.34451 0.34580 0.34703 0.34836 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35424 0.35441 Eigenvalues --- 0.35634 0.35849 0.35889 0.35955 0.36094 Eigenvalues --- 0.37424 0.40219 0.41140 0.41604 0.42324 Eigenvalues --- 0.42936 0.42992 0.44647 0.45346 0.46172 Eigenvalues --- 0.46567 0.46714 0.46825 0.46857 0.47535 Eigenvalues --- 0.47747 0.47893 0.48197 0.49455 0.51902 Eigenvalues --- 0.52209 0.53413 0.54251 0.56055 0.59638 Eigenvalues --- 0.63364 0.64333 1.26135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.81195089D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28707 0.23442 0.18603 0.29247 Iteration 1 RMS(Cart)= 0.04033320 RMS(Int)= 0.00013350 Iteration 2 RMS(Cart)= 0.00043839 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28275 0.00001 0.00192 0.00000 0.00192 3.28467 R2 3.24161 0.00027 0.00093 0.00000 0.00093 3.24254 R3 2.56312 0.00060 0.00137 0.00000 0.00137 2.56449 R4 2.54228 -0.00116 -0.00347 0.00000 -0.00347 2.53880 R5 2.65355 -0.00078 -0.00306 0.00000 -0.00306 2.65048 R6 1.84782 -0.00048 -0.00278 0.00000 -0.00278 1.84504 R7 2.55019 -0.00095 -0.00041 0.00000 -0.00041 2.54978 R8 2.54196 0.00110 0.00239 0.00000 0.00239 2.54435 R9 2.72538 -0.00126 -0.00352 0.00000 -0.00352 2.72186 R10 2.49699 -0.00009 -0.00027 0.00000 -0.00027 2.49671 R11 2.56700 -0.00017 -0.00043 0.00000 -0.00043 2.56657 R12 2.49737 -0.00198 -0.00297 0.00000 -0.00297 2.49440 R13 2.46347 -0.00035 -0.00113 0.00000 -0.00113 2.46234 R14 2.60096 -0.00046 -0.00062 0.00000 -0.00062 2.60034 R15 2.19806 -0.00062 -0.00047 0.00000 -0.00047 2.19759 R16 2.04386 -0.00020 -0.00029 0.00000 -0.00029 2.04358 R17 2.04189 0.00015 0.00040 0.00000 0.00040 2.04228 R18 2.93888 -0.00078 -0.00027 0.00000 -0.00027 2.93862 R19 2.06048 0.00051 0.00088 0.00000 0.00088 2.06136 R20 2.06123 0.00056 0.00086 0.00000 0.00086 2.06209 R21 2.95579 -0.00068 -0.00098 0.00000 -0.00098 2.95481 R22 2.87272 -0.00007 0.00032 0.00000 0.00032 2.87304 R23 2.89689 0.00006 -0.00014 0.00000 -0.00014 2.89675 R24 2.83969 -0.00077 -0.00127 0.00000 -0.00127 2.83841 R25 2.06565 0.00017 0.00067 0.00000 0.00067 2.06631 R26 2.06412 0.00002 -0.00020 0.00000 -0.00020 2.06392 R27 2.06532 0.00022 0.00032 0.00000 0.00032 2.06565 R28 2.06585 -0.00016 -0.00001 0.00000 -0.00001 2.06583 R29 2.59146 0.00007 0.00007 0.00000 0.00007 2.59153 R30 2.04288 -0.00010 -0.00017 0.00000 -0.00017 2.04270 R31 2.77243 -0.00010 -0.00024 0.00000 -0.00024 2.77219 R32 2.70058 0.00052 0.00078 0.00000 0.00078 2.70135 R33 2.65185 -0.00066 -0.00104 0.00000 -0.00104 2.65082 R34 2.65159 -0.00087 -0.00110 0.00000 -0.00110 2.65048 R35 2.61885 0.00017 -0.00016 0.00000 -0.00016 2.61869 R36 2.05121 0.00013 0.00041 0.00000 0.00041 2.05161 R37 2.65148 -0.00064 -0.00071 0.00000 -0.00071 2.65077 R38 2.05058 0.00001 0.00018 0.00000 0.00018 2.05076 R39 2.64958 -0.00048 -0.00067 0.00000 -0.00067 2.64892 R40 2.62029 0.00026 -0.00007 0.00000 -0.00007 2.62021 R41 2.05080 -0.00004 0.00012 0.00000 0.00012 2.05091 R42 2.04968 0.00007 0.00014 0.00000 0.00014 2.04982 R43 2.63588 -0.00034 -0.00023 0.00000 -0.00023 2.63566 R44 2.63893 0.00008 -0.00012 0.00000 -0.00012 2.63881 R45 2.62221 -0.00003 0.00038 0.00000 0.00038 2.62259 R46 2.04657 -0.00000 -0.00003 0.00000 -0.00003 2.04654 R47 2.62316 -0.00017 0.00030 0.00000 0.00030 2.62347 R48 2.63003 0.00014 -0.00005 0.00000 -0.00005 2.62998 R49 2.04981 -0.00007 -0.00002 0.00000 -0.00002 2.04980 R50 2.62018 -0.00019 -0.00027 0.00000 -0.00027 2.61991 R51 2.05020 0.00004 0.00011 0.00000 0.00011 2.05031 A1 1.56459 -0.00036 -0.00095 0.00000 -0.00095 1.56364 A2 1.84987 0.00165 0.00499 0.00000 0.00499 1.85486 A3 1.91491 0.00047 -0.00021 0.00000 -0.00021 1.91470 A4 2.10820 -0.00048 -0.00322 0.00000 -0.00322 2.10498 A5 2.25525 0.00001 0.00286 0.00000 0.00287 2.25811 A6 1.78698 -0.00127 -0.00103 0.00000 -0.00103 1.78594 A7 1.78507 -0.00056 -0.00004 0.00000 -0.00004 1.78503 A8 1.96255 0.00013 0.00018 0.00000 0.00018 1.96273 A9 2.01013 0.00125 0.00117 0.00000 0.00117 2.01130 A10 2.12198 -0.00063 -0.00039 0.00000 -0.00039 2.12159 A11 2.15105 -0.00062 -0.00078 0.00000 -0.00078 2.15026 A12 1.92763 0.00011 0.00010 0.00000 0.00010 1.92773 A13 2.14323 0.00015 -0.00002 0.00000 -0.00002 2.14321 A14 2.21228 -0.00026 -0.00005 0.00000 -0.00005 2.21223 A15 1.94253 0.00025 -0.00122 0.00000 -0.00122 1.94131 A16 1.90654 0.00003 0.00305 0.00000 0.00305 1.90959 A17 1.86288 -0.00010 -0.00156 0.00000 -0.00156 1.86132 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0.00077 1.89912 A37 1.89409 0.00001 -0.00095 0.00000 -0.00095 1.89314 A38 1.89246 -0.00006 0.00076 0.00000 0.00076 1.89322 A39 1.98057 0.00024 0.00039 0.00000 0.00040 1.98097 A40 2.15102 -0.00017 -0.00183 0.00000 -0.00182 2.14920 A41 2.15154 -0.00007 0.00146 0.00000 0.00147 2.15301 A42 1.92617 0.00016 0.00021 0.00000 0.00021 1.92638 A43 2.10951 -0.00001 0.00123 0.00000 0.00123 2.11074 A44 2.24715 -0.00015 -0.00146 0.00000 -0.00146 2.24569 A45 1.99076 -0.00017 0.00019 0.00000 0.00019 1.99095 A46 2.08367 -0.00011 -0.00048 0.00000 -0.00048 2.08319 A47 2.20870 0.00028 0.00028 0.00000 0.00028 2.20898 A48 2.11536 0.00030 0.00099 0.00000 0.00099 2.11634 A49 2.08937 -0.00006 -0.00025 0.00000 -0.00025 2.08912 A50 2.07846 -0.00024 -0.00074 0.00000 -0.00074 2.07772 A51 2.10675 0.00017 0.00042 0.00000 0.00042 2.10717 A52 2.09810 -0.00027 -0.00131 0.00000 -0.00131 2.09679 A53 2.07817 0.00009 0.00086 0.00000 0.00086 2.07903 A54 2.08840 0.00029 0.00113 0.00000 0.00113 2.08954 A55 2.10193 0.00016 0.00125 0.00000 0.00125 2.10319 A56 2.09280 -0.00045 -0.00239 0.00000 -0.00239 2.09042 A57 2.09174 0.00024 0.00082 0.00000 0.00082 2.09256 A58 2.09373 0.00042 0.00153 0.00000 0.00153 2.09526 A59 2.09770 -0.00066 -0.00235 0.00000 -0.00235 2.09536 A60 2.08806 0.00045 0.00177 0.00000 0.00177 2.08983 A61 2.09315 -0.00048 -0.00240 0.00000 -0.00240 2.09075 A62 2.10197 0.00003 0.00063 0.00000 0.00063 2.10260 A63 2.10694 -0.00002 -0.00025 0.00000 -0.00025 2.10669 A64 2.08293 -0.00030 -0.00181 0.00000 -0.00181 2.08112 A65 2.09328 0.00032 0.00207 0.00000 0.00207 2.09535 A66 2.10020 -0.00051 -0.00079 0.00000 -0.00079 2.09941 A67 2.13658 0.00032 0.00009 0.00000 0.00009 2.13668 A68 2.04582 0.00019 0.00056 0.00000 0.00057 2.04638 A69 2.09401 0.00001 0.00041 0.00000 0.00041 2.09442 A70 2.08742 -0.00013 -0.00137 0.00000 -0.00136 2.08605 A71 2.10172 0.00013 0.00093 0.00000 0.00093 2.10265 A72 2.07131 0.00018 0.00144 0.00000 0.00144 2.07276 A73 2.07697 -0.00009 -0.00007 0.00000 -0.00007 2.07690 A74 2.13490 -0.00009 -0.00138 0.00000 -0.00138 2.13353 A75 2.06401 0.00006 0.00102 0.00000 0.00102 2.06502 A76 2.09936 -0.00018 -0.00203 0.00000 -0.00203 2.09733 A77 2.11982 0.00012 0.00101 0.00000 0.00101 2.12083 A78 2.08187 0.00002 -0.00007 0.00000 -0.00007 2.08180 A79 2.11952 0.00013 0.00116 0.00000 0.00116 2.12068 A80 2.08179 -0.00014 -0.00109 0.00000 -0.00109 2.08070 A81 2.08327 0.00030 0.00083 0.00000 0.00083 2.08410 A82 2.05411 -0.00011 -0.00029 0.00000 -0.00029 2.05383 A83 2.14575 -0.00019 -0.00054 0.00000 -0.00054 2.14521 A84 3.13910 0.00012 0.00055 0.00000 0.00055 3.13965 A85 3.14577 -0.00015 -0.00142 0.00000 -0.00142 3.14435 D1 0.00543 -0.00028 -0.00394 0.00000 -0.00394 0.00148 D2 3.13699 -0.00001 0.00486 0.00000 0.00487 -3.14133 D3 0.00415 0.00023 0.00259 0.00000 0.00259 0.00675 D4 -3.11121 0.00012 0.00336 0.00000 0.00336 -3.10785 D5 1.25574 -0.00009 -0.02955 0.00000 -0.02955 1.22619 D6 -0.85873 0.00051 -0.02969 0.00000 -0.02969 -0.88841 D7 -2.96360 -0.00016 -0.03002 0.00000 -0.03002 -2.99362 D8 0.00942 0.00005 0.00130 0.00000 0.00130 0.01072 D9 3.05487 0.00005 -0.00391 0.00000 -0.00392 3.05095 D10 -0.01184 -0.00005 -0.00132 0.00000 -0.00131 -0.01315 D11 3.14026 -0.00014 -0.00502 0.00000 -0.00502 3.13524 D12 -3.04679 -0.00002 0.00497 0.00000 0.00496 -3.04183 D13 0.10530 -0.00011 0.00126 0.00000 0.00126 0.10656 D14 -1.57518 -0.00001 -0.00619 0.00000 -0.00619 -1.58137 D15 2.56599 0.00009 -0.00491 0.00000 -0.00491 2.56108 D16 0.51765 -0.00009 -0.00680 0.00000 -0.00680 0.51085 D17 1.44951 0.00001 -0.01284 0.00000 -0.01284 1.43667 D18 -0.69250 0.00011 -0.01156 0.00000 -0.01156 -0.70407 D19 -2.74084 -0.00007 -0.01346 0.00000 -0.01346 -2.75430 D20 -0.00431 -0.00005 -0.00094 0.00000 -0.00094 -0.00524 D21 3.12892 -0.00000 -0.00059 0.00000 -0.00059 3.12833 D22 -0.00246 0.00002 0.00018 0.00000 0.00018 -0.00227 D23 -3.13553 -0.00003 -0.00017 0.00000 -0.00017 -3.13569 D24 0.00843 0.00001 0.00068 0.00000 0.00068 0.00911 D25 3.13901 0.00011 0.00456 0.00000 0.00456 -3.13962 D26 -0.01352 0.00025 0.00415 0.00000 0.00415 -0.00937 D27 3.13811 -0.00002 -0.00466 0.00000 -0.00466 3.13344 D28 0.01704 -0.00007 -0.00211 0.00000 -0.00211 0.01493 D29 -3.13555 -0.00011 -0.00277 0.00000 -0.00277 -3.13832 D30 0.92768 -0.00008 -0.01551 0.00000 -0.01551 0.91217 D31 3.05420 -0.00042 -0.01749 0.00000 -0.01749 3.03672 D32 -1.11796 0.00017 -0.01510 0.00000 -0.01510 -1.13307 D33 3.05341 -0.00003 -0.01387 0.00000 -0.01387 3.03954 D34 -1.10325 -0.00037 -0.01585 0.00000 -0.01585 -1.11910 D35 1.00777 0.00021 -0.01347 0.00000 -0.01347 0.99430 D36 -1.13216 -0.00002 -0.01337 0.00000 -0.01337 -1.14553 D37 0.99437 -0.00036 -0.01535 0.00000 -0.01535 0.97902 D38 3.10539 0.00022 -0.01297 0.00000 -0.01297 3.09242 D39 -1.05846 0.00054 0.02855 0.00000 0.02855 -1.02990 D40 1.06515 0.00055 0.02581 0.00000 0.02580 1.09095 D41 3.13047 0.00019 0.02541 0.00000 0.02541 -3.12730 D42 3.10688 0.00042 0.02764 0.00000 0.02764 3.13451 D43 -1.05271 0.00042 0.02489 0.00000 0.02489 -1.02782 D44 1.01262 0.00007 0.02450 0.00000 0.02450 1.03712 D45 1.01244 0.00044 0.02702 0.00000 0.02702 1.03945 D46 3.13604 0.00045 0.02427 0.00000 0.02427 -3.12288 D47 -1.08182 0.00010 0.02388 0.00000 0.02388 -1.05794 D48 -0.04491 -0.00003 -0.00114 0.00000 -0.00114 -0.04606 D49 3.13450 0.00014 0.00280 0.00000 0.00280 3.13730 D50 2.02980 0.00033 0.00019 0.00000 0.00019 2.03000 D51 -1.07397 0.00050 0.00414 0.00000 0.00414 -1.06983 D52 -2.15231 -0.00002 0.00168 0.00000 0.00168 -2.15063 D53 1.02711 0.00015 0.00562 0.00000 0.00562 1.03273 D54 1.01182 -0.00040 -0.00763 0.00000 -0.00763 1.00419 D55 3.10938 -0.00041 -0.00698 0.00000 -0.00698 3.10240 D56 -1.07938 -0.00028 -0.00491 0.00000 -0.00491 -1.08429 D57 -1.11377 0.00013 -0.00253 0.00000 -0.00253 -1.11630 D58 0.98379 0.00012 -0.00188 0.00000 -0.00188 0.98191 D59 3.07822 0.00025 0.00018 0.00000 0.00018 3.07840 D60 3.09469 0.00003 -0.00494 0.00000 -0.00494 3.08975 D61 -1.09093 0.00002 -0.00429 0.00000 -0.00429 -1.09522 D62 1.00350 0.00015 -0.00223 0.00000 -0.00223 1.00127 D63 2.35363 -0.00015 -0.00367 0.00000 -0.00367 2.34996 D64 -0.79897 0.00015 0.00599 0.00000 0.00600 -0.79297 D65 -1.79218 -0.00009 -0.00728 0.00000 -0.00728 -1.79946 D66 1.33841 0.00021 0.00238 0.00000 0.00238 1.34079 D67 0.29129 0.00007 -0.00384 0.00000 -0.00384 0.28745 D68 -2.86130 0.00037 0.00582 0.00000 0.00582 -2.85548 D69 -0.01260 -0.00014 -0.00089 0.00000 -0.00089 -0.01349 D70 3.14092 -0.00010 -0.00017 0.00000 -0.00017 3.14075 D71 3.10012 -0.00002 -0.00168 0.00000 -0.00168 3.09844 D72 -0.02955 0.00002 -0.00095 0.00000 -0.00095 -0.03050 D73 2.85111 0.00004 -0.00113 0.00000 -0.00113 2.84998 D74 -0.28849 0.00004 -0.00171 0.00000 -0.00171 -0.29020 D75 -0.30297 0.00000 -0.00189 0.00000 -0.00189 -0.30486 D76 2.84061 -0.00001 -0.00247 0.00000 -0.00247 2.83814 D77 3.13202 -0.00002 -0.00159 0.00000 -0.00159 3.13043 D78 -0.02938 -0.00005 -0.00336 0.00000 -0.00336 -0.03273 D79 -0.01155 -0.00001 -0.00101 0.00000 -0.00101 -0.01256 D80 3.11024 -0.00005 -0.00278 0.00000 -0.00278 3.10746 D81 -3.13554 0.00002 0.00162 0.00000 0.00162 -3.13392 D82 -0.00229 0.00005 0.00252 0.00000 0.00252 0.00023 D83 0.00800 0.00002 0.00105 0.00000 0.00105 0.00905 D84 3.14125 0.00004 0.00195 0.00000 0.00195 -3.13999 D85 0.00708 -0.00001 0.00002 0.00000 0.00002 0.00710 D86 3.13855 -0.00002 -0.00044 0.00000 -0.00044 3.13811 D87 -3.11494 0.00003 0.00180 0.00000 0.00180 -3.11314 D88 0.01653 0.00002 0.00134 0.00000 0.00134 0.01787 D89 3.13921 0.00002 0.00098 0.00000 0.00098 3.14019 D90 0.00104 0.00002 0.00095 0.00000 0.00095 0.00200 D91 0.00768 0.00002 0.00141 0.00000 0.00141 0.00909 D92 -3.13048 0.00003 0.00139 0.00000 0.00139 -3.12910 D93 3.14048 -0.00001 -0.00094 0.00000 -0.00094 3.13955 D94 0.00258 -0.00003 -0.00159 0.00000 -0.00159 0.00099 D95 -0.00454 -0.00001 -0.00091 0.00000 -0.00091 -0.00545 D96 3.14074 -0.00003 -0.00156 0.00000 -0.00156 3.13918 D97 -0.00005 -0.00000 -0.00010 0.00000 -0.00010 -0.00015 D98 -3.13325 -0.00003 -0.00099 0.00000 -0.00098 -3.13423 D99 3.13783 0.00002 0.00055 0.00000 0.00055 3.13838 D100 0.00464 -0.00001 -0.00034 0.00000 -0.00034 0.00430 D101 -3.10213 0.00003 0.00165 0.00000 0.00166 -3.10048 D102 0.03115 0.00002 -0.00106 0.00000 -0.00106 0.03010 D103 0.00356 -0.00013 -0.00210 0.00000 -0.00209 0.00147 D104 3.13685 -0.00014 -0.00481 0.00000 -0.00481 3.13204 D105 -0.03069 0.00008 -0.00202 0.00000 -0.00202 -0.03271 D106 3.10025 -0.00005 -0.00220 0.00000 -0.00220 3.09805 D107 -3.13558 0.00026 0.00183 0.00000 0.00183 -3.13374 D108 -0.00464 0.00013 0.00166 0.00000 0.00166 -0.00298 D109 3.13879 0.00006 0.00122 0.00000 0.00122 3.14001 D110 -0.00018 0.00004 0.00126 0.00000 0.00126 0.00108 D111 0.00557 0.00007 0.00397 0.00000 0.00397 0.00955 D112 -3.13340 0.00006 0.00401 0.00000 0.00401 -3.12939 D113 -3.14130 0.00004 0.00018 0.00000 0.00018 -3.14112 D114 0.00040 -0.00004 -0.00075 0.00000 -0.00075 -0.00035 D115 -0.00234 0.00005 0.00015 0.00000 0.00015 -0.00219 D116 3.13936 -0.00002 -0.00079 0.00000 -0.00079 3.13858 D117 0.00134 -0.00006 -0.00062 0.00000 -0.00062 0.00072 D118 -3.14063 -0.00009 -0.00039 0.00000 -0.00039 -3.14102 D119 -3.14036 0.00002 0.00032 0.00000 0.00032 -3.14004 D120 0.00085 -0.00001 0.00056 0.00000 0.00056 0.00141 D121 3.13330 -0.00016 -0.00046 0.00000 -0.00046 3.13284 D122 0.00220 -0.00004 -0.00030 0.00000 -0.00030 0.00190 D123 -0.00792 -0.00013 -0.00069 0.00000 -0.00069 -0.00861 D124 -3.13902 -0.00001 -0.00053 0.00000 -0.00053 -3.13955 Item Value Threshold Converged? Maximum Force 0.001981 0.000002 NO RMS Force 0.000357 0.000001 NO Maximum Displacement 0.193147 0.000006 NO RMS Displacement 0.040414 0.000004 NO Predicted change in Energy=-8.775675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001692 7.952536 6.684284 2 9 0 -2.046267 10.780767 2.829468 3 9 0 2.434475 9.534381 0.029648 4 8 0 1.046603 8.390075 4.470992 5 7 0 1.095542 11.127830 5.111226 6 7 0 2.086839 10.832769 5.977735 7 7 0 2.769483 12.397558 4.492505 8 7 0 -0.525473 7.362176 6.471645 9 7 0 3.817676 4.313499 11.938397 10 6 0 3.064237 11.621330 5.567313 11 6 0 1.522714 12.052256 4.230437 12 6 0 -0.143672 10.394160 5.137154 13 6 0 -0.089139 9.163106 4.188624 14 6 0 -1.389141 8.311303 4.359880 15 6 0 -1.373878 7.092344 3.430539 16 6 0 -1.515835 7.860552 5.787062 17 6 0 -2.206293 7.278076 8.046884 18 6 0 -0.888144 7.033959 7.757811 19 6 0 3.021608 4.779505 11.230245 20 6 0 0.114150 6.463152 8.664241 21 6 0 -0.091691 6.434019 10.051502 22 6 0 0.856669 5.880258 10.896646 23 6 0 2.040038 5.350086 10.361677 24 6 0 2.261592 5.383398 8.977951 25 6 0 1.304076 5.936159 8.141198 26 6 0 0.045032 9.652195 2.755357 27 6 0 1.186147 9.349484 2.012732 28 6 0 1.324309 9.839902 0.721831 29 6 0 0.356777 10.636519 0.124670 30 6 0 -0.787317 10.944701 0.854720 31 6 0 -0.922623 10.451609 2.143382 32 1 0 4.022944 11.641508 6.067243 33 1 0 0.898116 12.437620 3.437122 34 1 0 0.884463 7.972223 5.338386 35 1 0 -2.248067 8.943052 4.117468 36 1 0 -2.745435 7.077358 8.962032 37 1 0 -0.991921 6.865559 10.478155 38 1 0 0.695058 5.862576 11.969616 39 1 0 3.179690 4.974003 8.568855 40 1 0 1.467183 5.958424 7.069045 41 1 0 1.964258 8.739555 2.454745 42 1 0 0.500776 11.004005 -0.885678 43 1 0 -1.576233 11.562402 0.438507 44 1 0 -0.963955 11.058192 4.861304 45 1 0 -0.290212 10.064407 6.166972 46 1 0 -0.489960 6.482698 3.630242 47 1 0 -2.266315 6.479926 3.583360 48 1 0 -1.346550 7.409844 2.384827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.875586 0.000000 3 F 8.737181 5.428583 0.000000 4 O 4.634522 4.239794 4.791781 0.000000 5 N 5.417041 3.898440 5.491289 2.812045 0.000000 6 N 5.889661 5.195850 6.098065 3.052724 1.349284 7 N 7.607140 5.345199 5.312919 4.362190 2.190229 8 N 2.554487 5.221593 7.414789 2.744195 4.319558 9 N 9.346233 12.616813 13.076282 8.947595 10.022743 10 C 7.176571 5.858292 5.951276 3.964061 2.080220 11 C 6.580221 4.039433 4.981730 3.700826 1.346412 12 C 4.064901 3.015750 5.785558 2.424228 1.440346 13 C 4.022035 2.880014 4.878889 1.402576 2.472813 14 C 2.851646 2.978629 5.904818 2.439549 3.830274 15 C 3.738525 3.797086 5.659784 2.936899 5.020747 16 C 1.738171 4.190033 7.180144 2.928911 4.236880 17 C 1.715877 6.286166 9.534344 4.960330 5.860104 18 C 2.542308 6.298285 8.775900 4.047898 5.263004 19 C 8.186209 11.500937 12.182238 7.913555 9.025151 20 C 3.980825 7.573228 9.453706 4.708061 5.945273 21 C 4.702356 8.652881 10.790334 6.021956 6.917204 22 C 6.076617 9.875292 11.572974 6.901035 7.814420 23 C 6.761287 10.145164 11.154135 6.702881 7.863945 24 C 6.289955 9.246247 9.865733 5.552386 7.022089 25 C 4.972726 7.931550 8.945515 4.422488 6.014787 26 C 5.254316 2.377540 3.626680 2.353613 2.971731 27 C 6.427508 3.628240 2.350560 2.642533 3.573707 28 C 7.604425 4.085112 1.343476 4.029309 4.580162 29 C 7.842934 3.620961 2.353840 4.940940 5.064869 30 C 6.916670 2.347650 3.612435 4.792369 4.657954 31 C 5.584594 1.357068 4.071767 3.680427 3.652172 32 H 7.958314 6.932487 6.589064 4.688117 3.122101 33 H 6.772632 3.432753 4.732871 4.180138 2.134748 34 H 4.112667 4.771977 5.746789 0.976351 3.170806 35 H 2.852651 2.253190 6.243888 3.359406 4.115888 36 H 2.453516 7.198084 10.613949 6.022642 6.781456 37 H 4.428787 8.656957 11.315215 6.524242 7.164383 38 H 6.780017 10.735259 12.612318 7.920934 8.655681 39 H 7.115669 9.693797 9.709297 5.745615 7.359923 40 H 4.908704 7.319381 7.954636 3.583252 5.540211 41 H 6.570316 4.515670 2.594986 2.242650 3.676331 42 H 8.881614 4.509941 2.595536 5.985355 6.027598 43 H 7.353421 2.559019 4.512849 5.762279 5.400142 44 H 4.137720 2.318776 6.100510 3.363560 2.075775 45 H 3.475591 3.838729 6.735844 2.732547 2.041025 46 H 4.218577 4.640768 5.552420 2.589590 5.126830 47 H 3.510710 4.371957 6.637469 3.925810 5.936284 48 H 4.638895 3.471374 4.935248 3.322667 5.217326 6 7 8 9 10 6 N 0.000000 7 N 2.262846 0.000000 8 N 4.371858 6.334730 0.000000 9 N 9.001454 11.040472 7.618579 0.000000 10 C 1.321204 1.358168 5.643069 9.724339 0.000000 11 C 2.204186 1.319980 5.587032 11.160997 2.085480 12 C 2.423661 3.593835 3.334601 9.946035 3.461454 13 C 3.274687 4.327325 2.940395 9.941875 4.229353 14 C 4.588865 5.831743 2.471096 10.026330 5.678622 15 C 5.696978 6.814728 3.168742 10.346877 6.691367 16 C 4.674365 6.373716 1.303016 8.880700 5.930329 17 C 5.945436 7.975027 2.305127 7.760206 7.265715 18 C 5.142972 7.266957 1.376038 6.857328 6.439222 19 C 8.068745 10.173270 6.472730 1.162913 8.881508 20 C 5.495668 7.724723 2.454555 5.390474 6.700804 21 C 6.378916 8.640171 3.723576 4.831162 7.548247 22 C 7.087762 9.335260 4.866933 3.508210 8.138492 23 C 7.020039 9.200333 5.075697 2.592404 7.960114 24 C 6.223141 8.341201 4.238497 3.511456 7.154614 25 C 5.410183 7.563733 2.858002 4.834246 6.484152 26 C 3.993300 4.239969 4.402324 11.272211 4.571672 27 C 4.328121 4.236388 5.173097 11.436997 4.617743 28 C 5.402940 4.779971 6.528490 12.750269 5.447892 29 C 6.106554 5.291540 7.196094 13.839167 6.158129 30 C 5.875252 5.291040 6.667300 13.712283 6.123792 31 C 4.889213 4.789232 5.332559 12.493564 5.383921 32 H 2.100136 2.150017 6.258140 9.392140 1.081414 33 H 3.231613 2.148826 6.082357 12.115974 3.145810 34 H 3.168154 4.883893 1.909018 8.096304 4.256737 35 H 5.081637 6.103284 3.317929 10.926707 6.123381 36 H 6.808819 8.871050 3.348341 7.718296 8.119365 37 H 6.743241 8.976590 4.064028 5.637157 7.948971 38 H 7.908383 10.144773 5.828052 3.485880 8.931168 39 H 6.498721 8.479037 4.881587 3.492435 7.294487 40 H 5.033306 7.056698 2.509598 5.651653 6.072420 41 H 4.099759 4.264017 4.922541 10.628489 4.382084 42 H 7.046372 6.001156 8.273228 14.839865 6.970905 43 H 6.680831 6.001469 7.425951 14.624921 6.916797 44 H 3.256467 3.983525 4.055367 10.883020 4.128184 45 H 2.505307 4.196328 2.729510 9.124529 3.746456 46 H 5.574383 6.808307 2.974612 9.606591 6.541415 47 H 6.605318 7.823310 3.485840 10.560066 7.667130 48 H 6.034366 6.801568 4.168755 11.292798 6.878944 11 12 13 14 15 11 C 0.000000 12 C 2.519575 0.000000 13 C 3.308625 1.555049 0.000000 14 C 4.742402 2.548262 1.563618 0.000000 15 C 5.799207 3.915091 2.552118 1.532896 0.000000 16 C 5.406130 2.953706 2.507412 1.502024 2.482639 17 C 7.159857 4.736128 4.787677 3.915264 4.694471 18 C 6.590744 4.325857 4.232113 3.664498 4.354840 19 C 10.204748 8.869560 8.858732 8.895516 9.246888 20 C 7.271915 5.287687 5.230892 4.919662 5.477385 21 C 8.249586 6.311595 6.466936 6.132057 6.776027 22 C 9.109089 7.385644 7.527895 7.326865 7.885889 23 C 9.098285 7.583331 7.561686 7.519949 7.920288 24 C 8.219398 6.756090 6.538332 6.574729 6.849155 25 C 7.262815 5.567227 5.289336 5.214699 5.540623 26 C 3.181146 2.501815 1.520350 2.535614 3.003667 27 C 3.512330 3.552714 2.528951 3.635799 3.695753 28 C 4.152613 4.685857 3.804542 4.789032 4.708119 29 C 4.496781 5.043232 4.345746 5.137301 5.146369 30 C 4.237734 4.365389 3.844015 4.425282 4.671140 31 C 3.591314 3.093984 2.556941 3.116314 3.625613 32 H 3.129492 4.447655 5.155668 6.579971 7.534772 33 H 1.080729 2.855024 3.501695 4.807236 5.808096 34 H 4.275697 2.638813 1.920431 2.498344 3.084505 35 H 4.888629 2.752082 2.171280 1.093446 2.158981 36 H 8.084225 5.692103 5.847365 4.953984 5.699019 37 H 8.500540 6.457309 6.756622 6.299305 7.061601 38 H 9.944448 8.241436 8.488363 8.261249 8.871791 39 H 8.465761 7.224916 6.886237 7.051756 7.185029 40 H 6.722765 5.099295 4.581370 4.586307 4.753539 41 H 3.784446 3.791623 2.720693 3.880493 3.848198 42 H 5.321449 6.087835 5.430050 6.191794 6.119244 43 H 4.921601 5.049188 4.693766 5.097236 5.382808 44 H 2.751305 1.090824 2.192978 2.824466 4.235927 45 H 3.314877 1.091209 2.183263 2.747108 4.182770 46 H 5.952400 4.205977 2.767135 2.164416 1.092181 47 H 6.769513 4.716049 3.507976 2.174019 1.093093 48 H 5.761158 4.234190 2.812240 2.171469 1.093191 16 17 18 19 20 16 C 0.000000 17 C 2.433681 0.000000 18 C 2.227353 1.371376 0.000000 19 C 7.727190 6.611172 5.694429 0.000000 20 C 3.589949 2.535683 1.466980 4.227570 0.000000 21 C 4.716845 3.033557 2.501056 3.717456 1.402751 22 C 5.971448 4.410984 3.771960 2.451511 2.423785 23 C 6.314568 5.206413 4.264949 1.429494 2.798079 24 C 5.530553 4.941527 3.759512 2.452577 2.424002 25 C 4.146943 3.759299 2.481527 3.718868 1.402576 26 C 3.851951 6.221347 5.722808 10.218944 6.714885 27 C 4.874750 7.225674 6.532249 10.450653 7.329574 28 C 6.135211 8.525521 7.891343 11.786229 8.714861 29 C 6.578401 8.978304 8.531888 12.835097 9.507898 30 C 5.862654 8.196637 7.934529 12.655792 9.049063 31 C 4.510198 6.824255 6.572925 11.414937 7.713902 32 H 6.712094 7.858875 6.943078 8.645597 6.988450 33 H 5.683214 7.583413 7.145532 11.130529 7.976944 34 H 2.444424 4.167802 3.142625 7.033835 3.732558 35 H 2.120263 4.267810 4.329680 9.782443 5.692374 36 H 3.493672 1.080952 2.213947 6.609365 2.939925 37 H 4.823986 2.748809 2.727526 4.585376 2.162315 38 H 6.863230 5.080286 4.649513 2.670683 3.409347 39 H 6.174017 5.881328 4.631251 2.673165 3.409427 40 H 3.762973 4.023939 2.679318 4.595831 2.151766 41 H 4.897757 7.127512 6.258415 9.685524 6.867514 42 H 7.646795 10.049947 9.612506 13.852601 10.581577 43 H 6.504951 8.754417 8.634378 13.550255 9.824583 44 H 3.374389 5.097117 4.958826 9.791324 6.061273 45 H 2.550188 3.868989 3.474465 8.033372 4.401011 46 H 2.757313 4.804701 4.183213 8.543537 5.070156 47 H 2.706594 4.534720 4.430840 9.451370 5.610904 48 H 3.436132 5.728474 5.405588 10.209843 6.516204 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411512 1.402725 0.000000 24 C 2.791819 2.429417 1.401746 0.000000 25 C 2.417703 2.792095 2.411566 1.386556 0.000000 26 C 7.975530 9.009265 8.963497 7.864887 6.663437 27 C 8.646075 9.542956 9.296730 8.087070 7.015895 28 C 10.032340 10.928144 10.658205 9.428810 8.383711 29 C 10.789074 11.785897 11.643712 10.469202 9.341063 30 C 10.266983 11.366246 11.387532 10.305864 9.085823 31 C 8.908975 10.034080 10.116485 9.085005 7.830789 32 H 7.740961 8.157232 7.871218 7.123098 6.651657 33 H 8.987377 9.932029 9.974295 9.073142 8.035055 34 H 5.052960 5.938968 5.783113 4.673856 3.489611 35 H 6.793965 8.060853 8.383758 7.525454 6.152197 36 H 2.939930 4.260392 5.276668 5.285837 4.286565 37 H 1.085667 2.136173 3.391607 3.877209 3.405400 38 H 2.150508 1.085217 2.158029 3.410821 3.877255 39 H 3.877089 3.411207 2.157418 1.085296 2.150945 40 H 3.398724 3.876773 3.397007 2.146080 1.084717 41 H 8.200800 8.981538 8.603127 7.341962 6.374214 42 H 11.868348 12.853116 12.682236 11.488380 10.383296 43 H 10.996083 12.148187 12.253145 11.217446 9.964046 44 H 7.005852 8.157881 8.477060 7.717138 6.491293 45 H 5.320591 6.418119 6.726844 6.027035 4.845797 46 H 6.433783 7.414646 7.279829 6.113714 4.885283 47 H 6.824071 7.974759 8.109672 7.127827 5.815260 48 H 7.829739 8.924398 8.907396 7.784244 6.506410 26 27 28 29 30 26 C 0.000000 27 C 1.394729 0.000000 28 C 2.409775 1.387813 0.000000 29 C 2.826056 2.430862 1.388279 0.000000 30 C 2.444545 2.789313 2.386882 1.391726 0.000000 31 C 1.396400 2.382993 2.728314 2.397135 1.386397 32 H 5.545244 5.453425 6.253147 7.054428 7.127029 33 H 2.991846 3.412979 3.781876 3.809114 3.426119 34 H 3.193586 3.612179 4.999427 5.878755 5.633271 35 H 2.759807 4.048323 5.009647 5.059197 4.097061 36 H 7.275940 8.301365 9.596634 10.019497 9.193426 37 H 8.275398 9.087202 10.459325 11.101071 10.454270 38 H 9.984304 10.561214 11.946872 12.775277 12.311229 39 H 8.093721 8.130301 9.417813 10.551644 10.530635 40 H 5.854431 6.094635 7.441331 8.446415 8.280312 41 H 2.146324 1.082980 2.150184 3.407597 3.872198 42 H 3.910528 3.407045 2.148820 1.084705 2.166030 43 H 3.412504 3.873749 3.385325 2.166167 1.084977 44 H 2.725783 3.956890 4.884222 4.935367 4.012082 45 H 3.452742 4.466370 5.683894 6.103714 5.407593 46 H 3.331269 3.693797 4.798046 5.500930 5.263213 47 H 4.011385 4.756125 5.689496 6.010026 5.437566 48 H 2.664945 3.211730 3.975453 4.291977 3.892195 31 32 33 34 35 31 C 0.000000 32 H 6.424265 0.000000 33 H 2.988828 4.161235 0.000000 34 H 4.429556 4.883129 4.853324 0.000000 35 H 2.815947 7.099920 4.751141 3.499413 0.000000 36 H 7.823184 8.661537 8.516601 5.206510 5.215170 37 H 9.073753 8.210646 9.175851 5.582360 6.808247 38 H 10.964990 8.905554 10.773852 6.961300 8.933508 39 H 9.387217 7.171106 9.340548 4.969237 8.064040 40 H 7.082517 6.311336 7.449475 2.718479 5.605613 41 H 3.370780 5.070469 3.972078 3.173348 4.533182 42 H 3.392110 7.820178 4.571622 6.933822 6.069195 43 H 2.137210 7.939754 3.984984 6.553871 4.565863 44 H 2.785095 5.163692 2.720005 3.628699 2.583806 45 H 4.091351 4.593529 3.807407 2.538434 3.048131 46 H 4.260306 7.274518 6.117610 2.650563 3.062951 47 H 4.433205 8.506843 6.747527 3.903135 2.520435 48 H 3.080640 7.765219 5.605745 3.743955 2.483044 36 37 38 39 40 36 H 0.000000 37 H 2.327724 0.000000 38 H 4.728451 2.465021 0.000000 39 H 6.299667 4.962433 4.304432 0.000000 40 H 4.752007 4.300246 4.961951 2.480160 0.000000 41 H 8.202980 8.753625 10.021010 7.282788 5.410502 42 H 11.087553 12.185712 13.846683 11.529341 9.469395 43 H 9.702223 11.099382 13.061901 11.494710 9.199510 44 H 5.986374 7.009134 8.959623 8.242153 6.065656 45 H 4.771052 5.413993 7.231654 6.612222 4.556454 46 H 5.819689 6.876951 8.445945 6.335014 3.991321 47 H 5.432917 7.022178 8.915163 7.535379 5.134294 48 H 6.732537 8.119357 9.921209 8.041292 5.653814 41 42 43 44 45 41 H 0.000000 42 H 4.292778 0.000000 43 H 4.956688 2.525715 0.000000 44 H 4.443201 5.930951 4.493355 0.000000 45 H 4.540759 7.158797 6.059138 1.773783 0.000000 46 H 3.535305 6.466630 6.096766 4.761862 4.393580 47 H 4.927214 6.935156 6.016467 4.928468 4.840303 48 H 3.568538 5.198731 4.591803 4.426032 4.739956 46 47 48 46 H 0.000000 47 H 1.776975 0.000000 48 H 1.773247 1.774034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337270 0.0739865 0.0660537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.5148642847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4604763682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.003722 0.001183 -0.000313 Rot= 1.000000 0.000030 -0.000006 -0.000231 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3265. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1356 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 392. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3090 1475. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25351085 A.U. after 10 cycles NFock= 10 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 0.000142273 0.000129551 -0.000058549 2 9 0.000059207 0.000178312 0.000008518 3 9 0.000147110 -0.000048163 -0.000084965 4 8 0.000114072 0.000248006 0.000069282 5 7 0.000664871 -0.000039264 0.000252570 6 7 -0.000133717 -0.000366673 0.000259165 7 7 0.000105403 0.000254643 -0.000188320 8 7 0.000170563 0.000095593 -0.000076559 9 7 -0.000013824 0.000042297 -0.000053619 10 6 -0.000675511 0.000069205 -0.000359513 11 6 -0.000015394 0.000015471 0.000193444 12 6 0.000072417 -0.000159455 -0.000188431 13 6 -0.000320941 0.000084668 -0.000028902 14 6 0.000223356 0.000078641 0.000116059 15 6 0.000026785 -0.000010480 0.000058480 16 6 -0.000458043 -0.000022200 -0.000035840 17 6 0.000020874 -0.000080138 -0.000108196 18 6 0.000144303 -0.000015972 0.000021707 19 6 0.000064447 -0.000095719 0.000147079 20 6 0.000101404 -0.000037846 -0.000010542 21 6 0.000012269 -0.000011829 -0.000176360 22 6 0.000158864 -0.000071108 -0.000053644 23 6 -0.000074854 0.000062058 -0.000042513 24 6 -0.000008985 -0.000017241 0.000148662 25 6 -0.000217605 0.000105755 0.000036932 26 6 -0.000071633 -0.000200934 -0.000075109 27 6 0.000030562 0.000022718 0.000087423 28 6 -0.000319780 0.000139273 0.000194454 29 6 0.000184942 -0.000082336 -0.000097288 30 6 -0.000040831 -0.000026868 0.000090059 31 6 -0.000021727 0.000055613 -0.000019301 32 1 -0.000063165 -0.000016489 -0.000022079 33 1 0.000074876 0.000025424 -0.000066145 34 1 -0.000047283 -0.000270734 0.000135781 35 1 0.000040558 -0.000033969 0.000024018 36 1 -0.000021605 0.000013598 -0.000044481 37 1 -0.000012325 0.000003438 -0.000015191 38 1 0.000033506 -0.000012684 -0.000015573 39 1 -0.000019564 0.000012377 0.000039145 40 1 -0.000012300 0.000011685 -0.000002171 41 1 0.000013547 -0.000001383 -0.000006073 42 1 -0.000017194 0.000004310 0.000027730 43 1 -0.000000231 -0.000000516 -0.000006871 44 1 -0.000022808 0.000124348 -0.000155247 45 1 -0.000004790 -0.000060226 0.000053303 46 1 0.000005428 -0.000022407 -0.000018380 47 1 -0.000022977 -0.000056800 0.000008276 48 1 0.000005448 -0.000015547 0.000037773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675511 RMS 0.000141127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524618 RMS 0.000111329 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= -8.33D-05 DEPred=-8.78D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.5227D-01 3.3208D-01 Trust test= 9.50D-01 RLast= 1.11D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00331 0.00561 0.00737 0.00880 Eigenvalues --- 0.01162 0.01203 0.01296 0.01512 0.01684 Eigenvalues --- 0.01703 0.01717 0.01752 0.01802 0.01995 Eigenvalues --- 0.02014 0.02066 0.02088 0.02127 0.02135 Eigenvalues --- 0.02169 0.02170 0.02177 0.02182 0.02200 Eigenvalues --- 0.02204 0.02210 0.02217 0.02227 0.02231 Eigenvalues --- 0.02243 0.02246 0.02272 0.02362 0.02428 Eigenvalues --- 0.02468 0.02521 0.02557 0.04357 0.04573 Eigenvalues --- 0.04957 0.05408 0.05548 0.05597 0.05647 Eigenvalues --- 0.05916 0.06695 0.07358 0.09416 0.12559 Eigenvalues --- 0.15642 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16048 0.16321 0.16502 Eigenvalues --- 0.17396 0.19121 0.20667 0.21867 0.22015 Eigenvalues --- 0.22385 0.22792 0.23241 0.23487 0.23727 Eigenvalues --- 0.23763 0.24333 0.24628 0.24883 0.24987 Eigenvalues --- 0.24993 0.24999 0.25000 0.25000 0.25147 Eigenvalues --- 0.26320 0.26831 0.27443 0.29160 0.29857 Eigenvalues --- 0.30700 0.31152 0.33268 0.34288 0.34434 Eigenvalues --- 0.34452 0.34581 0.34696 0.34734 0.35287 Eigenvalues --- 0.35355 0.35360 0.35391 0.35425 0.35437 Eigenvalues --- 0.35633 0.35855 0.35883 0.35908 0.36101 Eigenvalues --- 0.38248 0.39958 0.41054 0.41594 0.42315 Eigenvalues --- 0.42920 0.43090 0.44824 0.45345 0.45806 Eigenvalues --- 0.46560 0.46691 0.46840 0.46872 0.47512 Eigenvalues --- 0.47751 0.47875 0.48030 0.49393 0.52019 Eigenvalues --- 0.52159 0.53393 0.54267 0.56236 0.59306 Eigenvalues --- 0.62783 0.63883 1.26132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.95512585D-05. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.81125 0.14020 -0.02519 0.07375 0.00000 Iteration 1 RMS(Cart)= 0.01026293 RMS(Int)= 0.00003308 Iteration 2 RMS(Cart)= 0.00005444 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28467 -0.00025 -0.00019 -0.00130 -0.00149 3.28317 R2 3.24254 0.00004 -0.00011 -0.00002 -0.00013 3.24241 R3 2.56449 -0.00000 -0.00016 -0.00025 -0.00041 2.56408 R4 2.53880 0.00018 0.00038 0.00102 0.00140 2.54021 R5 2.65048 0.00011 0.00034 0.00088 0.00122 2.65170 R6 1.84504 0.00024 0.00027 0.00128 0.00155 1.84659 R7 2.54978 -0.00036 0.00007 -0.00075 -0.00068 2.54910 R8 2.54435 0.00007 -0.00029 -0.00023 -0.00052 2.54383 R9 2.72186 -0.00006 0.00038 0.00060 0.00098 2.72284 R10 2.49671 0.00000 0.00003 0.00005 0.00008 2.49679 R11 2.56657 -0.00001 0.00005 0.00006 0.00010 2.56667 R12 2.49440 -0.00031 0.00036 -0.00009 0.00027 2.49467 R13 2.46234 0.00006 0.00011 0.00045 0.00056 2.46290 R14 2.60034 -0.00010 0.00006 -0.00004 0.00002 2.60036 R15 2.19759 -0.00006 0.00005 0.00004 0.00009 2.19768 R16 2.04358 -0.00007 0.00004 -0.00018 -0.00014 2.04344 R17 2.04228 0.00001 -0.00004 -0.00006 -0.00010 2.04218 R18 2.93862 -0.00027 0.00001 -0.00084 -0.00083 2.93778 R19 2.06136 0.00013 -0.00010 0.00020 0.00011 2.06146 R20 2.06209 0.00007 -0.00009 0.00001 -0.00008 2.06201 R21 2.95481 -0.00028 -0.00000 -0.00009 -0.00010 2.95471 R22 2.87304 -0.00010 0.00002 -0.00074 -0.00072 2.87232 R23 2.89675 0.00002 0.00001 0.00014 0.00016 2.89691 R24 2.83841 -0.00032 0.00006 -0.00016 -0.00010 2.83831 R25 2.06631 -0.00006 -0.00009 -0.00018 -0.00027 2.06604 R26 2.06392 0.00001 0.00002 0.00006 0.00008 2.06401 R27 2.06565 0.00005 -0.00004 0.00013 0.00009 2.06574 R28 2.06583 -0.00004 0.00000 -0.00014 -0.00014 2.06569 R29 2.59153 0.00007 0.00001 0.00001 0.00001 2.59154 R30 2.04270 -0.00003 0.00002 -0.00007 -0.00005 2.04266 R31 2.77219 0.00001 0.00002 0.00013 0.00014 2.77234 R32 2.70135 0.00011 -0.00009 0.00017 0.00008 2.70143 R33 2.65082 -0.00012 0.00012 -0.00012 0.00000 2.65082 R34 2.65048 -0.00021 0.00013 -0.00029 -0.00016 2.65032 R35 2.61869 0.00011 0.00001 0.00028 0.00030 2.61899 R36 2.05161 0.00001 -0.00005 -0.00006 -0.00011 2.05150 R37 2.65077 -0.00018 0.00009 -0.00033 -0.00024 2.65053 R38 2.05076 -0.00002 -0.00002 -0.00010 -0.00012 2.05064 R39 2.64892 -0.00011 0.00008 -0.00016 -0.00008 2.64884 R40 2.62021 0.00013 0.00000 0.00032 0.00032 2.62054 R41 2.05091 -0.00004 -0.00001 -0.00014 -0.00015 2.05076 R42 2.04982 0.00000 -0.00001 -0.00004 -0.00005 2.04977 R43 2.63566 -0.00011 0.00004 -0.00030 -0.00026 2.63540 R44 2.63881 0.00009 0.00002 0.00015 0.00017 2.63899 R45 2.62259 -0.00009 -0.00004 -0.00031 -0.00034 2.62224 R46 2.04654 0.00001 0.00000 0.00005 0.00005 2.04658 R47 2.62347 -0.00013 -0.00003 -0.00034 -0.00037 2.62309 R48 2.62998 0.00006 -0.00000 0.00018 0.00018 2.63016 R49 2.04980 -0.00003 0.00000 -0.00008 -0.00008 2.04971 R50 2.61991 -0.00004 0.00003 -0.00002 0.00001 2.61992 R51 2.05031 0.00000 -0.00001 -0.00001 -0.00002 2.05029 A1 1.56364 -0.00012 0.00007 -0.00008 -0.00001 1.56364 A2 1.85486 0.00013 -0.00058 0.00015 -0.00042 1.85444 A3 1.91470 0.00031 -0.00002 0.00154 0.00152 1.91622 A4 2.10498 -0.00000 0.00039 0.00051 0.00090 2.10589 A5 2.25811 -0.00030 -0.00032 -0.00166 -0.00198 2.25613 A6 1.78594 -0.00051 0.00021 -0.00253 -0.00233 1.78361 A7 1.78503 -0.00038 0.00008 -0.00205 -0.00197 1.78306 A8 1.96273 -0.00004 -0.00009 0.00025 0.00016 1.96289 A9 2.01130 0.00052 -0.00024 0.00276 0.00252 2.01382 A10 2.12159 -0.00028 0.00010 -0.00155 -0.00145 2.12014 A11 2.15026 -0.00025 0.00014 -0.00121 -0.00107 2.14919 A12 1.92773 0.00006 -0.00003 0.00028 0.00025 1.92798 A13 2.14321 0.00007 -0.00002 0.00063 0.00061 2.14382 A14 2.21223 -0.00012 0.00004 -0.00092 -0.00088 2.21135 A15 1.94131 0.00022 0.00007 0.00159 0.00166 1.94296 A16 1.90959 -0.00013 -0.00034 -0.00157 -0.00191 1.90768 A17 1.86132 -0.00003 0.00025 -0.00004 0.00021 1.86153 A18 1.93268 -0.00004 0.00018 0.00045 0.00064 1.93331 A19 1.91892 -0.00010 -0.00004 -0.00105 -0.00109 1.91783 A20 1.89824 0.00008 -0.00012 0.00057 0.00045 1.89870 A21 1.91975 0.00005 -0.00023 -0.00069 -0.00092 1.91883 A22 1.92937 -0.00011 0.00003 0.00146 0.00148 1.93085 A23 1.87091 -0.00000 0.00023 -0.00069 -0.00046 1.87045 A24 1.91272 -0.00005 -0.00009 -0.00046 -0.00055 1.91217 A25 1.90018 -0.00007 0.00008 0.00035 0.00042 1.90060 A26 1.93037 0.00019 -0.00001 0.00002 0.00001 1.93038 A27 1.93747 0.00018 0.00010 0.00094 0.00105 1.93852 A28 1.91524 -0.00026 0.00002 0.00082 0.00084 1.91609 A29 1.89027 0.00004 0.00001 -0.00044 -0.00043 1.88984 A30 1.91586 -0.00004 -0.00007 -0.00094 -0.00101 1.91486 A31 1.91012 -0.00004 -0.00017 -0.00008 -0.00025 1.90987 A32 1.89418 0.00012 0.00010 -0.00033 -0.00022 1.89396 A33 1.91886 0.00003 0.00026 0.00053 0.00079 1.91965 A34 1.93118 0.00002 -0.00022 -0.00010 -0.00032 1.93086 A35 1.92755 -0.00000 0.00002 -0.00002 -0.00000 1.92755 A36 1.89912 -0.00003 -0.00009 -0.00035 -0.00044 1.89868 A37 1.89314 -0.00002 0.00011 0.00005 0.00016 1.89330 A38 1.89322 -0.00000 -0.00009 -0.00011 -0.00020 1.89302 A39 1.98097 0.00017 0.00002 0.00013 0.00015 1.98112 A40 2.14920 0.00032 0.00027 0.00112 0.00139 2.15060 A41 2.15301 -0.00049 -0.00030 -0.00125 -0.00155 2.15146 A42 1.92638 0.00011 -0.00003 0.00046 0.00043 1.92681 A43 2.11074 -0.00010 -0.00014 -0.00073 -0.00086 2.10988 A44 2.24569 -0.00001 0.00017 0.00032 0.00049 2.24618 A45 1.99095 -0.00012 0.00002 -0.00077 -0.00076 1.99019 A46 2.08319 0.00005 0.00003 0.00046 0.00049 2.08368 A47 2.20898 0.00007 -0.00004 0.00030 0.00026 2.20924 A48 2.11634 0.00003 -0.00010 -0.00011 -0.00021 2.11613 A49 2.08912 0.00004 0.00001 0.00030 0.00031 2.08943 A50 2.07772 -0.00006 0.00009 -0.00019 -0.00009 2.07762 A51 2.10717 0.00004 -0.00005 0.00014 0.00009 2.10725 A52 2.09679 -0.00004 0.00015 0.00001 0.00016 2.09695 A53 2.07903 -0.00000 -0.00010 -0.00015 -0.00024 2.07879 A54 2.08954 0.00004 -0.00013 -0.00004 -0.00017 2.08936 A55 2.10319 0.00002 -0.00014 -0.00007 -0.00021 2.10297 A56 2.09042 -0.00005 0.00028 0.00011 0.00039 2.09080 A57 2.09256 0.00003 -0.00010 0.00003 -0.00007 2.09249 A58 2.09526 0.00006 -0.00017 -0.00005 -0.00022 2.09504 A59 2.09536 -0.00009 0.00027 0.00002 0.00029 2.09565 A60 2.08983 0.00006 -0.00020 -0.00005 -0.00026 2.08958 A61 2.09075 -0.00006 0.00028 0.00012 0.00039 2.09114 A62 2.10260 -0.00000 -0.00007 -0.00007 -0.00014 2.10246 A63 2.10669 0.00002 0.00002 0.00013 0.00016 2.10685 A64 2.08112 -0.00003 0.00020 0.00024 0.00044 2.08156 A65 2.09535 0.00001 -0.00022 -0.00038 -0.00060 2.09475 A66 2.09941 -0.00024 0.00009 -0.00085 -0.00076 2.09865 A67 2.13668 0.00021 0.00001 0.00062 0.00063 2.13731 A68 2.04638 0.00002 -0.00009 0.00013 0.00004 2.04642 A69 2.09442 -0.00001 -0.00003 -0.00028 -0.00031 2.09411 A70 2.08605 0.00002 0.00015 0.00039 0.00054 2.08660 A71 2.10265 -0.00000 -0.00012 -0.00010 -0.00022 2.10243 A72 2.07276 -0.00005 -0.00016 -0.00050 -0.00066 2.07210 A73 2.07690 -0.00003 0.00001 -0.00010 -0.00009 2.07681 A74 2.13353 0.00008 0.00015 0.00060 0.00075 2.13428 A75 2.06502 -0.00005 -0.00012 -0.00041 -0.00053 2.06449 A76 2.09733 0.00004 0.00023 0.00064 0.00086 2.09820 A77 2.12083 0.00000 -0.00011 -0.00023 -0.00034 2.12049 A78 2.08180 0.00001 0.00001 0.00009 0.00011 2.08191 A79 2.12068 -0.00001 -0.00013 -0.00030 -0.00043 2.12025 A80 2.08070 -0.00000 0.00012 0.00020 0.00032 2.08102 A81 2.08410 0.00012 -0.00008 0.00016 0.00008 2.08418 A82 2.05383 -0.00006 0.00001 -0.00006 -0.00005 2.05378 A83 2.14521 -0.00006 0.00007 -0.00013 -0.00006 2.14515 A84 3.13965 0.00006 0.00012 0.00217 0.00228 3.14193 A85 3.14435 -0.00005 -0.00005 -0.00106 -0.00111 3.14324 D1 0.00148 -0.00008 0.00023 -0.00244 -0.00221 -0.00073 D2 -3.14133 -0.00004 -0.00031 -0.00404 -0.00435 3.13750 D3 0.00675 0.00007 -0.00014 0.00253 0.00239 0.00914 D4 -3.10785 0.00002 -0.00031 0.00048 0.00017 -3.10768 D5 1.22619 0.00009 0.00317 0.01268 0.01585 1.24205 D6 -0.88841 0.00019 0.00342 0.01276 0.01618 -0.87223 D7 -2.99362 0.00002 0.00328 0.01231 0.01559 -2.97803 D8 0.01072 0.00002 -0.00013 0.00014 0.00001 0.01073 D9 3.05095 0.00003 0.00037 0.00375 0.00413 3.05508 D10 -0.01315 -0.00002 0.00016 -0.00022 -0.00006 -0.01321 D11 3.13524 -0.00002 0.00054 0.00069 0.00123 3.13647 D12 -3.04183 -0.00006 -0.00046 -0.00443 -0.00488 -3.04672 D13 0.10656 -0.00006 -0.00008 -0.00352 -0.00359 0.10297 D14 -1.58137 0.00002 0.00059 0.00376 0.00435 -1.57702 D15 2.56108 0.00001 0.00055 0.00320 0.00376 2.56484 D16 0.51085 0.00000 0.00073 0.00336 0.00410 0.51495 D17 1.43667 0.00008 0.00124 0.00840 0.00964 1.44630 D18 -0.70407 0.00007 0.00120 0.00785 0.00904 -0.69502 D19 -2.75430 0.00006 0.00138 0.00801 0.00939 -2.74492 D20 -0.00524 -0.00002 0.00007 -0.00005 0.00003 -0.00522 D21 3.12833 0.00000 0.00006 0.00042 0.00048 3.12881 D22 -0.00227 0.00001 0.00002 -0.00006 -0.00005 -0.00232 D23 -3.13569 -0.00001 0.00003 -0.00054 -0.00050 -3.13620 D24 0.00911 0.00001 -0.00010 0.00015 0.00005 0.00916 D25 -3.13962 0.00000 -0.00050 -0.00080 -0.00130 -3.14091 D26 -0.00937 0.00007 -0.00025 0.00163 0.00138 -0.00799 D27 3.13344 0.00003 0.00029 0.00324 0.00352 3.13697 D28 0.01493 -0.00001 0.00014 0.00038 0.00052 0.01545 D29 -3.13832 -0.00002 0.00023 -0.00043 -0.00020 -3.13852 D30 0.91217 0.00006 0.00271 -0.00583 -0.00312 0.90905 D31 3.03672 -0.00008 0.00254 -0.00476 -0.00222 3.03449 D32 -1.13307 0.00008 0.00252 -0.00480 -0.00229 -1.13535 D33 3.03954 0.00002 0.00245 -0.00642 -0.00397 3.03557 D34 -1.11910 -0.00012 0.00228 -0.00535 -0.00307 -1.12217 D35 0.99430 0.00004 0.00226 -0.00539 -0.00314 0.99117 D36 -1.14553 0.00003 0.00239 -0.00610 -0.00371 -1.14924 D37 0.97902 -0.00012 0.00221 -0.00503 -0.00281 0.97621 D38 3.09242 0.00005 0.00219 -0.00507 -0.00288 3.08955 D39 -1.02990 0.00001 -0.00477 0.00293 -0.00184 -1.03174 D40 1.09095 -0.00009 -0.00477 0.00291 -0.00185 1.08910 D41 -3.12730 -0.00008 -0.00462 0.00273 -0.00189 -3.12919 D42 3.13451 0.00006 -0.00444 0.00315 -0.00129 3.13322 D43 -1.02782 -0.00004 -0.00444 0.00314 -0.00130 -1.02912 D44 1.03712 -0.00003 -0.00430 0.00296 -0.00134 1.03578 D45 1.03945 0.00005 -0.00447 0.00301 -0.00147 1.03799 D46 -3.12288 -0.00005 -0.00447 0.00299 -0.00148 -3.12436 D47 -1.05794 -0.00003 -0.00433 0.00281 -0.00152 -1.05946 D48 -0.04606 0.00006 0.00116 0.01235 0.01351 -0.03255 D49 3.13730 0.00013 0.00089 0.01516 0.01605 -3.12983 D50 2.03000 0.00007 0.00106 0.01133 0.01239 2.04238 D51 -1.06983 0.00015 0.00080 0.01414 0.01493 -1.05490 D52 -2.15063 0.00009 0.00099 0.01100 0.01199 -2.13864 D53 1.03273 0.00016 0.00073 0.01380 0.01453 1.04726 D54 1.00419 -0.00013 0.00064 -0.00069 -0.00005 1.00414 D55 3.10240 -0.00013 0.00056 -0.00085 -0.00029 3.10211 D56 -1.08429 -0.00012 0.00033 -0.00107 -0.00074 -1.08503 D57 -1.11630 0.00010 0.00059 -0.00171 -0.00111 -1.11742 D58 0.98191 0.00010 0.00051 -0.00187 -0.00136 0.98055 D59 3.07840 0.00011 0.00028 -0.00208 -0.00181 3.07659 D60 3.08975 0.00001 0.00061 -0.00070 -0.00008 3.08967 D61 -1.09522 0.00001 0.00053 -0.00086 -0.00033 -1.09555 D62 1.00127 0.00001 0.00029 -0.00107 -0.00078 1.00049 D63 2.34996 -0.00004 0.00068 -0.00184 -0.00116 2.34879 D64 -0.79297 -0.00001 0.00009 -0.00360 -0.00351 -0.79649 D65 -1.79946 -0.00001 0.00077 -0.00074 0.00003 -1.79943 D66 1.34079 0.00003 0.00018 -0.00250 -0.00232 1.33848 D67 0.28745 -0.00001 0.00059 -0.00159 -0.00100 0.28645 D68 -2.85548 0.00003 -0.00000 -0.00335 -0.00335 -2.85883 D69 -0.01349 -0.00005 0.00004 -0.00220 -0.00217 -0.01566 D70 3.14075 -0.00003 -0.00006 -0.00133 -0.00139 3.13936 D71 3.09844 0.00000 0.00021 0.00003 0.00024 3.09869 D72 -0.03050 0.00001 0.00012 0.00091 0.00103 -0.02947 D73 2.84998 0.00002 0.00015 0.00150 0.00165 2.85163 D74 -0.29020 0.00002 0.00022 0.00149 0.00172 -0.28849 D75 -0.30486 0.00000 0.00025 0.00058 0.00082 -0.30404 D76 2.83814 0.00000 0.00032 0.00057 0.00089 2.83903 D77 3.13043 0.00000 0.00017 0.00046 0.00063 3.13106 D78 -0.03273 -0.00000 0.00038 0.00060 0.00098 -0.03176 D79 -0.01256 0.00000 0.00010 0.00047 0.00056 -0.01200 D80 3.10746 0.00000 0.00031 0.00061 0.00091 3.10837 D81 -3.13392 -0.00000 -0.00018 -0.00035 -0.00053 -3.13444 D82 0.00023 0.00000 -0.00027 -0.00047 -0.00074 -0.00051 D83 0.00905 -0.00000 -0.00010 -0.00036 -0.00046 0.00859 D84 -3.13999 0.00000 -0.00019 -0.00048 -0.00067 -3.14066 D85 0.00710 -0.00000 0.00000 -0.00019 -0.00019 0.00690 D86 3.13811 -0.00000 0.00006 -0.00018 -0.00012 3.13799 D87 -3.11314 -0.00000 -0.00021 -0.00034 -0.00054 -3.11369 D88 0.01787 -0.00000 -0.00015 -0.00032 -0.00047 0.01740 D89 3.14019 -0.00000 -0.00010 -0.00030 -0.00040 3.13979 D90 0.00200 0.00000 -0.00010 -0.00019 -0.00029 0.00171 D91 0.00909 -0.00000 -0.00015 -0.00032 -0.00047 0.00863 D92 -3.12910 0.00000 -0.00015 -0.00020 -0.00035 -3.12945 D93 3.13955 0.00000 0.00009 0.00041 0.00050 3.14005 D94 0.00099 -0.00000 0.00017 0.00033 0.00050 0.00149 D95 -0.00545 0.00000 0.00009 0.00029 0.00039 -0.00507 D96 3.13918 -0.00000 0.00017 0.00021 0.00038 3.13956 D97 -0.00015 -0.00000 0.00001 -0.00002 -0.00001 -0.00016 D98 -3.13423 -0.00000 0.00010 0.00010 0.00020 -3.13403 D99 3.13838 0.00000 -0.00007 0.00007 -0.00000 3.13838 D100 0.00430 0.00000 0.00002 0.00018 0.00021 0.00450 D101 -3.10048 0.00001 -0.00017 0.00083 0.00066 -3.09981 D102 0.03010 0.00003 0.00022 0.00185 0.00207 0.03217 D103 0.00147 -0.00006 0.00008 -0.00182 -0.00174 -0.00027 D104 3.13204 -0.00003 0.00047 -0.00080 -0.00032 3.13171 D105 -0.03271 0.00007 0.00034 0.00200 0.00234 -0.03037 D106 3.09805 -0.00002 0.00020 -0.00067 -0.00048 3.09758 D107 -3.13374 0.00015 0.00009 0.00475 0.00483 -3.12891 D108 -0.00298 0.00006 -0.00006 0.00207 0.00201 -0.00096 D109 3.14001 0.00002 -0.00008 0.00065 0.00056 3.14058 D110 0.00108 0.00002 -0.00007 0.00029 0.00022 0.00130 D111 0.00955 0.00000 -0.00047 -0.00039 -0.00087 0.00868 D112 -3.12939 -0.00001 -0.00046 -0.00075 -0.00121 -3.13059 D113 -3.14112 0.00002 0.00003 0.00074 0.00078 -3.14034 D114 -0.00035 -0.00001 0.00008 -0.00033 -0.00026 -0.00061 D115 -0.00219 0.00003 0.00002 0.00110 0.00112 -0.00108 D116 3.13858 -0.00001 0.00006 0.00002 0.00008 3.13866 D117 0.00072 -0.00003 0.00001 -0.00088 -0.00087 -0.00015 D118 -3.14102 -0.00005 -0.00005 -0.00177 -0.00182 3.14034 D119 -3.14004 0.00001 -0.00004 0.00021 0.00018 -3.13986 D120 0.00141 -0.00002 -0.00010 -0.00068 -0.00078 0.00063 D121 3.13284 -0.00010 -0.00013 -0.00335 -0.00349 3.12936 D122 0.00190 -0.00001 0.00001 -0.00072 -0.00071 0.00119 D123 -0.00861 -0.00008 -0.00007 -0.00248 -0.00255 -0.01116 D124 -3.13955 0.00001 0.00007 0.00015 0.00022 -3.13933 Item Value Threshold Converged? Maximum Force 0.000525 0.000002 NO RMS Force 0.000111 0.000001 NO Maximum Displacement 0.063736 0.000006 NO RMS Displacement 0.010271 0.000004 NO Predicted change in Energy=-1.481380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000028 7.956862 6.687558 2 9 0 -2.029648 10.807675 2.833662 3 9 0 2.427413 9.500653 0.023743 4 8 0 1.048897 8.396258 4.474812 5 7 0 1.092024 11.134575 5.110634 6 7 0 2.082862 10.840476 5.977436 7 7 0 2.759332 12.416021 4.497887 8 7 0 -0.524863 7.364304 6.472918 9 7 0 3.821430 4.307590 11.933047 10 6 0 3.055541 11.636410 5.569912 11 6 0 1.514571 12.064493 4.233824 12 6 0 -0.146656 10.398882 5.133564 13 6 0 -0.089241 9.165596 4.188833 14 6 0 -1.388324 8.312822 4.361753 15 6 0 -1.373211 7.091518 3.435356 16 6 0 -1.515650 7.864188 5.789489 17 6 0 -2.205127 7.277223 8.047786 18 6 0 -0.886858 7.033741 7.758688 19 6 0 3.023085 4.773873 11.227567 20 6 0 0.115374 6.460841 8.663991 21 6 0 -0.091393 6.427683 10.051024 22 6 0 0.857071 5.872695 10.895503 23 6 0 2.041184 5.345243 10.359826 24 6 0 2.263644 5.381943 8.976373 25 6 0 1.305948 5.936054 8.140435 26 6 0 0.045509 9.650124 2.754477 27 6 0 1.181545 9.333800 2.009995 28 6 0 1.321669 9.820353 0.718039 29 6 0 0.361994 10.626267 0.121135 30 6 0 -0.776385 10.949391 0.853840 31 6 0 -0.913996 10.460484 2.143856 32 1 0 4.013629 11.659236 6.070751 33 1 0 0.888547 12.450564 3.442052 34 1 0 0.880529 7.969027 5.337361 35 1 0 -2.247500 8.943489 4.118057 36 1 0 -2.744860 7.075412 8.962315 37 1 0 -0.992474 6.856643 10.478335 38 1 0 0.694511 5.852146 11.968213 39 1 0 3.182138 4.974346 8.566588 40 1 0 1.470008 5.960605 7.068504 41 1 0 1.953786 8.715355 2.450527 42 1 0 0.507214 10.990370 -0.890217 43 1 0 -1.558460 11.576327 0.438558 44 1 0 -0.965651 11.062870 4.853588 45 1 0 -0.296596 10.070827 6.163392 46 1 0 -0.489196 6.482060 3.635446 47 1 0 -2.265397 6.479264 3.590621 48 1 0 -1.347297 7.406434 2.388903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890939 0.000000 3 F 8.731943 5.428567 0.000000 4 O 4.634988 4.240961 4.788738 0.000000 5 N 5.415666 3.877667 5.507216 2.811496 0.000000 6 N 5.886873 5.176594 6.112307 3.049781 1.348925 7 N 7.605851 5.318904 5.350467 4.368594 2.190314 8 N 2.554141 5.231192 7.407549 2.744828 4.322625 9 N 9.346905 12.620818 13.066856 8.945916 10.030090 10 C 7.173431 5.833781 5.976286 3.965406 2.078021 11 C 6.578377 4.012671 5.013117 3.705520 1.346139 12 C 4.064491 3.000387 5.791625 2.423594 1.440867 13 C 4.022107 2.880641 4.877887 1.403219 2.474263 14 C 2.851958 2.995105 5.898231 2.441269 3.830828 15 C 3.737936 3.821357 5.646927 2.940991 5.022972 16 C 1.737381 4.203002 7.174231 2.930593 4.237480 17 C 1.715809 6.299363 9.528344 4.960550 5.863210 18 C 2.542629 6.309075 8.769232 4.048141 5.267352 19 C 8.186635 11.506281 12.174684 7.913203 9.033514 20 C 3.981218 7.582138 9.446685 4.708134 5.951804 21 C 4.702282 8.662071 10.785819 6.022432 6.925515 22 C 6.076822 9.883342 11.568199 6.901481 7.823509 23 C 6.761651 10.151501 11.146802 6.702739 7.872183 24 C 6.290877 9.252234 9.855972 5.552095 7.029182 25 C 4.973525 7.938559 8.935588 4.422156 6.020803 26 C 5.254670 2.377492 3.626668 2.353406 2.974939 27 C 6.423480 3.628015 2.350580 2.640436 3.586749 28 C 7.601633 4.084359 1.344219 4.026884 4.590731 29 C 7.845178 3.620865 2.354241 4.939563 5.068178 30 C 6.923300 2.347434 3.612787 4.791825 4.652478 31 C 5.591500 1.356854 4.071998 3.680670 3.644213 32 H 7.954836 6.908335 6.613763 4.688676 3.119755 33 H 6.771091 3.403686 4.770211 4.186849 2.134806 34 H 4.108759 4.774470 5.742236 0.977172 3.180696 35 H 2.853430 2.274274 6.239284 3.360502 4.115640 36 H 2.452873 7.211221 10.608123 6.022866 6.784831 37 H 4.428403 8.667607 11.313042 6.525328 7.173426 38 H 6.779732 10.743293 12.608922 7.921436 8.665360 39 H 7.116553 9.698292 9.697281 5.744808 7.366180 40 H 4.910335 7.326361 7.942117 3.582873 5.544915 41 H 6.562623 4.515788 2.594281 2.240174 3.697489 42 H 8.884007 4.509581 2.596487 5.983843 6.031004 43 H 7.364010 2.559174 4.513057 5.762162 5.389667 44 H 4.141186 2.297240 6.105801 3.363435 2.074907 45 H 3.471620 3.825377 6.740965 2.732368 2.041598 46 H 4.218377 4.661201 5.537410 2.595075 5.130529 47 H 3.509130 4.400421 6.623736 3.929530 5.937562 48 H 4.638202 3.497407 4.922212 3.327538 5.220837 6 7 8 9 10 6 N 0.000000 7 N 2.264733 0.000000 8 N 4.373730 6.340862 0.000000 9 N 9.009469 11.052435 7.618844 0.000000 10 C 1.321246 1.358223 5.646734 9.735897 0.000000 11 C 2.204848 1.320125 5.591477 11.170013 2.083980 12 C 2.424433 3.594120 3.338499 9.954020 3.460627 13 C 3.274500 4.333029 2.941338 9.943160 4.231069 14 C 4.587875 5.835908 2.470277 10.025364 5.679245 15 C 5.697482 6.823285 3.165579 10.341437 6.695239 16 C 4.673639 6.376746 1.303311 8.881280 5.930739 17 C 5.947266 7.978400 2.304577 7.761015 7.267530 18 C 5.146195 7.272995 1.376051 6.857488 6.443431 19 C 8.077844 10.186294 6.473403 1.162961 8.894073 20 C 5.501799 7.733763 2.454984 5.390554 6.708533 21 C 6.387038 8.650096 3.723976 4.831872 7.557407 22 C 7.097098 9.346828 4.867638 3.509056 8.149577 23 C 7.028845 9.212706 5.076343 2.592494 7.971886 24 C 6.230722 8.353490 4.239436 3.510392 7.165852 25 C 5.416227 7.574328 2.858737 4.833576 6.493282 26 C 3.994397 4.249058 4.401943 11.271486 4.575182 27 C 4.338552 4.263696 5.168020 11.432356 4.635395 28 C 5.411222 4.805374 6.523841 12.744245 5.463062 29 C 6.107662 5.301548 7.195281 13.835269 6.161555 30 C 5.868424 5.285015 6.670094 13.711392 6.115308 31 C 4.880767 4.781100 5.336528 12.494424 5.373814 32 H 2.099271 2.149392 6.261477 9.404795 1.081339 33 H 3.232173 2.148445 6.087193 12.124638 3.144280 34 H 3.178132 4.900038 1.905336 8.096795 4.270183 35 H 5.080147 6.105008 3.317631 10.926918 6.122251 36 H 6.811175 8.874083 3.347976 7.720250 8.121315 37 H 6.751793 8.986016 4.064449 5.638043 7.957714 38 H 7.918356 10.156461 5.828530 3.487766 8.942619 39 H 6.505659 8.491855 4.882336 3.490890 7.306106 40 H 5.037774 7.067023 2.510897 5.650259 6.080663 41 H 4.119695 4.305289 4.914130 10.622367 4.413274 42 H 7.047680 6.011337 8.272200 14.835083 6.974568 43 H 6.669324 5.985530 7.431216 14.625357 6.900972 44 H 3.256674 3.979074 4.061517 10.893517 4.124566 45 H 2.507740 4.196729 2.733712 9.135752 3.747010 46 H 5.576395 6.819723 2.971678 9.600000 6.547872 47 H 6.604878 7.830461 3.481435 10.552806 7.669819 48 H 6.036240 6.812354 4.166215 11.287571 6.884511 11 12 13 14 15 11 C 0.000000 12 C 2.518624 0.000000 13 C 3.313282 1.554609 0.000000 14 C 4.745335 2.547367 1.563568 0.000000 15 C 5.805801 3.914972 2.553059 1.532978 0.000000 16 C 5.407855 2.954498 2.508068 1.501970 2.481783 17 C 7.162430 4.740754 4.788992 3.914904 4.690531 18 C 6.595452 4.331668 4.233777 3.664244 4.350986 19 C 10.214753 8.878336 8.861014 8.895172 9.242156 20 C 7.279082 5.295351 5.233030 4.919369 5.472866 21 C 8.257879 6.320988 6.470043 6.132176 6.771322 22 C 9.118587 7.395524 7.531144 7.327067 7.881211 23 C 9.107883 7.592082 7.564057 7.519636 7.915545 24 C 8.228569 6.763609 6.540079 6.574317 6.844869 25 C 7.270687 5.573882 5.290713 5.214073 5.536313 26 C 3.189951 2.501524 1.519968 2.535269 3.003803 27 C 3.537373 3.557415 2.527948 3.630067 3.685955 28 C 4.175419 4.689087 3.803391 4.784701 4.700291 29 C 4.506788 5.043300 4.345496 5.137945 5.146790 30 C 4.232757 4.360695 3.843992 4.430736 4.680130 31 C 3.583120 3.087225 2.557124 3.123541 3.637140 32 H 3.127911 4.446885 5.156878 6.580293 7.538395 33 H 1.080676 2.853464 3.507814 4.811538 5.816783 34 H 4.288665 2.645910 1.921288 2.493531 3.076847 35 H 4.889504 2.750086 2.170812 1.093304 2.158763 36 H 8.086551 5.696969 5.848702 4.953437 5.694643 37 H 8.508871 6.467569 6.760542 6.299979 7.057173 38 H 9.954221 8.251836 8.491877 8.261438 8.866858 39 H 8.474892 7.231328 6.887179 7.050899 7.180749 40 H 6.730144 5.104498 4.582110 4.585792 4.750013 41 H 3.819658 3.800633 2.719997 3.870984 3.830881 42 H 5.331445 6.087967 5.429761 6.192376 6.119447 43 H 4.907736 5.042088 4.694124 5.105965 5.397095 44 H 2.745697 1.090880 2.193090 2.825477 4.236641 45 H 3.313345 1.091167 2.182045 2.743785 4.180618 46 H 5.961266 4.207515 2.769037 2.165096 1.092226 47 H 6.774707 4.715204 3.508546 2.173899 1.093141 48 H 5.769881 4.234318 2.813735 2.171487 1.093118 16 17 18 19 20 16 C 0.000000 17 C 2.433067 0.000000 18 C 2.227727 1.371384 0.000000 19 C 7.728056 6.611502 5.694539 0.000000 20 C 3.590597 2.535924 1.467057 4.227596 0.000000 21 C 4.717281 3.033570 2.500975 3.717434 1.402752 22 C 5.972205 4.411263 3.772124 2.451386 2.423980 23 C 6.315389 5.206652 4.265017 1.429534 2.798064 24 C 5.531802 4.942092 3.759901 2.452421 2.424184 25 C 4.148019 3.759649 2.481742 3.718818 1.402490 26 C 3.852023 6.222149 5.723364 10.219444 6.715561 27 C 4.870235 7.221771 6.528096 10.447384 7.325727 28 C 6.131604 8.522382 7.887556 11.781849 8.710891 29 C 6.579123 8.979866 8.532180 12.832956 9.507470 30 C 5.867335 8.202377 7.938605 12.656509 9.052114 31 C 4.515903 6.830560 6.577966 11.417178 7.718089 32 H 6.712260 7.860256 6.946877 8.659224 6.996042 33 H 5.685549 7.585978 7.150341 11.140111 7.983935 34 H 2.440714 4.164885 3.140261 7.035203 3.731829 35 H 2.119948 4.268607 4.330436 9.783143 5.693174 36 H 3.492843 1.080927 2.214188 6.610419 2.940686 37 H 4.824328 2.748633 2.727453 4.585193 2.162367 38 H 6.863655 5.080206 4.649408 2.670859 3.409369 39 H 6.175166 5.881753 4.631472 2.673256 3.409428 40 H 3.764793 4.024809 2.680073 4.595453 2.151941 41 H 4.889800 7.119978 6.250893 9.680657 6.860738 42 H 7.647448 10.051475 9.612591 13.849734 10.580787 43 H 6.512624 8.763609 8.641207 13.552367 9.829937 44 H 3.377866 5.105911 4.967867 9.802505 6.071776 45 H 2.548559 3.872681 3.480987 8.045115 4.410750 46 H 2.757496 4.800567 4.178948 8.537816 5.064801 47 H 2.704654 4.528432 4.424997 9.444541 5.604239 48 H 3.435384 5.724991 5.402360 10.205517 6.512317 21 22 23 24 25 21 C 0.000000 22 C 1.385908 0.000000 23 C 2.411415 1.402598 0.000000 24 C 2.791889 2.429474 1.401704 0.000000 25 C 2.417564 2.792115 2.411499 1.386728 0.000000 26 C 7.977623 9.011321 8.964153 7.864444 6.662699 27 C 8.644307 9.541320 9.293397 8.081989 7.010167 28 C 10.030532 10.926145 10.654030 9.422680 8.377350 29 C 10.790568 11.786796 11.642151 10.465871 9.338004 30 C 10.271478 11.369962 11.388983 10.306008 9.086480 31 C 8.914228 10.038715 10.119334 9.086928 7.833107 32 H 7.750028 8.168608 7.883730 7.135089 6.661076 33 H 8.995215 9.940990 9.983473 9.082126 8.042876 34 H 5.053612 5.940379 5.784160 4.674229 3.488722 35 H 6.795452 8.062376 8.384501 7.525840 6.152331 36 H 2.940362 4.261180 5.277570 5.287074 4.287502 37 H 1.085610 2.136118 3.391380 3.877233 3.405291 38 H 2.150466 1.085152 2.158099 3.410920 3.877213 39 H 3.877080 3.411278 2.157555 1.085215 2.150948 40 H 3.398759 3.876770 3.396721 2.145850 1.084691 41 H 8.196570 8.977813 8.597808 7.334461 6.365474 42 H 11.869591 12.853645 12.680062 11.484298 10.379632 43 H 11.002742 12.153762 12.256239 11.219321 9.966766 44 H 7.018734 8.170984 8.488284 7.726489 6.499828 45 H 5.331819 6.430252 6.738428 6.037659 4.855223 46 H 6.428129 7.408926 7.274095 6.108509 4.880121 47 H 6.816580 7.967374 8.102764 7.121984 5.809509 48 H 7.825812 8.920417 8.903141 7.780245 6.502449 26 27 28 29 30 26 C 0.000000 27 C 1.394594 0.000000 28 C 2.409283 1.387631 0.000000 29 C 2.826218 2.431034 1.388081 0.000000 30 C 2.444591 2.789322 2.386420 1.391823 0.000000 31 C 1.396492 2.382987 2.727805 2.397297 1.386402 32 H 5.547989 5.469744 6.267349 7.056869 7.117885 33 H 3.004319 3.442506 3.811279 3.825416 3.424085 34 H 3.192904 3.608959 4.996014 5.876974 5.632930 35 H 2.759815 4.044084 5.006794 5.061283 4.104015 36 H 7.276851 8.297694 9.593719 10.021356 9.199455 37 H 8.278824 9.087103 10.459552 11.104785 10.460793 38 H 9.986930 10.560550 11.945979 12.777169 12.315630 39 H 8.092093 8.123800 9.409827 10.546236 10.528891 40 H 5.852570 6.086885 7.432904 8.441684 8.279874 41 H 2.146556 1.083005 2.149909 3.407558 3.872230 42 H 3.910655 3.407371 2.149131 1.084662 2.165881 43 H 3.412691 3.873754 3.384774 2.165990 1.084965 44 H 2.724805 3.960574 4.886558 4.934508 4.005831 45 H 3.451771 4.469766 5.686245 6.103369 5.403093 46 H 3.331463 3.683189 4.789018 5.499941 5.270375 47 H 4.011705 4.746384 5.681694 6.011501 5.448776 48 H 2.666027 3.202085 3.967641 4.293224 3.903191 31 32 33 34 35 31 C 0.000000 32 H 6.413969 0.000000 33 H 2.982430 4.159615 0.000000 34 H 4.430141 4.896103 4.865844 0.000000 35 H 2.824355 7.098594 4.753036 3.495832 0.000000 36 H 7.829569 8.663127 8.518639 5.204064 5.215737 37 H 9.080604 8.219049 9.183652 5.583471 6.810518 38 H 10.970053 8.917337 10.782959 6.963044 8.935143 39 H 9.387625 7.183894 9.349613 4.969247 8.063776 40 H 7.084105 6.319803 7.457132 2.716266 5.605586 41 H 3.371008 5.100530 4.008696 3.169022 4.525871 42 H 3.392082 7.822876 4.587606 6.931855 6.071325 43 H 2.137401 7.923172 3.971538 6.554354 4.576607 44 H 2.776361 5.160462 2.712227 3.635146 2.583781 45 H 4.085300 4.594526 3.804392 2.546667 3.043077 46 H 4.270029 7.280748 6.128508 2.642674 3.063197 47 H 4.446294 8.509367 6.754691 3.894528 2.520101 48 H 3.094353 7.770576 5.617060 3.738064 2.482514 36 37 38 39 40 36 H 0.000000 37 H 2.327452 0.000000 38 H 4.728750 2.464684 0.000000 39 H 6.300824 4.962379 4.304634 0.000000 40 H 4.753360 4.300425 4.961886 2.479587 0.000000 41 H 8.195735 8.751055 10.018488 7.273940 5.398926 42 H 11.089421 12.189370 13.848308 11.522973 9.463971 43 H 9.711860 11.108235 13.068094 11.494533 9.201312 44 H 5.995586 7.023593 8.973610 8.249888 6.072182 45 H 4.774985 5.425308 7.243999 6.622013 4.564433 46 H 5.815120 6.871589 8.439962 6.329933 3.987014 47 H 5.425899 7.014511 8.907210 7.529984 5.130101 48 H 6.728484 8.115853 9.917054 8.037077 5.650335 41 42 43 44 45 41 H 0.000000 42 H 4.292881 0.000000 43 H 4.956718 2.525074 0.000000 44 H 4.450690 5.930082 4.484145 0.000000 45 H 4.548284 7.158565 6.052483 1.774083 0.000000 46 H 3.515651 6.465239 6.108599 4.763895 4.393956 47 H 4.909320 6.936524 6.034510 4.928881 4.836802 48 H 3.551650 5.199657 4.608302 4.426042 4.738114 46 47 48 46 H 0.000000 47 H 1.776770 0.000000 48 H 1.773323 1.773888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2333687 0.0738870 0.0660989 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8934206603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8390807542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.014526 -0.000053 0.002660 Rot= 1.000000 0.000066 -0.000210 0.000337 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2576 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25351095 A.U. after 9 cycles NFock= 9 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 -0.000060899 -0.000030571 -0.000050231 2 9 -0.000317500 -0.000217105 0.000011837 3 9 -0.000267560 0.000092511 0.000133099 4 8 -0.000622096 -0.000271203 0.000554790 5 7 -0.000593400 -0.000568065 -0.000079147 6 7 0.000022535 0.000284811 -0.000327090 7 7 -0.000237303 -0.000336537 0.000208528 8 7 0.000079087 0.000045261 -0.000236593 9 7 -0.000168558 0.000076454 -0.000063851 10 6 0.000524963 0.000106406 0.000159449 11 6 0.000019796 0.000232762 0.000050432 12 6 0.000187661 0.000150277 0.000155505 13 6 0.000155544 0.000093060 0.000113569 14 6 0.000317570 0.000061441 0.000042523 15 6 -0.000009731 0.000004105 0.000029074 16 6 0.000071688 -0.000080856 0.000049527 17 6 -0.000008662 0.000101124 0.000098786 18 6 0.000048131 -0.000062016 -0.000146730 19 6 0.000282094 -0.000128803 0.000087554 20 6 0.000029133 -0.000007897 0.000003378 21 6 0.000104704 -0.000075594 -0.000089611 22 6 -0.000029679 0.000030128 -0.000226306 23 6 0.000006773 -0.000014438 0.000085165 24 6 -0.000219700 0.000091120 0.000073698 25 6 -0.000048886 0.000009325 0.000057657 26 6 0.000089949 0.000101923 -0.000077401 27 6 -0.000043389 -0.000092830 -0.000082895 28 6 0.000272808 -0.000078263 -0.000236148 29 6 0.000005682 -0.000001336 0.000010617 30 6 0.000013593 -0.000037323 0.000033159 31 6 0.000184732 0.000074920 -0.000103665 32 1 0.000042144 0.000020562 0.000016849 33 1 -0.000027015 -0.000052823 -0.000090521 34 1 0.000164026 0.000191099 -0.000262246 35 1 -0.000093377 0.000236836 -0.000156242 36 1 0.000011953 0.000006902 0.000004031 37 1 -0.000036575 0.000046347 -0.000017824 38 1 0.000053342 -0.000026586 0.000025601 39 1 0.000029947 -0.000008056 0.000047593 40 1 -0.000043926 0.000049900 -0.000023699 41 1 -0.000023964 0.000064547 0.000023626 42 1 0.000037049 -0.000021043 0.000010235 43 1 -0.000032748 -0.000001714 0.000025328 44 1 0.000060136 -0.000039509 0.000025604 45 1 0.000014466 -0.000016632 0.000120912 46 1 0.000015014 0.000039449 0.000007732 47 1 -0.000000910 -0.000042747 0.000006988 48 1 0.000041362 0.000000675 -0.000002645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622096 RMS 0.000159205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528015 RMS 0.000118839 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= -1.05D-07 DEPred=-1.48D-05 R= 7.12D-03 Trust test= 7.12D-03 RLast= 5.15D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00330 0.00691 0.00772 0.00930 Eigenvalues --- 0.01153 0.01204 0.01313 0.01553 0.01680 Eigenvalues --- 0.01695 0.01707 0.01779 0.01802 0.02006 Eigenvalues --- 0.02059 0.02066 0.02127 0.02135 0.02146 Eigenvalues --- 0.02169 0.02170 0.02178 0.02186 0.02200 Eigenvalues --- 0.02204 0.02208 0.02217 0.02229 0.02231 Eigenvalues --- 0.02244 0.02245 0.02279 0.02361 0.02464 Eigenvalues --- 0.02517 0.02550 0.02957 0.04350 0.04577 Eigenvalues --- 0.05034 0.05403 0.05539 0.05600 0.05646 Eigenvalues --- 0.05918 0.06657 0.07569 0.09431 0.12502 Eigenvalues --- 0.15583 0.15979 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16307 0.16528 Eigenvalues --- 0.17084 0.19146 0.20850 0.21998 0.22061 Eigenvalues --- 0.22406 0.22951 0.23154 0.23492 0.23707 Eigenvalues --- 0.23956 0.23987 0.24598 0.24825 0.24977 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25175 Eigenvalues --- 0.26331 0.27236 0.28003 0.29162 0.29876 Eigenvalues --- 0.30649 0.31472 0.33226 0.34420 0.34450 Eigenvalues --- 0.34496 0.34581 0.34693 0.34964 0.35287 Eigenvalues --- 0.35355 0.35360 0.35391 0.35425 0.35435 Eigenvalues --- 0.35639 0.35859 0.35875 0.35896 0.36100 Eigenvalues --- 0.38658 0.40544 0.40968 0.41612 0.42315 Eigenvalues --- 0.42968 0.43174 0.45104 0.45264 0.45352 Eigenvalues --- 0.46555 0.46678 0.46862 0.46913 0.47474 Eigenvalues --- 0.47749 0.47837 0.47975 0.49350 0.52105 Eigenvalues --- 0.52919 0.53353 0.54238 0.56263 0.59122 Eigenvalues --- 0.62608 0.64293 1.26107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.52936997D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30801 -2.00000 0.82933 0.62798 0.37180 RFO-DIIS coefs: 0.86288 Iteration 1 RMS(Cart)= 0.00817099 RMS(Int)= 0.00002494 Iteration 2 RMS(Cart)= 0.00004102 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28317 -0.00000 0.00094 -0.00088 0.00006 3.28323 R2 3.24241 0.00004 0.00012 0.00001 0.00013 3.24254 R3 2.56408 0.00021 0.00030 0.00002 0.00032 2.56440 R4 2.54021 -0.00031 -0.00097 0.00052 -0.00045 2.53976 R5 2.65170 -0.00027 -0.00083 0.00053 -0.00030 2.65140 R6 1.84659 -0.00034 -0.00097 0.00036 -0.00061 1.84598 R7 2.54910 0.00014 0.00036 -0.00037 -0.00001 2.54909 R8 2.54383 0.00001 0.00044 -0.00017 0.00026 2.54410 R9 2.72284 -0.00036 -0.00068 -0.00000 -0.00068 2.72216 R10 2.49679 0.00006 -0.00006 0.00011 0.00005 2.49684 R11 2.56667 -0.00014 -0.00008 -0.00012 -0.00020 2.56647 R12 2.49467 0.00005 -0.00032 0.00004 -0.00028 2.49440 R13 2.46290 -0.00020 -0.00033 0.00008 -0.00026 2.46264 R14 2.60036 -0.00012 -0.00001 -0.00023 -0.00025 2.60011 R15 2.19768 -0.00018 -0.00007 -0.00005 -0.00012 2.19755 R16 2.04344 0.00005 0.00006 -0.00006 0.00000 2.04344 R17 2.04218 0.00006 0.00006 0.00006 0.00012 2.04230 R18 2.93778 -0.00004 0.00061 -0.00088 -0.00028 2.93751 R19 2.06146 -0.00008 -0.00005 0.00015 0.00010 2.06157 R20 2.06201 0.00012 0.00003 0.00023 0.00026 2.06227 R21 2.95471 -0.00053 0.00036 -0.00104 -0.00068 2.95403 R22 2.87232 0.00019 0.00033 0.00009 0.00042 2.87274 R23 2.89691 -0.00003 -0.00009 0.00013 0.00003 2.89694 R24 2.83831 -0.00032 0.00024 -0.00094 -0.00070 2.83761 R25 2.06604 0.00025 0.00021 0.00011 0.00032 2.06637 R26 2.06401 -0.00001 -0.00007 0.00004 -0.00003 2.06398 R27 2.06574 0.00003 -0.00004 0.00014 0.00011 2.06584 R28 2.06569 0.00000 0.00009 -0.00014 -0.00005 2.06564 R29 2.59154 0.00008 -0.00004 0.00018 0.00013 2.59167 R30 2.04266 -0.00000 0.00002 -0.00005 -0.00003 2.04262 R31 2.77234 -0.00007 -0.00007 -0.00005 -0.00013 2.77221 R32 2.70143 0.00011 -0.00002 0.00030 0.00028 2.70171 R33 2.65082 -0.00014 -0.00004 -0.00027 -0.00031 2.65051 R34 2.65032 -0.00017 0.00006 -0.00047 -0.00041 2.64991 R35 2.61899 -0.00002 -0.00018 0.00020 0.00002 2.61901 R36 2.05150 0.00004 0.00008 0.00002 0.00010 2.05160 R37 2.65053 -0.00009 0.00011 -0.00037 -0.00026 2.65027 R38 2.05064 0.00002 0.00008 -0.00005 0.00003 2.05067 R39 2.64884 -0.00009 0.00002 -0.00022 -0.00020 2.64864 R40 2.62054 -0.00000 -0.00019 0.00026 0.00007 2.62060 R41 2.05076 0.00001 0.00009 -0.00009 0.00000 2.05076 R42 2.04977 0.00002 0.00002 0.00002 0.00004 2.04981 R43 2.63540 0.00004 0.00012 -0.00013 -0.00002 2.63538 R44 2.63899 0.00000 -0.00013 0.00021 0.00008 2.63907 R45 2.62224 0.00006 0.00021 -0.00015 0.00006 2.62230 R46 2.04658 -0.00004 -0.00002 -0.00004 -0.00006 2.04652 R47 2.62309 -0.00004 0.00025 -0.00035 -0.00010 2.62299 R48 2.63016 0.00003 -0.00011 0.00016 0.00005 2.63022 R49 2.04971 -0.00001 0.00005 -0.00009 -0.00004 2.04968 R50 2.61992 -0.00006 -0.00002 -0.00010 -0.00012 2.61980 R51 2.05029 0.00001 0.00002 0.00001 0.00003 2.05032 A1 1.56364 -0.00013 0.00006 -0.00043 -0.00037 1.56327 A2 1.85444 0.00014 0.00030 0.00182 0.00211 1.85655 A3 1.91622 -0.00025 -0.00087 0.00059 -0.00027 1.91595 A4 2.10589 0.00024 -0.00076 0.00092 0.00017 2.10606 A5 2.25613 0.00001 0.00133 -0.00123 0.00011 2.25624 A6 1.78361 0.00036 0.00122 -0.00094 0.00028 1.78389 A7 1.78306 0.00033 0.00106 -0.00075 0.00030 1.78336 A8 1.96289 -0.00010 0.00006 -0.00034 -0.00028 1.96261 A9 2.01382 -0.00040 -0.00130 0.00101 -0.00029 2.01353 A10 2.12014 0.00022 0.00076 -0.00056 0.00020 2.12034 A11 2.14919 0.00018 0.00053 -0.00044 0.00010 2.14929 A12 1.92798 -0.00004 -0.00012 0.00010 -0.00001 1.92796 A13 2.14382 -0.00000 -0.00035 0.00050 0.00016 2.14398 A14 2.21135 0.00004 0.00046 -0.00060 -0.00014 2.21122 A15 1.94296 -0.00030 -0.00091 0.00018 -0.00073 1.94224 A16 1.90768 0.00007 0.00128 -0.00121 0.00007 1.90775 A17 1.86153 0.00009 -0.00039 0.00033 -0.00006 1.86147 A18 1.93331 0.00009 -0.00035 0.00037 0.00002 1.93333 A19 1.91783 0.00009 0.00061 -0.00036 0.00025 1.91808 A20 1.89870 -0.00004 -0.00023 0.00070 0.00047 1.89916 A21 1.91883 -0.00020 0.00060 -0.00125 -0.00065 1.91818 A22 1.93085 -0.00005 -0.00028 -0.00021 -0.00048 1.93037 A23 1.87045 0.00021 -0.00003 0.00071 0.00068 1.87113 A24 1.91217 0.00013 0.00058 -0.00028 0.00030 1.91247 A25 1.90060 0.00021 -0.00029 0.00089 0.00060 1.90120 A26 1.93038 -0.00030 -0.00059 0.00016 -0.00043 1.92994 A27 1.93852 0.00012 -0.00067 0.00077 0.00011 1.93863 A28 1.91609 -0.00025 0.00041 -0.00116 -0.00074 1.91535 A29 1.88984 -0.00002 -0.00018 -0.00001 -0.00019 1.88965 A30 1.91486 0.00000 0.00062 -0.00136 -0.00073 1.91412 A31 1.90987 -0.00002 -0.00008 0.00071 0.00063 1.91049 A32 1.89396 0.00018 -0.00012 0.00109 0.00097 1.89493 A33 1.91965 -0.00007 -0.00054 0.00020 -0.00033 1.91932 A34 1.93086 0.00005 0.00028 0.00005 0.00033 1.93119 A35 1.92755 0.00000 -0.00005 0.00016 0.00011 1.92766 A36 1.89868 0.00001 0.00031 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2.10297 0.00003 0.00018 0.00009 0.00027 2.10324 A56 2.09080 -0.00010 -0.00032 -0.00022 -0.00054 2.09026 A57 2.09249 0.00009 0.00008 0.00019 0.00027 2.09276 A58 2.09504 0.00006 0.00018 0.00014 0.00032 2.09536 A59 2.09565 -0.00015 -0.00026 -0.00033 -0.00059 2.09506 A60 2.08958 0.00010 0.00022 0.00022 0.00043 2.09001 A61 2.09114 -0.00010 -0.00033 -0.00023 -0.00056 2.09059 A62 2.10246 0.00001 0.00011 0.00002 0.00012 2.10259 A63 2.10685 -0.00001 -0.00009 0.00004 -0.00006 2.10679 A64 2.08156 -0.00006 -0.00031 -0.00011 -0.00042 2.08114 A65 2.09475 0.00007 0.00040 0.00008 0.00048 2.09523 A66 2.09865 0.00018 0.00044 -0.00035 0.00010 2.09875 A67 2.13731 -0.00016 -0.00043 0.00040 -0.00002 2.13729 A68 2.04642 -0.00002 0.00004 -0.00007 -0.00002 2.04641 A69 2.09411 0.00001 0.00017 -0.00012 0.00005 2.09417 A70 2.08660 -0.00003 -0.00038 0.00022 -0.00016 2.08644 A71 2.10243 0.00003 0.00019 -0.00010 0.00009 2.10253 A72 2.07210 0.00006 0.00044 -0.00027 0.00018 2.07228 A73 2.07681 -0.00003 0.00006 -0.00016 -0.00011 2.07670 A74 2.13428 -0.00003 -0.00050 0.00043 -0.00007 2.13421 A75 2.06449 0.00001 0.00036 -0.00034 0.00003 2.06452 A76 2.09820 -0.00005 -0.00060 0.00035 -0.00024 2.09795 A77 2.12049 0.00004 0.00023 -0.00002 0.00022 2.12071 A78 2.08191 0.00001 -0.00008 0.00013 0.00005 2.08196 A79 2.12025 0.00004 0.00031 -0.00011 0.00019 2.12044 A80 2.08102 -0.00005 -0.00023 -0.00002 -0.00024 2.08078 A81 2.08418 -0.00004 -0.00005 0.00026 0.00021 2.08440 A82 2.05378 0.00002 0.00007 -0.00021 -0.00014 2.05364 A83 2.14515 0.00002 -0.00000 -0.00004 -0.00004 2.14510 A84 3.14193 -0.00013 -0.00189 -0.00069 -0.00258 3.13935 A85 3.14324 0.00002 0.00129 -0.00202 -0.00072 3.14252 D1 -0.00073 0.00005 0.00209 -0.00263 -0.00053 -0.00126 D2 3.13750 0.00007 0.00208 -0.00105 0.00104 3.13855 D3 0.00914 -0.00006 -0.00202 0.00206 0.00004 0.00918 D4 -3.10768 -0.00002 -0.00029 0.00048 0.00019 -3.10748 D5 1.24205 -0.00014 -0.01115 0.00804 -0.00311 1.23894 D6 -0.87223 -0.00014 -0.01209 0.00935 -0.00274 -0.87497 D7 -2.97803 0.00012 -0.01119 0.00883 -0.00235 -2.98038 D8 0.01073 -0.00001 -0.00002 0.00017 0.00016 0.01088 D9 3.05508 -0.00000 -0.00255 0.00280 0.00023 3.05530 D10 -0.01321 0.00003 -0.00004 0.00019 0.00016 -0.01305 D11 3.13647 -0.00004 -0.00083 -0.00063 -0.00146 3.13502 D12 -3.04672 0.00000 0.00301 -0.00291 0.00008 -3.04664 D13 0.10297 -0.00006 0.00221 -0.00373 -0.00153 0.10143 D14 -1.57702 -0.00001 -0.00273 0.00336 0.00063 -1.57639 D15 2.56484 0.00003 -0.00256 0.00360 0.00105 2.56589 D16 0.51495 -0.00001 -0.00274 0.00323 0.00049 0.51544 D17 1.44630 -0.00001 -0.00602 0.00672 0.00069 1.44700 D18 -0.69502 0.00003 -0.00585 0.00696 0.00111 -0.69391 D19 -2.74492 -0.00002 -0.00603 0.00659 0.00055 -2.74436 D20 -0.00522 -0.00001 0.00006 -0.00049 -0.00043 -0.00564 D21 3.12881 0.00000 -0.00030 0.00025 -0.00005 3.12876 D22 -0.00232 0.00002 -0.00009 0.00060 0.00052 -0.00180 D23 -3.13620 0.00001 0.00028 -0.00015 0.00013 -3.13607 D24 0.00916 -0.00002 0.00007 -0.00046 -0.00038 0.00877 D25 -3.14091 0.00004 0.00090 0.00041 0.00131 -3.13961 D26 -0.00799 -0.00002 -0.00155 0.00243 0.00087 -0.00712 D27 3.13697 -0.00005 -0.00156 0.00084 -0.00070 3.13626 D28 0.01545 -0.00002 -0.00005 -0.00080 -0.00085 0.01460 D29 -3.13852 -0.00001 0.00038 -0.00090 -0.00051 -3.13904 D30 0.90905 0.00015 -0.00075 -0.00033 -0.00107 0.90798 D31 3.03449 0.00005 -0.00032 -0.00157 -0.00189 3.03260 D32 -1.13535 -0.00011 -0.00088 -0.00099 -0.00187 -1.13722 D33 3.03557 0.00010 0.00002 -0.00149 -0.00147 3.03410 D34 -1.12217 -0.00000 0.00044 -0.00273 -0.00229 -1.12446 D35 0.99117 -0.00017 -0.00011 -0.00215 -0.00227 0.98890 D36 -1.14924 0.00017 -0.00010 -0.00062 -0.00071 -1.14995 D37 0.97621 0.00007 0.00033 -0.00186 -0.00153 0.97467 D38 3.08955 -0.00009 -0.00023 -0.00128 -0.00151 3.08804 D39 -1.03174 -0.00007 0.00054 -0.00161 -0.00108 -1.03282 D40 1.08910 -0.00016 0.00118 -0.00360 -0.00242 1.08667 D41 -3.12919 -0.00011 0.00116 -0.00295 -0.00179 -3.13098 D42 3.13322 0.00012 -0.00042 0.00026 -0.00015 3.13307 D43 -1.02912 0.00003 0.00022 -0.00172 -0.00150 -1.03062 D44 1.03578 0.00009 0.00021 -0.00107 -0.00086 1.03491 D45 1.03799 -0.00003 -0.00006 -0.00076 -0.00081 1.03717 D46 -3.12436 -0.00012 0.00058 -0.00274 -0.00216 -3.12652 D47 -1.05946 -0.00006 0.00056 -0.00209 -0.00153 -1.06099 D48 -0.03255 -0.00016 -0.01095 0.00084 -0.01011 -0.04265 D49 -3.12983 -0.00027 -0.01290 0.00110 -0.01180 3.14155 D50 2.04238 -0.00016 -0.01041 0.00024 -0.01017 2.03221 D51 -1.05490 -0.00027 -0.01236 0.00050 -0.01187 -1.06677 D52 -2.13864 -0.00006 -0.01024 0.00055 -0.00969 -2.14833 D53 1.04726 -0.00016 -0.01220 0.00081 -0.01139 1.03587 D54 1.00414 -0.00010 0.00064 -0.00224 -0.00160 1.00254 D55 3.10211 -0.00011 0.00085 -0.00255 -0.00170 3.10041 D56 -1.08503 -0.00007 0.00118 -0.00234 -0.00115 -1.08619 D57 -1.11742 0.00014 0.00013 -0.00038 -0.00025 -1.11766 D58 0.98055 0.00013 0.00034 -0.00069 -0.00035 0.98021 D59 3.07659 0.00017 0.00068 -0.00048 0.00020 3.07679 D60 3.08967 -0.00007 -0.00005 -0.00132 -0.00137 3.08830 D61 -1.09555 -0.00008 0.00016 -0.00163 -0.00147 -1.09702 D62 1.00049 -0.00003 0.00049 -0.00141 -0.00092 0.99957 D63 2.34879 -0.00005 -0.00035 -0.00273 -0.00309 2.34571 D64 -0.79649 -0.00002 -0.00036 -0.00100 -0.00136 -0.79785 D65 -1.79943 -0.00007 -0.00050 -0.00341 -0.00391 -1.80335 D66 1.33848 -0.00004 -0.00051 -0.00168 -0.00219 1.33629 D67 0.28645 0.00001 -0.00030 -0.00270 -0.00300 0.28344 D68 -2.85883 0.00005 -0.00031 -0.00096 -0.00127 -2.86011 D69 -0.01566 0.00006 0.00162 -0.00119 0.00043 -0.01523 D70 3.13936 0.00004 0.00115 -0.00109 0.00007 3.13943 D71 3.09869 0.00001 -0.00027 0.00053 0.00026 3.09895 D72 -0.02947 -0.00001 -0.00073 0.00063 -0.00010 -0.02957 D73 2.85163 -0.00000 -0.00116 0.00226 0.00111 2.85274 D74 -0.28849 -0.00000 -0.00124 0.00243 0.00119 -0.28729 D75 -0.30404 0.00002 -0.00067 0.00216 0.00149 -0.30255 D76 2.83903 0.00002 -0.00075 0.00232 0.00157 2.84060 D77 3.13106 -0.00001 -0.00043 0.00024 -0.00019 3.13087 D78 -0.03176 -0.00001 -0.00071 0.00022 -0.00049 -0.03225 D79 -0.01200 -0.00001 -0.00034 0.00007 -0.00027 -0.01228 D80 3.10837 -0.00001 -0.00063 0.00006 -0.00057 3.10780 D81 -3.13444 0.00001 0.00036 -0.00020 0.00016 -3.13428 D82 -0.00051 0.00001 0.00049 0.00017 0.00066 0.00015 D83 0.00859 0.00001 0.00029 -0.00004 0.00025 0.00884 D84 -3.14066 0.00001 0.00041 0.00033 0.00074 -3.13992 D85 0.00690 0.00000 0.00011 -0.00005 0.00006 0.00697 D86 3.13799 -0.00000 0.00004 -0.00011 -0.00007 3.13792 D87 -3.11369 0.00001 0.00040 -0.00004 0.00037 -3.11332 D88 0.01740 0.00001 0.00033 -0.00010 0.00023 0.01763 D89 3.13979 0.00000 0.00025 -0.00017 0.00008 3.13987 D90 0.00171 0.00000 0.00018 -0.00000 0.00018 0.00189 D91 0.00863 0.00001 0.00032 -0.00010 0.00021 0.00884 D92 -3.12945 0.00001 0.00025 0.00006 0.00031 -3.12914 D93 3.14005 -0.00000 -0.00031 0.00020 -0.00011 3.13994 D94 0.00149 -0.00001 -0.00033 -0.00002 -0.00035 0.00114 D95 -0.00507 -0.00000 -0.00024 0.00003 -0.00021 -0.00527 D96 3.13956 -0.00001 -0.00027 -0.00018 -0.00045 3.13911 D97 -0.00016 -0.00000 0.00001 -0.00001 -0.00001 -0.00016 D98 -3.13403 -0.00001 -0.00012 -0.00038 -0.00050 -3.13453 D99 3.13838 0.00000 0.00003 0.00020 0.00023 3.13862 D100 0.00450 -0.00000 -0.00009 -0.00017 -0.00026 0.00425 D101 -3.09981 -0.00003 -0.00042 -0.00039 -0.00080 -3.10061 D102 0.03217 -0.00007 -0.00158 -0.00007 -0.00165 0.03052 D103 -0.00027 0.00007 0.00143 -0.00062 0.00081 0.00054 D104 3.13171 0.00002 0.00026 -0.00030 -0.00004 3.13167 D105 -0.03037 -0.00014 -0.00178 0.00017 -0.00160 -0.03197 D106 3.09758 0.00005 0.00034 0.00081 0.00115 3.09873 D107 -3.12891 -0.00025 -0.00368 0.00043 -0.00325 -3.13216 D108 -0.00096 -0.00005 -0.00156 0.00107 -0.00050 -0.00146 D109 3.14058 -0.00003 -0.00046 0.00021 -0.00025 3.14032 D110 0.00130 -0.00003 -0.00029 -0.00018 -0.00047 0.00083 D111 0.00868 0.00002 0.00072 -0.00011 0.00061 0.00929 D112 -3.13059 0.00002 0.00089 -0.00050 0.00039 -3.13020 D113 -3.14034 -0.00003 -0.00063 0.00018 -0.00045 -3.14079 D114 -0.00061 0.00001 0.00015 -0.00012 0.00003 -0.00058 D115 -0.00108 -0.00003 -0.00080 0.00057 -0.00023 -0.00131 D116 3.13866 0.00002 -0.00002 0.00027 0.00024 3.13890 D117 -0.00015 0.00004 0.00069 -0.00014 0.00055 0.00040 D118 3.14034 0.00008 0.00137 -0.00028 0.00109 3.14143 D119 -3.13986 -0.00000 -0.00010 0.00017 0.00007 -3.13980 D120 0.00063 0.00004 0.00058 0.00002 0.00061 0.00123 D121 3.12936 0.00019 0.00258 -0.00007 0.00252 3.13187 D122 0.00119 -0.00000 0.00050 -0.00069 -0.00019 0.00100 D123 -0.01116 0.00015 0.00192 0.00007 0.00199 -0.00917 D124 -3.13933 -0.00004 -0.00016 -0.00055 -0.00071 -3.14005 Item Value Threshold Converged? Maximum Force 0.000528 0.000002 NO RMS Force 0.000119 0.000001 NO Maximum Displacement 0.046763 0.000006 NO RMS Displacement 0.008173 0.000004 NO Predicted change in Energy=-1.153818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999868 7.965305 6.690948 2 9 0 -2.043180 10.784821 2.820903 3 9 0 2.439278 9.514781 0.034479 4 8 0 1.045998 8.398580 4.479873 5 7 0 1.091701 11.135060 5.112522 6 7 0 2.080516 10.839457 5.981110 7 7 0 2.763071 12.412087 4.501678 8 7 0 -0.526219 7.366600 6.472199 9 7 0 3.821475 4.301133 11.926909 10 6 0 3.055741 11.632992 5.574917 11 6 0 1.518035 12.063498 4.235762 12 6 0 -0.148420 10.402462 5.133903 13 6 0 -0.090927 9.168218 4.190671 14 6 0 -1.390249 8.316347 4.362988 15 6 0 -1.374897 7.094198 3.437682 16 6 0 -1.517214 7.868025 5.790465 17 6 0 -2.203984 7.284327 8.050020 18 6 0 -0.886834 7.037262 7.758532 19 6 0 3.024429 4.768138 11.220545 20 6 0 0.115669 6.462234 8.662073 21 6 0 -0.088895 6.428514 10.049253 22 6 0 0.859839 5.871255 10.891953 23 6 0 2.042210 5.341999 10.354564 24 6 0 2.262366 5.379622 8.970876 25 6 0 1.304478 5.935961 8.136580 26 6 0 0.045495 9.650285 2.755407 27 6 0 1.187330 9.342243 2.016360 28 6 0 1.328008 9.825936 0.723355 29 6 0 0.362947 10.620434 0.119986 30 6 0 -0.781671 10.934535 0.846927 31 6 0 -0.919627 10.448867 2.138063 32 1 0 4.013022 11.654117 6.077375 33 1 0 0.894854 12.449678 3.441716 34 1 0 0.878790 7.974189 5.343685 35 1 0 -2.248962 8.947651 4.118542 36 1 0 -2.742428 7.084256 8.965670 37 1 0 -0.988517 6.859177 10.478054 38 1 0 0.699153 5.850257 11.964952 39 1 0 3.179783 4.970968 8.559733 40 1 0 1.466931 5.961685 7.064408 41 1 0 1.963842 8.733138 2.462281 42 1 0 0.508821 10.982356 -0.892033 43 1 0 -1.568725 11.551581 0.426234 44 1 0 -0.965340 11.067861 4.851019 45 1 0 -0.301076 10.075940 6.163967 46 1 0 -0.490442 6.485571 3.638274 47 1 0 -2.266632 6.481362 3.593640 48 1 0 -1.349031 7.408051 2.390938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882844 0.000000 3 F 8.734630 5.428590 0.000000 4 O 4.630941 4.241385 4.790476 0.000000 5 N 5.411074 3.898931 5.497980 2.809031 0.000000 6 N 5.880044 5.195649 6.102942 3.046608 1.348919 7 N 7.601199 5.345376 5.334332 4.365438 2.190297 8 N 2.554454 5.226601 7.406288 2.739747 4.320611 9 N 9.347308 12.623459 13.058425 8.941515 10.029461 10 C 7.167137 5.856875 5.963497 3.962273 2.078268 11 C 6.575300 4.039689 4.999543 3.703246 1.346278 12 C 4.061388 3.014347 5.786907 2.422794 1.440506 13 C 4.019991 2.881139 4.878111 1.403060 2.473234 14 C 2.851929 2.982903 5.902332 2.440435 3.829755 15 C 3.739398 3.801015 5.655877 2.940801 5.021729 16 C 1.737411 4.195549 7.176142 2.927319 4.235512 17 C 1.715879 6.294678 9.528048 4.954785 5.858206 18 C 2.542816 6.305673 8.767104 4.042107 5.263831 19 C 8.187264 11.508046 12.165570 7.907652 9.032225 20 C 3.981348 7.580544 9.442064 4.701675 5.948719 21 C 4.702522 8.662892 10.780186 6.015575 6.922189 22 C 6.077074 9.884963 11.560911 6.894694 7.820693 23 C 6.762128 10.152378 11.138848 6.696800 7.870327 24 C 6.290862 9.250734 9.848352 5.546420 7.027263 25 C 4.973479 7.935659 8.929712 4.416199 6.018375 26 C 5.253748 2.377819 3.626570 2.354051 2.975751 27 C 6.424979 3.628294 2.350531 2.641850 3.579044 28 C 7.602935 4.084615 1.343983 4.028437 4.586331 29 C 7.844474 3.620970 2.353919 4.940830 5.071620 30 C 6.920209 2.347424 3.612518 4.792675 4.663157 31 C 5.587865 1.357021 4.071834 3.681227 3.655641 32 H 7.947605 6.930936 6.600759 4.685484 3.120012 33 H 6.770227 3.433541 4.754801 4.184735 2.135078 34 H 4.105994 4.775143 5.744233 0.976851 3.176456 35 H 2.854144 2.258629 6.243460 3.359880 4.114946 36 H 2.452934 7.207031 10.607719 6.016810 6.779109 37 H 4.428457 8.669196 11.307974 6.518220 7.169339 38 H 6.780214 10.746345 12.601307 7.914585 8.662508 39 H 7.116636 9.696102 9.688887 5.739932 7.364739 40 H 4.909813 7.320577 7.936615 3.577075 5.542063 41 H 6.565791 4.515998 2.594461 2.241661 3.681526 42 H 8.883416 4.509725 2.595933 5.985134 6.034711 43 H 7.359088 2.558802 4.512884 5.762827 5.404873 44 H 4.141316 2.315863 6.099389 3.362780 2.074685 45 H 3.466405 3.835820 6.737586 2.732090 2.041348 46 H 4.219674 4.643559 5.544972 2.593944 5.127801 47 H 3.511843 4.377992 6.634369 3.928696 5.936524 48 H 4.639599 3.474088 4.933811 3.328807 5.220612 6 7 8 9 10 6 N 0.000000 7 N 2.264457 0.000000 8 N 4.370008 6.337138 0.000000 9 N 9.007393 11.047255 7.619278 0.000000 10 C 1.321270 1.358119 5.642486 9.730894 0.000000 11 C 2.204745 1.319977 5.589407 11.167537 2.084038 12 C 2.424228 3.593756 3.339195 9.956465 3.460541 13 C 3.273206 4.331825 2.939503 9.942072 4.229984 14 C 4.585915 5.834757 2.469278 10.024814 5.677653 15 C 5.695250 6.821643 3.162712 10.337817 6.693204 16 C 4.670055 6.374191 1.303173 8.881456 5.927340 17 C 5.939383 7.972219 2.304600 7.761177 7.259595 18 C 5.140144 7.267575 1.375921 6.857838 6.436832 19 C 8.074872 10.180443 6.473477 1.162895 8.888212 20 C 5.496204 7.727766 2.454679 5.390965 6.701589 21 C 6.380639 8.643636 3.723785 4.831390 7.549504 22 C 7.091506 9.340256 4.867386 3.508234 8.141896 23 C 7.024999 9.206632 5.076278 2.592576 7.965480 24 C 6.227485 8.347455 4.238830 3.511707 7.160071 25 C 5.412260 7.568369 2.858032 4.834721 6.487311 26 C 3.995072 4.249968 4.399615 11.268891 4.576281 27 C 4.331129 4.252495 5.166616 11.426745 4.626210 28 C 5.407170 4.798261 6.521940 12.738149 5.457854 29 C 6.111529 5.307527 7.192264 13.831067 6.167065 30 C 5.878860 5.301468 6.666265 13.709740 6.129231 31 C 4.891056 4.796163 5.332904 12.493765 5.386806 32 H 2.099409 2.149353 6.256468 9.397877 1.081340 33 H 3.232202 2.148293 6.086128 12.122804 3.144353 34 H 3.171784 4.894326 1.901778 8.092563 4.263733 35 H 5.078628 6.104881 3.317720 10.927530 6.121434 36 H 6.802200 8.866991 3.347940 7.720073 8.112150 37 H 6.744190 8.979214 4.064243 5.637268 7.948968 38 H 7.912436 10.149769 5.828479 3.485703 8.934544 39 H 6.503602 8.485971 4.881732 3.492609 7.301169 40 H 5.034151 7.060825 2.509412 5.652010 6.075082 41 H 4.102724 4.281655 4.913988 10.614737 4.392026 42 H 7.052002 6.018130 8.269033 14.830296 6.980800 43 H 6.684365 6.009507 7.426612 14.624937 6.921073 44 H 3.256764 3.978696 4.064527 10.898184 4.124620 45 H 2.507664 4.196401 2.736095 9.140860 3.746947 46 H 5.572704 6.815748 2.967933 9.595096 6.543848 47 H 6.602325 7.829173 3.478331 10.548071 7.667621 48 H 6.035368 6.812120 4.163583 11.283696 6.884029 11 12 13 14 15 11 C 0.000000 12 C 2.518486 0.000000 13 C 3.312617 1.554461 0.000000 14 C 4.745044 2.547219 1.563208 0.000000 15 C 5.805164 3.914846 2.552868 1.532995 0.000000 16 C 5.406647 2.954325 2.506819 1.501599 2.480856 17 C 7.158384 4.738337 4.786297 3.914260 4.690116 18 C 6.592143 4.331108 4.231321 3.663223 4.348700 19 C 10.211694 8.880303 8.859192 8.894113 9.237834 20 C 7.275508 5.295575 5.230533 4.918094 5.469499 21 C 8.254208 6.321113 6.467533 6.131154 6.768294 22 C 9.114932 7.396185 7.528686 7.325896 7.877550 23 C 9.104562 7.593579 7.561998 7.518477 7.911389 24 C 8.224934 6.764848 6.537722 6.572563 6.840006 25 C 7.266959 5.574640 5.288180 5.212273 5.531745 26 C 3.191147 2.502123 1.520191 2.534772 3.002765 27 C 3.527087 3.553501 2.528211 3.633600 3.693085 28 C 4.168908 4.686700 3.803715 4.786932 4.704855 29 C 4.511793 5.044638 4.345734 5.136690 5.144079 30 C 4.248224 4.366037 3.844167 4.425829 4.670344 31 C 3.598551 3.093861 2.557343 3.117598 3.626304 32 H 3.127954 4.446839 5.155748 6.578387 7.535948 33 H 1.080739 2.853597 3.507232 4.811951 5.816611 34 H 4.284691 2.644934 1.922368 2.495471 3.079990 35 H 4.890041 2.749492 2.170476 1.093474 2.159363 36 H 8.081858 5.694015 5.845852 4.952890 5.694637 37 H 8.504938 6.466883 6.757850 6.299108 7.054882 38 H 9.950643 8.252525 8.489555 8.260572 8.863599 39 H 8.471252 7.232867 6.884995 7.049072 7.175557 40 H 6.725769 5.104577 4.578989 4.583184 4.744651 41 H 3.799378 3.792869 2.720055 3.877671 3.845090 42 H 5.336821 6.089347 5.429978 6.191068 6.116584 43 H 4.929772 5.049742 4.694176 5.098689 5.382811 44 H 2.745356 1.090934 2.193012 2.826580 4.237364 45 H 3.313235 1.091307 2.182205 2.743353 4.180491 46 H 5.958544 4.206652 2.767915 2.164857 1.092211 47 H 6.774678 4.715322 3.508466 2.174192 1.093198 48 H 5.770323 4.234598 2.814258 2.171562 1.093090 16 17 18 19 20 16 C 0.000000 17 C 2.432683 0.000000 18 C 2.227293 1.371455 0.000000 19 C 7.727975 6.612090 5.694948 0.000000 20 C 3.590082 2.535988 1.466989 4.228076 0.000000 21 C 4.716945 3.033637 2.500937 3.717735 1.402588 22 C 5.971822 4.411390 3.772104 2.451590 2.423925 23 C 6.315165 5.207084 4.265278 1.429683 2.798395 24 C 5.531039 4.942080 3.759656 2.452685 2.423987 25 C 4.147177 3.759640 2.481458 3.719258 1.402274 26 C 3.850985 6.220196 5.720873 10.216064 6.712473 27 C 4.871524 7.220878 6.525920 10.440996 7.321777 28 C 6.132235 8.521430 7.885172 11.774980 8.706750 29 C 6.577620 8.977983 8.529270 12.827909 9.503632 30 C 5.863708 8.199484 7.935369 12.653963 9.048933 31 C 4.511972 6.827526 6.574936 11.415679 7.715425 32 H 6.708228 7.850959 6.939036 8.651370 6.987537 33 H 5.685617 7.584201 7.148675 11.137833 7.981775 34 H 2.439614 4.159766 3.134764 7.029937 3.725595 35 H 2.120465 4.269097 4.330647 9.783426 5.693193 36 H 3.492474 1.080910 2.214186 6.611014 2.940715 37 H 4.823981 2.748356 2.727243 4.585572 2.162078 38 H 6.863524 5.080497 4.649549 2.670587 3.409396 39 H 6.174429 5.881869 4.631293 2.673049 3.409273 40 H 3.763268 4.024479 2.679344 4.596066 2.151509 41 H 4.893157 7.119877 6.249210 9.672293 6.856396 42 H 7.645891 10.049628 9.609573 13.844108 10.576720 43 H 6.507396 8.759858 8.637514 13.550989 9.826885 44 H 3.380247 5.107149 4.970465 9.806917 6.074908 45 H 2.548211 3.869283 3.481280 8.049890 4.412831 46 H 2.756332 4.799765 4.175885 8.531983 5.060284 47 H 2.703794 4.528576 4.422578 9.439287 5.600423 48 H 3.434624 5.724636 5.400201 10.200894 6.508997 21 22 23 24 25 21 C 0.000000 22 C 1.385920 0.000000 23 C 2.411501 1.402463 0.000000 24 C 2.791325 2.428852 1.401598 0.000000 25 C 2.417109 2.791769 2.411740 1.386763 0.000000 26 C 7.974840 9.008197 8.960770 7.860352 6.658699 27 C 8.639789 9.535784 9.287542 8.076099 7.005254 28 C 10.026090 10.920581 10.647815 9.416175 8.371880 29 C 10.787340 11.782906 11.637370 10.460027 9.332553 30 C 10.269711 11.368109 11.386216 10.301542 9.081674 31 C 8.912928 10.037510 10.117483 9.083483 7.829123 32 H 7.740056 8.158690 7.875359 7.127863 6.653859 33 H 8.993427 9.938959 9.981132 9.078953 8.039779 34 H 5.046573 5.933462 5.778485 4.669323 3.483655 35 H 6.795975 8.062751 8.384680 7.525161 6.151572 36 H 2.940304 4.261251 5.277997 5.287132 4.287590 37 H 1.085661 2.136286 3.391516 3.876713 3.404799 38 H 2.150651 1.085167 2.157656 3.410223 3.876879 39 H 3.876514 3.410559 2.157117 1.085215 2.151055 40 H 3.398209 3.876447 3.397070 2.146191 1.084714 41 H 8.190676 8.970428 8.590349 7.327824 6.360553 42 H 11.866191 12.849470 12.674812 11.477915 10.373766 43 H 11.001737 12.152996 12.254367 11.215224 9.961924 44 H 7.022346 8.174893 8.492341 7.729642 6.502567 45 H 5.333309 6.432803 6.742573 6.041968 4.858851 46 H 6.423796 7.403817 7.268469 6.102272 4.874276 47 H 6.813243 7.963192 8.097800 7.116201 5.804188 48 H 7.822866 8.916732 8.898788 7.775107 6.497735 26 27 28 29 30 26 C 0.000000 27 C 1.394586 0.000000 28 C 2.409342 1.387664 0.000000 29 C 2.826200 2.430969 1.388029 0.000000 30 C 2.444544 2.789253 2.386421 1.391852 0.000000 31 C 1.396534 2.383002 2.727876 2.397304 1.386340 32 H 5.549062 5.460874 6.262354 7.062721 7.131933 33 H 3.004835 3.431230 3.802780 3.829223 3.440833 34 H 3.194192 3.610798 4.997821 5.878412 5.633969 35 H 2.759776 4.047589 5.009330 5.060506 4.099282 36 H 7.274915 8.296651 9.592759 10.019683 9.196913 37 H 8.276397 9.082962 10.455721 11.102391 10.459920 38 H 9.984147 10.554940 11.940477 12.773834 12.314755 39 H 8.087643 8.117490 9.402585 10.539467 10.523527 40 H 5.847541 6.081870 7.427024 8.434911 8.272999 41 H 2.146425 1.082971 2.149967 3.407506 3.872126 42 H 3.910614 3.407212 2.148919 1.084642 2.166019 43 H 3.412577 3.873695 3.384848 2.166144 1.084981 44 H 2.724499 3.955634 4.882564 4.934289 4.010519 45 H 3.452473 4.467248 5.684776 6.104679 5.407316 46 H 3.328979 3.688645 4.791822 5.495791 5.260201 47 H 4.011314 4.754188 5.687367 6.009399 5.438776 48 H 2.665549 3.211625 3.974108 4.290395 3.891266 31 32 33 34 35 31 C 0.000000 32 H 6.426651 0.000000 33 H 2.999184 4.159638 0.000000 34 H 4.431065 4.889129 4.862894 0.000000 35 H 2.818346 7.097494 4.754563 3.497346 0.000000 36 H 7.826840 8.652282 8.516551 5.198460 5.216359 37 H 9.079982 8.208094 9.182093 5.576005 6.811303 38 H 10.969749 8.906743 10.781289 6.955899 8.935960 39 H 9.383516 7.177803 9.345913 4.965569 8.062844 40 H 7.078088 6.313524 7.452866 2.712374 5.603747 41 H 3.370940 5.079385 3.989323 3.171093 4.531769 42 H 3.392131 7.829644 4.591670 6.933262 6.070523 43 H 2.137210 7.943665 3.996115 6.555104 4.569060 44 H 2.783051 5.160594 2.712171 3.635153 2.584473 45 H 4.090181 4.594517 3.804672 2.546036 3.041555 46 H 4.259407 7.276282 6.126032 2.645602 3.063476 47 H 4.435563 8.506491 6.755655 3.896777 2.521590 48 H 3.081378 7.769845 5.617576 3.741979 2.482913 36 37 38 39 40 36 H 0.000000 37 H 2.326837 0.000000 38 H 4.728945 2.465159 0.000000 39 H 6.301060 4.961856 4.303741 0.000000 40 H 4.753280 4.299732 4.961575 2.480197 0.000000 41 H 8.195234 8.745329 10.010554 7.267142 5.395132 42 H 11.087836 12.186940 13.844736 11.515498 9.456747 43 H 9.708581 11.108302 13.068679 11.489413 9.193884 44 H 5.996458 7.026883 8.977859 8.252800 6.073554 45 H 4.770735 5.425080 7.246260 6.626976 4.567684 46 H 5.814724 6.868060 8.435184 6.323396 3.980473 47 H 5.426654 7.012238 8.903540 7.523749 5.124040 48 H 6.728559 8.113734 9.913804 8.031411 5.644727 41 42 43 44 45 41 H 0.000000 42 H 4.292725 0.000000 43 H 4.956626 2.525479 0.000000 44 H 4.442646 5.929848 4.491857 0.000000 45 H 4.542625 7.159934 6.058550 1.774538 0.000000 46 H 3.529594 6.460904 6.094617 4.763787 4.393829 47 H 4.924163 6.934216 6.018858 4.930552 4.836422 48 H 3.568763 5.196649 4.590987 4.426446 4.738310 46 47 48 46 H 0.000000 47 H 1.776755 0.000000 48 H 1.773130 1.774045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2332670 0.0739668 0.0661244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3513896845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2970286973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.003171 0.001690 -0.002841 Rot= 1.000000 -0.000089 0.000068 -0.000058 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2032 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2411 607. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25351951 A.U. after 9 cycles NFock= 9 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 0.000059448 -0.000115219 -0.000035092 2 9 0.000003278 0.000047439 0.000083394 3 9 -0.000104855 0.000038731 0.000061276 4 8 -0.000120415 -0.000027563 -0.000142433 5 7 -0.000291206 -0.000239895 -0.000126825 6 7 -0.000005195 0.000268739 -0.000188048 7 7 -0.000131484 -0.000166570 0.000165710 8 7 -0.000022591 -0.000099467 0.000019970 9 7 -0.000024312 -0.000025529 -0.000057476 10 6 0.000419355 -0.000005472 0.000135203 11 6 -0.000095906 0.000082731 -0.000029464 12 6 0.000033876 0.000135410 0.000017324 13 6 0.000161921 -0.000172342 0.000125638 14 6 0.000063249 0.000025737 0.000019995 15 6 0.000001693 0.000010083 -0.000018429 16 6 -0.000019055 0.000113105 -0.000035416 17 6 0.000037898 0.000060295 0.000122412 18 6 -0.000058120 -0.000009353 0.000013828 19 6 0.000000157 0.000071168 0.000087803 20 6 -0.000033050 0.000016865 0.000005263 21 6 0.000031910 -0.000038023 0.000061252 22 6 -0.000093358 0.000047492 -0.000033958 23 6 0.000074660 -0.000067132 -0.000035696 24 6 -0.000072881 0.000041769 -0.000042023 25 6 0.000091961 -0.000027686 -0.000000889 26 6 0.000051871 0.000031432 0.000021012 27 6 0.000014350 0.000012507 0.000013849 28 6 0.000154857 -0.000056493 -0.000130067 29 6 -0.000036415 0.000022394 0.000021779 30 6 0.000019935 -0.000002169 -0.000007144 31 6 0.000069293 0.000009576 -0.000026632 32 1 0.000031565 0.000009317 0.000020958 33 1 -0.000047815 -0.000050914 -0.000021328 34 1 -0.000118907 0.000083320 -0.000092160 35 1 -0.000000039 -0.000038365 -0.000016327 36 1 0.000001047 0.000000577 0.000012038 37 1 -0.000001725 0.000002808 0.000008036 38 1 -0.000004445 -0.000003245 0.000015779 39 1 0.000018847 -0.000008048 -0.000007608 40 1 0.000001802 -0.000009893 -0.000001005 41 1 -0.000011035 0.000007826 0.000024035 42 1 0.000015521 -0.000005927 -0.000004743 43 1 -0.000011904 -0.000003454 0.000010125 44 1 -0.000052137 -0.000016638 -0.000031966 45 1 -0.000047126 0.000013764 0.000030676 46 1 0.000023273 0.000030686 0.000019632 47 1 0.000015205 0.000008858 -0.000002986 48 1 0.000007003 -0.000003233 -0.000029277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419355 RMS 0.000081190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311314 RMS 0.000063356 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= -8.56D-06 DEPred=-1.15D-05 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 2.1213D-01 9.0743D-02 Trust test= 7.42D-01 RLast= 3.02D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00328 0.00600 0.00820 0.00966 Eigenvalues --- 0.01144 0.01200 0.01311 0.01564 0.01668 Eigenvalues --- 0.01702 0.01777 0.01793 0.01802 0.02015 Eigenvalues --- 0.02055 0.02067 0.02127 0.02130 0.02139 Eigenvalues --- 0.02169 0.02171 0.02178 0.02195 0.02201 Eigenvalues --- 0.02204 0.02217 0.02226 0.02230 0.02234 Eigenvalues --- 0.02243 0.02250 0.02295 0.02379 0.02458 Eigenvalues --- 0.02500 0.02537 0.03209 0.04411 0.04591 Eigenvalues --- 0.05004 0.05392 0.05536 0.05594 0.05644 Eigenvalues --- 0.05927 0.06842 0.07721 0.09428 0.12591 Eigenvalues --- 0.15032 0.15823 0.15994 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16031 0.16052 0.16927 Eigenvalues --- 0.19002 0.19123 0.21282 0.21975 0.22050 Eigenvalues --- 0.22415 0.22865 0.23216 0.23515 0.23748 Eigenvalues --- 0.23794 0.23961 0.24590 0.24968 0.24980 Eigenvalues --- 0.24995 0.24997 0.25000 0.25136 0.25597 Eigenvalues --- 0.26394 0.27467 0.29156 0.29775 0.30268 Eigenvalues --- 0.30637 0.32932 0.33290 0.34406 0.34446 Eigenvalues --- 0.34501 0.34576 0.34680 0.34957 0.35279 Eigenvalues --- 0.35359 0.35380 0.35390 0.35425 0.35436 Eigenvalues --- 0.35639 0.35859 0.35893 0.36019 0.36148 Eigenvalues --- 0.38724 0.40720 0.40998 0.41628 0.42312 Eigenvalues --- 0.43051 0.43386 0.44735 0.45343 0.45907 Eigenvalues --- 0.46552 0.46698 0.46846 0.46877 0.47422 Eigenvalues --- 0.47739 0.47846 0.48139 0.50005 0.52079 Eigenvalues --- 0.52517 0.53317 0.54189 0.56172 0.59349 Eigenvalues --- 0.63751 0.64297 1.25949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.94604289D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.23325 0.16407 -2.00000 0.77128 0.61002 RFO-DIIS coefs: 0.40377 0.81761 Iteration 1 RMS(Cart)= 0.00534695 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28323 -0.00001 0.00083 -0.00082 0.00002 3.28325 R2 3.24254 0.00004 0.00002 0.00005 0.00007 3.24261 R3 2.56440 0.00005 0.00004 0.00009 0.00013 2.56453 R4 2.53976 -0.00013 -0.00057 0.00038 -0.00020 2.53956 R5 2.65140 -0.00027 -0.00056 0.00029 -0.00027 2.65113 R6 1.84598 -0.00010 -0.00046 0.00016 -0.00030 1.84568 R7 2.54909 0.00011 0.00033 -0.00024 0.00009 2.54918 R8 2.54410 -0.00008 0.00021 -0.00020 0.00002 2.54411 R9 2.72216 -0.00015 -0.00014 -0.00014 -0.00029 2.72187 R10 2.49684 0.00003 -0.00010 0.00014 0.00005 2.49689 R11 2.56647 -0.00003 0.00007 -0.00016 -0.00009 2.56639 R12 2.49440 0.00012 -0.00010 0.00013 0.00003 2.49442 R13 2.46264 0.00006 -0.00013 0.00011 -0.00002 2.46262 R14 2.60011 0.00006 0.00016 -0.00017 -0.00001 2.60011 R15 2.19755 -0.00004 0.00002 -0.00007 -0.00005 2.19751 R16 2.04344 0.00004 0.00005 -0.00000 0.00005 2.04348 R17 2.04230 0.00002 -0.00003 0.00008 0.00006 2.04236 R18 2.93751 -0.00000 0.00073 -0.00073 -0.00000 2.93750 R19 2.06157 0.00004 -0.00011 0.00020 0.00009 2.06166 R20 2.06227 0.00003 -0.00015 0.00023 0.00008 2.06235 R21 2.95403 -0.00007 0.00075 -0.00065 0.00010 2.95413 R22 2.87274 -0.00002 0.00001 0.00010 0.00011 2.87285 R23 2.89694 -0.00003 -0.00011 0.00012 0.00000 2.89695 R24 2.83761 0.00011 0.00068 -0.00057 0.00010 2.83772 R25 2.06637 -0.00002 -0.00005 0.00010 0.00005 2.06641 R26 2.06398 0.00000 -0.00004 0.00003 -0.00001 2.06397 R27 2.06584 -0.00002 -0.00011 0.00012 0.00001 2.06585 R28 2.06564 0.00003 0.00012 -0.00010 0.00001 2.06566 R29 2.59167 -0.00004 -0.00013 0.00012 -0.00001 2.59166 R30 2.04262 0.00001 0.00004 -0.00003 0.00000 2.04263 R31 2.77221 -0.00001 0.00002 -0.00006 -0.00004 2.77217 R32 2.70171 -0.00002 -0.00022 0.00028 0.00006 2.70177 R33 2.65051 0.00003 0.00019 -0.00024 -0.00005 2.65045 R34 2.64991 0.00005 0.00035 -0.00041 -0.00006 2.64985 R35 2.61901 -0.00007 -0.00018 0.00012 -0.00006 2.61895 R36 2.05160 0.00001 0.00000 0.00003 0.00003 2.05164 R37 2.65027 0.00006 0.00029 -0.00030 -0.00002 2.65025 R38 2.05067 0.00002 0.00005 -0.00002 0.00003 2.05070 R39 2.64864 0.00002 0.00016 -0.00020 -0.00004 2.64860 R40 2.62060 -0.00006 -0.00023 0.00019 -0.00004 2.62056 R41 2.05076 0.00002 0.00009 -0.00006 0.00003 2.05079 R42 2.04981 0.00000 -0.00001 0.00002 0.00001 2.04982 R43 2.63538 0.00002 0.00012 -0.00011 0.00001 2.63540 R44 2.63907 -0.00006 -0.00018 0.00015 -0.00003 2.63903 R45 2.62230 0.00005 0.00015 -0.00008 0.00007 2.62237 R46 2.04652 -0.00000 0.00003 -0.00005 -0.00002 2.04650 R47 2.62299 0.00003 0.00030 -0.00030 -0.00000 2.62299 R48 2.63022 0.00001 -0.00014 0.00016 0.00003 2.63024 R49 2.04968 0.00000 0.00007 -0.00008 -0.00001 2.04967 R50 2.61980 -0.00001 0.00007 -0.00012 -0.00005 2.61975 R51 2.05032 0.00000 -0.00001 0.00002 0.00001 2.05033 A1 1.56327 0.00010 0.00030 -0.00016 0.00014 1.56341 A2 1.85655 -0.00026 -0.00126 0.00141 0.00015 1.85670 A3 1.91595 -0.00013 -0.00059 0.00026 -0.00032 1.91563 A4 2.10606 0.00020 -0.00083 0.00122 0.00039 2.10645 A5 2.25624 -0.00007 0.00114 -0.00119 -0.00004 2.25620 A6 1.78389 0.00026 0.00091 -0.00033 0.00058 1.78447 A7 1.78336 0.00022 0.00075 -0.00025 0.00049 1.78385 A8 1.96261 0.00006 0.00024 -0.00015 0.00009 1.96270 A9 2.01353 -0.00031 -0.00097 0.00031 -0.00066 2.01287 A10 2.12034 0.00016 0.00055 -0.00020 0.00035 2.12069 A11 2.14929 0.00015 0.00042 -0.00011 0.00030 2.14959 A12 1.92796 -0.00005 -0.00010 0.00001 -0.00009 1.92788 A13 2.14398 -0.00004 -0.00044 0.00041 -0.00003 2.14395 A14 2.21122 0.00008 0.00053 -0.00041 0.00013 2.21135 A15 1.94224 -0.00010 -0.00031 -0.00009 -0.00040 1.94184 A16 1.90775 0.00003 0.00113 -0.00129 -0.00016 1.90759 A17 1.86147 0.00007 -0.00028 0.00066 0.00038 1.86185 A18 1.93333 -0.00003 -0.00038 0.00004 -0.00034 1.93299 A19 1.91808 0.00006 0.00039 0.00006 0.00045 1.91853 A20 1.89916 -0.00002 -0.00055 0.00066 0.00011 1.89927 A21 1.91818 0.00021 0.00106 -0.00062 0.00045 1.91863 A22 1.93037 -0.00014 -0.00010 0.00019 0.00010 1.93047 A23 1.87113 -0.00005 -0.00049 0.00028 -0.00021 1.87092 A24 1.91247 -0.00006 0.00025 -0.00006 0.00019 1.91266 A25 1.90120 -0.00016 -0.00074 0.00016 -0.00057 1.90063 A26 1.92994 0.00020 -0.00002 0.00004 0.00003 1.92997 A27 1.93863 -0.00007 -0.00071 0.00061 -0.00009 1.93854 A28 1.91535 -0.00002 0.00064 0.00007 0.00071 1.91606 A29 1.88965 0.00004 0.00013 -0.00046 -0.00034 1.88931 A30 1.91412 0.00007 0.00112 -0.00131 -0.00018 1.91394 A31 1.91049 0.00000 -0.00045 0.00037 -0.00008 1.91041 A32 1.89493 -0.00002 -0.00077 0.00074 -0.00003 1.89490 A33 1.91932 -0.00006 -0.00026 0.00003 -0.00023 1.91909 A34 1.93119 0.00001 0.00002 0.00008 0.00010 1.93128 A35 1.92766 0.00002 -0.00013 0.00025 0.00013 1.92778 A36 1.89860 0.00003 0.00034 -0.00033 0.00001 1.89861 A37 1.89305 0.00001 0.00005 -0.00014 -0.00008 1.89297 A38 1.89323 -0.00000 -0.00002 0.00010 0.00008 1.89331 A39 1.98161 -0.00012 -0.00055 0.00039 -0.00015 1.98146 A40 2.15094 0.00006 -0.00122 0.00121 0.00001 2.15095 A41 2.15064 0.00006 0.00172 -0.00160 0.00014 2.15078 A42 1.92690 -0.00007 -0.00029 0.00014 -0.00015 1.92674 A43 2.10990 0.00004 0.00052 -0.00043 0.00009 2.10998 A44 2.24607 0.00003 -0.00026 0.00030 0.00003 2.24611 A45 1.99028 0.00003 0.00029 -0.00021 0.00008 1.99037 A46 2.08349 -0.00001 -0.00009 0.00002 -0.00007 2.08342 A47 2.20934 -0.00001 -0.00020 0.00020 -0.00001 2.20933 A48 2.11637 0.00000 -0.00004 0.00010 0.00006 2.11643 A49 2.08937 -0.00001 -0.00010 0.00007 -0.00003 2.08934 A50 2.07744 0.00001 0.00014 -0.00017 -0.00003 2.07741 A51 2.10737 -0.00001 -0.00011 0.00013 0.00002 2.10739 A52 2.09664 0.00001 0.00008 -0.00014 -0.00006 2.09659 A53 2.07898 -0.00000 0.00002 0.00001 0.00003 2.07901 A54 2.08964 0.00000 -0.00006 0.00014 0.00008 2.08971 A55 2.10324 0.00000 -0.00003 0.00010 0.00007 2.10331 A56 2.09026 -0.00000 0.00010 -0.00024 -0.00015 2.09011 A57 2.09276 -0.00002 -0.00013 0.00016 0.00004 2.09280 A58 2.09536 0.00002 -0.00006 0.00018 0.00012 2.09548 A59 2.09506 0.00000 0.00019 -0.00035 -0.00016 2.09490 A60 2.09001 0.00001 -0.00011 0.00025 0.00013 2.09014 A61 2.09059 -0.00000 0.00010 -0.00026 -0.00016 2.09043 A62 2.10259 -0.00000 0.00001 0.00002 0.00003 2.10261 A63 2.10679 -0.00001 -0.00005 0.00001 -0.00004 2.10676 A64 2.08114 0.00001 0.00001 -0.00011 -0.00009 2.08105 A65 2.09523 0.00000 0.00003 0.00010 0.00013 2.09536 A66 2.09875 0.00005 0.00030 -0.00020 0.00011 2.09886 A67 2.13729 -0.00006 -0.00036 0.00023 -0.00012 2.13716 A68 2.04641 0.00002 0.00005 -0.00005 0.00000 2.04641 A69 2.09417 -0.00000 0.00012 -0.00010 0.00002 2.09419 A70 2.08644 -0.00003 -0.00024 0.00013 -0.00011 2.08634 A71 2.10253 0.00003 0.00011 -0.00003 0.00008 2.10261 A72 2.07228 0.00003 0.00028 -0.00019 0.00009 2.07236 A73 2.07670 0.00001 0.00013 -0.00015 -0.00002 2.07668 A74 2.13421 -0.00004 -0.00041 0.00035 -0.00007 2.13414 A75 2.06452 0.00001 0.00032 -0.00029 0.00003 2.06455 A76 2.09795 -0.00002 -0.00038 0.00026 -0.00012 2.09783 A77 2.12071 0.00001 0.00006 0.00003 0.00009 2.12080 A78 2.08196 -0.00000 -0.00011 0.00012 0.00001 2.08197 A79 2.12044 0.00002 0.00014 -0.00004 0.00010 2.12054 A80 2.08078 -0.00002 -0.00003 -0.00008 -0.00011 2.08067 A81 2.08440 -0.00006 -0.00019 0.00016 -0.00002 2.08438 A82 2.05364 0.00005 0.00015 -0.00014 0.00002 2.05365 A83 2.14510 0.00001 0.00003 -0.00003 0.00000 2.14510 A84 3.13935 0.00008 0.00041 0.00128 0.00169 3.14104 A85 3.14252 0.00007 0.00154 0.00027 0.00181 3.14432 D1 -0.00126 0.00007 0.00203 -0.00015 0.00188 0.00062 D2 3.13855 0.00007 0.00131 -0.00027 0.00104 3.13958 D3 0.00918 -0.00006 -0.00166 -0.00015 -0.00180 0.00738 D4 -3.10748 -0.00002 -0.00029 -0.00037 -0.00066 -3.10815 D5 1.23894 0.00004 -0.00792 0.00753 -0.00040 1.23854 D6 -0.87497 0.00007 -0.00888 0.00788 -0.00100 -0.87597 D7 -2.98038 -0.00007 -0.00851 0.00755 -0.00096 -2.98133 D8 0.01088 -0.00003 -0.00010 -0.00037 -0.00047 0.01041 D9 3.05530 -0.00002 -0.00253 0.00243 -0.00013 3.05517 D10 -0.01305 0.00002 -0.00017 0.00054 0.00037 -0.01268 D11 3.13502 -0.00000 0.00028 -0.00077 -0.00049 3.13453 D12 -3.04664 -0.00001 0.00274 -0.00277 -0.00004 -3.04668 D13 0.10143 -0.00003 0.00319 -0.00407 -0.00090 0.10054 D14 -1.57639 -0.00006 -0.00305 0.00265 -0.00040 -1.57679 D15 2.56589 0.00003 -0.00314 0.00354 0.00040 2.56629 D16 0.51544 -0.00000 -0.00292 0.00307 0.00015 0.51559 D17 1.44700 -0.00006 -0.00618 0.00619 0.00001 1.44701 D18 -0.69391 0.00004 -0.00627 0.00708 0.00081 -0.69310 D19 -2.74436 0.00001 -0.00605 0.00662 0.00056 -2.74380 D20 -0.00564 0.00003 0.00035 0.00010 0.00045 -0.00520 D21 3.12876 0.00000 -0.00025 0.00024 -0.00000 3.12876 D22 -0.00180 -0.00002 -0.00045 0.00020 -0.00024 -0.00204 D23 -3.13607 0.00001 0.00015 0.00006 0.00022 -3.13585 D24 0.00877 -0.00000 0.00035 -0.00044 -0.00008 0.00869 D25 -3.13961 0.00002 -0.00012 0.00094 0.00081 -3.13879 D26 -0.00712 -0.00005 -0.00181 0.00041 -0.00140 -0.00852 D27 3.13626 -0.00005 -0.00110 0.00053 -0.00056 3.13570 D28 0.01460 0.00000 0.00050 -0.00054 -0.00003 0.01457 D29 -3.13904 0.00001 0.00062 -0.00028 0.00034 -3.13870 D30 0.90798 0.00008 0.00045 0.00252 0.00297 0.91095 D31 3.03260 0.00001 0.00119 0.00233 0.00351 3.03611 D32 -1.13722 0.00012 0.00086 0.00244 0.00331 -1.13391 D33 3.03410 0.00002 0.00142 0.00084 0.00226 3.03636 D34 -1.12446 -0.00005 0.00216 0.00065 0.00280 -1.12166 D35 0.98890 0.00006 0.00183 0.00076 0.00260 0.99150 D36 -1.14995 0.00001 0.00074 0.00173 0.00246 -1.14749 D37 0.97467 -0.00006 0.00147 0.00153 0.00300 0.97768 D38 3.08804 0.00005 0.00115 0.00165 0.00280 3.09084 D39 -1.03282 0.00005 0.00192 -0.00042 0.00151 -1.03131 D40 1.08667 0.00007 0.00332 -0.00162 0.00170 1.08837 D41 -3.13098 0.00006 0.00282 -0.00095 0.00187 -3.12911 D42 3.13307 -0.00009 0.00049 0.00026 0.00075 3.13383 D43 -1.03062 -0.00006 0.00188 -0.00093 0.00095 -1.02967 D44 1.03491 -0.00007 0.00139 -0.00027 0.00112 1.03603 D45 1.03717 0.00003 0.00124 0.00007 0.00132 1.03849 D46 -3.12652 0.00005 0.00264 -0.00112 0.00151 -3.12501 D47 -1.06099 0.00005 0.00214 -0.00046 0.00169 -1.05930 D48 -0.04265 -0.00002 -0.00144 0.00354 0.00210 -0.04055 D49 3.14155 0.00000 -0.00171 0.00412 0.00241 -3.13922 D50 2.03221 0.00011 -0.00085 0.00305 0.00221 2.03442 D51 -1.06677 0.00013 -0.00112 0.00363 0.00252 -1.06425 D52 -2.14833 0.00006 -0.00101 0.00311 0.00210 -2.14623 D53 1.03587 0.00008 -0.00129 0.00369 0.00241 1.03828 D54 1.00254 -0.00001 0.00150 -0.00146 0.00003 1.00258 D55 3.10041 -0.00002 0.00176 -0.00181 -0.00005 3.10037 D56 -1.08619 -0.00000 0.00167 -0.00147 0.00020 -1.08599 D57 -1.11766 0.00001 0.00039 -0.00108 -0.00069 -1.11835 D58 0.98021 0.00001 0.00066 -0.00142 -0.00076 0.97944 D59 3.07679 0.00002 0.00057 -0.00108 -0.00052 3.07627 D60 3.08830 -0.00001 0.00093 -0.00142 -0.00049 3.08780 D61 -1.09702 -0.00001 0.00119 -0.00176 -0.00057 -1.09759 D62 0.99957 0.00000 0.00110 -0.00142 -0.00032 0.99924 D63 2.34571 0.00001 0.00221 -0.00475 -0.00254 2.34317 D64 -0.79785 0.00001 0.00142 -0.00488 -0.00346 -0.80130 D65 -1.80335 -0.00004 0.00250 -0.00480 -0.00230 -1.80565 D66 1.33629 -0.00004 0.00171 -0.00493 -0.00322 1.33307 D67 0.28344 -0.00001 0.00215 -0.00468 -0.00252 0.28092 D68 -2.86011 -0.00001 0.00136 -0.00481 -0.00345 -2.86355 D69 -0.01523 0.00005 0.00104 0.00041 0.00144 -0.01379 D70 3.13943 0.00004 0.00091 0.00013 0.00104 3.14047 D71 3.09895 0.00000 -0.00045 0.00064 0.00019 3.09914 D72 -0.02957 -0.00000 -0.00058 0.00036 -0.00022 -0.02979 D73 2.85274 0.00000 -0.00188 0.00244 0.00056 2.85330 D74 -0.28729 -0.00000 -0.00202 0.00253 0.00051 -0.28678 D75 -0.30255 0.00001 -0.00174 0.00273 0.00099 -0.30157 D76 2.84060 0.00000 -0.00188 0.00282 0.00094 2.84154 D77 3.13087 -0.00001 -0.00026 0.00013 -0.00013 3.13074 D78 -0.03225 -0.00001 -0.00031 0.00010 -0.00021 -0.03245 D79 -0.01228 -0.00000 -0.00012 0.00004 -0.00008 -0.01235 D80 3.10780 -0.00000 -0.00017 0.00001 -0.00016 3.10764 D81 -3.13428 0.00001 0.00023 -0.00011 0.00011 -3.13417 D82 0.00015 -0.00000 -0.00002 0.00020 0.00018 0.00033 D83 0.00884 0.00000 0.00009 -0.00002 0.00006 0.00890 D84 -3.13992 -0.00001 -0.00016 0.00029 0.00013 -3.13979 D85 0.00697 -0.00000 0.00005 -0.00002 0.00003 0.00700 D86 3.13792 0.00000 0.00009 -0.00008 0.00001 3.13793 D87 -3.11332 0.00000 0.00010 0.00001 0.00011 -3.11321 D88 0.01763 0.00000 0.00014 -0.00005 0.00009 0.01772 D89 3.13987 0.00000 0.00018 -0.00014 0.00004 3.13991 D90 0.00189 0.00000 0.00004 -0.00001 0.00003 0.00193 D91 0.00884 0.00000 0.00014 -0.00008 0.00006 0.00890 D92 -3.12914 -0.00000 0.00001 0.00005 0.00005 -3.12908 D93 3.13994 -0.00000 -0.00021 0.00016 -0.00006 3.13988 D94 0.00114 0.00000 -0.00006 -0.00003 -0.00009 0.00105 D95 -0.00527 0.00000 -0.00007 0.00003 -0.00005 -0.00532 D96 3.13911 0.00000 0.00008 -0.00016 -0.00008 3.13903 D97 -0.00016 -0.00000 0.00001 -0.00001 -0.00000 -0.00017 D98 -3.13453 0.00001 0.00025 -0.00032 -0.00007 -3.13460 D99 3.13862 -0.00000 -0.00015 0.00018 0.00003 3.13865 D100 0.00425 0.00000 0.00010 -0.00014 -0.00004 0.00421 D101 -3.10061 -0.00000 0.00028 -0.00050 -0.00022 -3.10083 D102 0.03052 0.00001 -0.00010 -0.00003 -0.00013 0.03039 D103 0.00054 -0.00003 0.00052 -0.00104 -0.00052 0.00002 D104 3.13167 -0.00002 0.00015 -0.00058 -0.00043 3.13124 D105 -0.03197 0.00003 -0.00033 0.00062 0.00029 -0.03167 D106 3.09873 -0.00000 -0.00064 0.00080 0.00017 3.09889 D107 -3.13216 0.00006 -0.00059 0.00119 0.00059 -3.13156 D108 -0.00146 0.00002 -0.00090 0.00137 0.00047 -0.00100 D109 3.14032 0.00001 -0.00017 0.00034 0.00017 3.14049 D110 0.00083 0.00002 0.00016 0.00011 0.00027 0.00110 D111 0.00929 -0.00000 0.00022 -0.00014 0.00009 0.00937 D112 -3.13020 0.00001 0.00055 -0.00037 0.00018 -3.13002 D113 -3.14079 0.00001 -0.00018 0.00034 0.00016 -3.14063 D114 -0.00058 0.00000 0.00010 -0.00008 0.00002 -0.00056 D115 -0.00131 0.00000 -0.00051 0.00057 0.00006 -0.00125 D116 3.13890 -0.00001 -0.00023 0.00016 -0.00007 3.13883 D117 0.00040 -0.00001 0.00014 -0.00027 -0.00013 0.00027 D118 3.14143 -0.00002 0.00032 -0.00047 -0.00014 3.14129 D119 -3.13980 -0.00000 -0.00013 0.00015 0.00001 -3.13978 D120 0.00123 -0.00001 0.00005 -0.00005 -0.00000 0.00123 D121 3.13187 -0.00004 0.00026 -0.00054 -0.00027 3.13160 D122 0.00100 -0.00000 0.00057 -0.00072 -0.00014 0.00085 D123 -0.00917 -0.00003 0.00009 -0.00034 -0.00025 -0.00942 D124 -3.14005 0.00000 0.00040 -0.00053 -0.00013 -3.14017 Item Value Threshold Converged? Maximum Force 0.000311 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.025297 0.000006 NO RMS Displacement 0.005348 0.000004 NO Predicted change in Energy=-2.103246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997901 7.967004 6.691445 2 9 0 -2.040276 10.788118 2.824794 3 9 0 2.437270 9.514216 0.032221 4 8 0 1.049161 8.399791 4.479564 5 7 0 1.090680 11.138637 5.108425 6 7 0 2.083203 10.846967 5.974186 7 7 0 2.756505 12.419973 4.491665 8 7 0 -0.525370 7.363911 6.473546 9 7 0 3.816281 4.290975 11.928516 10 6 0 3.055221 11.642670 5.564481 11 6 0 1.511617 12.067768 4.229781 12 6 0 -0.147186 10.402671 5.134118 13 6 0 -0.088638 9.168206 4.191243 14 6 0 -1.387060 8.314914 4.363788 15 6 0 -1.369791 7.092049 3.439459 16 6 0 -1.515092 7.867338 5.791461 17 6 0 -2.203106 7.287132 8.051752 18 6 0 -0.886660 7.036488 7.760173 19 6 0 3.019897 4.761201 11.223586 20 6 0 0.114660 6.460020 8.664075 21 6 0 -0.090035 6.427281 10.051231 22 6 0 0.857511 5.868511 10.894215 23 6 0 2.038908 5.336691 10.357237 24 6 0 2.259159 5.373414 8.973559 25 6 0 1.302478 5.931262 8.138920 26 6 0 0.046831 9.650827 2.756016 27 6 0 1.187591 9.342117 2.015577 28 6 0 1.327232 9.826126 0.722538 29 6 0 0.362239 10.621849 0.120683 30 6 0 -0.781129 10.936944 0.849185 31 6 0 -0.918048 10.450900 2.140262 32 1 0 4.013996 11.667048 6.063988 33 1 0 0.885058 12.451136 3.436993 34 1 0 0.883377 7.975597 5.343570 35 1 0 -2.246196 8.945183 4.118053 36 1 0 -2.741859 7.089277 8.967706 37 1 0 -0.988821 6.859993 10.479766 38 1 0 0.696773 5.848244 11.967235 39 1 0 3.175873 4.962833 8.562728 40 1 0 1.465031 5.956361 7.066743 41 1 0 1.964013 8.732176 2.460487 42 1 0 0.507362 10.984000 -0.891358 43 1 0 -1.568056 11.555073 0.429828 44 1 0 -0.966664 11.065583 4.852607 45 1 0 -0.296338 10.076602 6.164880 46 1 0 -0.484616 6.484832 3.641106 47 1 0 -2.260775 6.478131 3.595487 48 1 0 -1.343666 7.404971 2.392434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.881262 0.000000 3 F 8.733854 5.428601 0.000000 4 O 4.632325 4.241107 4.790371 0.000000 5 N 5.411257 3.891108 5.497263 2.810421 0.000000 6 N 5.884409 5.188950 6.099880 3.048247 1.348968 7 N 7.601391 5.333902 5.332165 4.367726 2.190248 8 N 2.554332 5.228147 7.408894 2.743749 4.327093 9 N 9.347362 12.624970 13.065441 8.945737 10.041564 10 C 7.170834 5.848096 5.959705 3.964541 2.078811 11 C 6.573569 4.028329 4.999697 3.705444 1.346287 12 C 4.060089 3.010869 5.787755 2.423059 1.440354 13 C 4.019665 2.881005 4.878258 1.402917 2.472774 14 C 2.851988 2.985286 5.901381 2.440447 3.829764 15 C 3.740548 3.806348 5.654191 2.939955 5.021379 16 C 1.737419 4.196175 7.176505 2.929160 4.237686 17 C 1.715914 6.293211 9.529212 4.957397 5.860571 18 C 2.542711 6.305832 8.769771 4.045787 5.269655 19 C 8.187268 11.509508 12.172808 7.912330 9.043714 20 C 3.981244 7.581120 9.446245 4.705968 5.956905 21 C 4.702616 8.662663 10.784109 6.019305 6.929812 22 C 6.077100 9.885102 11.565886 6.898685 7.829684 23 C 6.762102 10.153595 11.145239 6.701434 7.881100 24 C 6.290583 9.252647 9.855227 5.551491 7.038637 25 C 4.973197 7.937442 8.935541 4.421391 6.028724 26 C 5.252928 2.377851 3.626558 2.353801 2.972714 27 C 6.424408 3.628344 2.350535 2.641661 3.578070 28 C 7.602036 4.084730 1.343878 4.028275 4.584173 29 C 7.843064 3.621041 2.353812 4.940571 5.067077 30 C 6.918571 2.347474 3.612433 4.792365 4.656767 31 C 5.586483 1.357091 4.071778 3.680936 3.649379 32 H 7.953033 6.922362 6.595678 4.687816 3.120592 33 H 6.765816 3.420233 4.756820 4.186560 2.135093 34 H 4.108668 4.775170 5.743898 0.976694 3.178536 35 H 2.853812 2.260825 6.241208 3.359691 4.114222 36 H 2.453024 7.204791 10.608798 6.019360 6.780835 37 H 4.428685 8.668005 11.310800 6.521256 7.175125 38 H 6.780392 10.746069 12.606079 7.918319 8.671026 39 H 7.116335 9.698765 9.696916 5.745243 7.377045 40 H 4.909307 7.323059 7.942801 3.582847 5.552579 41 H 6.565598 4.515966 2.594617 2.241452 3.683116 42 H 8.881894 4.509836 2.595728 5.984855 6.030056 43 H 7.357074 2.558725 4.512850 5.762464 5.397367 44 H 4.136235 2.311201 6.101609 3.362909 2.074475 45 H 3.467869 3.834546 6.737833 2.731731 2.041528 46 H 4.221137 4.648087 5.544243 2.592788 5.127620 47 H 3.513552 4.383900 6.632217 3.928110 5.936460 48 H 4.640460 3.481075 4.931024 3.327371 5.219475 6 7 8 9 10 6 N 0.000000 7 N 2.263967 0.000000 8 N 4.380148 6.345259 0.000000 9 N 9.024336 11.068446 7.619027 0.000000 10 C 1.321295 1.358074 5.652859 9.753337 0.000000 11 C 2.204543 1.319991 5.595540 11.183045 2.084429 12 C 2.424407 3.593560 3.342328 9.961212 3.460957 13 C 3.273227 4.331175 2.941958 9.944906 4.229965 14 C 4.587745 5.834123 2.469412 10.024567 5.678863 15 C 5.696264 6.820574 3.161114 10.334672 6.693624 16 C 4.675394 6.376715 1.303161 8.881292 5.932320 17 C 5.946525 7.976090 2.304654 7.761397 7.266859 18 C 5.150688 7.275830 1.375916 6.857884 6.447977 19 C 8.091363 10.200241 6.473477 1.162870 8.909621 20 C 5.509626 7.740115 2.454603 5.391042 6.716714 21 C 6.393660 8.655860 3.723792 4.831905 7.564644 22 C 7.105916 9.355238 4.867329 3.508948 8.159468 23 C 7.041040 9.224573 5.076239 2.592584 7.985535 24 C 6.243957 8.365926 4.238602 3.511135 7.180467 25 C 5.427685 7.584197 2.857794 4.834334 6.505385 26 C 3.991764 4.245348 4.401980 11.272601 4.572235 27 C 4.328657 4.250376 5.169238 11.431990 4.623343 28 C 5.403093 4.793452 6.524471 12.743908 5.452540 29 C 6.105398 5.298230 7.194503 13.836014 6.158666 30 C 5.871808 5.289791 6.668239 13.713375 6.119612 31 C 4.885013 4.786302 5.334889 12.496738 5.378890 32 H 2.099657 2.149507 6.268219 9.425404 1.081365 33 H 3.232067 2.148399 6.090141 12.136155 3.144747 34 H 3.175221 4.897635 1.906718 8.095671 4.267685 35 H 5.079932 6.102521 3.318134 10.927883 6.121570 36 H 6.809010 8.870359 3.347997 7.720497 8.119204 37 H 6.755261 8.988781 4.064298 5.638061 7.961678 38 H 7.926289 10.164362 5.828507 3.486820 8.951699 39 H 6.520546 8.506371 4.881502 3.491424 7.322859 40 H 5.049144 7.076526 2.508940 5.651435 6.092587 41 H 4.102759 4.284108 4.916688 10.620675 4.392777 42 H 7.045406 6.008129 8.271239 14.835589 6.971606 43 H 6.676302 5.995698 7.428294 14.627988 6.909922 44 H 3.256904 3.978271 4.065041 10.901393 4.124968 45 H 2.508395 4.196532 2.739785 9.143666 3.747799 46 H 5.573614 6.815733 2.966000 9.591240 6.544701 47 H 6.604172 7.828264 3.475552 10.542942 7.668717 48 H 6.034875 6.809436 4.162543 11.280908 6.882600 11 12 13 14 15 11 C 0.000000 12 C 2.518333 0.000000 13 C 3.312063 1.554459 0.000000 14 C 4.743860 2.547435 1.563259 0.000000 15 C 5.803870 3.914952 2.552834 1.532997 0.000000 16 C 5.407719 2.954857 2.507534 1.501654 2.480746 17 C 7.159687 4.737719 4.786747 3.914505 4.691026 18 C 6.597664 4.332918 4.233003 3.663360 4.347997 19 C 10.226150 8.884719 8.862196 8.894210 9.235521 20 C 7.284318 5.298458 5.232764 4.918156 5.468059 21 C 8.262546 6.323369 6.469322 6.131267 6.767217 22 C 9.125422 7.399104 7.530804 7.325944 7.875996 23 C 9.117628 7.597640 7.564815 7.518543 7.909246 24 C 8.238727 6.769434 6.540882 6.572467 6.837343 25 C 7.278861 5.578877 5.291234 5.212201 5.529321 26 C 3.187348 2.501655 1.520248 2.534885 3.003541 27 C 3.526594 3.554110 2.528345 3.632915 3.691944 28 C 4.166499 4.687040 3.803875 4.786423 4.704335 29 C 4.505157 5.044014 4.345783 5.136724 5.145259 30 C 4.238382 4.364399 3.844130 4.426582 4.673249 31 C 3.589377 3.091880 2.557293 3.118730 3.629581 32 H 3.128385 4.447330 5.155870 6.580189 7.536839 33 H 1.080769 2.853413 3.506367 4.809346 5.814135 34 H 4.287315 2.645112 1.922234 2.495995 3.079458 35 H 4.887144 2.750000 2.170289 1.093499 2.159324 36 H 8.082411 5.692742 5.846035 4.953153 5.695972 37 H 8.510900 6.467989 6.758971 6.299252 7.054425 38 H 9.960655 8.255093 8.491470 8.260703 8.862319 39 H 8.486712 7.238089 6.888546 7.048965 7.172483 40 H 6.737939 5.109204 4.582394 4.582921 4.741645 41 H 3.802794 3.794208 2.720113 3.876384 3.842220 42 H 5.330024 6.088738 5.430024 6.191076 6.117758 43 H 4.918017 5.047498 4.694045 5.099748 5.386628 44 H 2.744844 1.090984 2.192800 2.825218 4.236563 45 H 3.313314 1.091347 2.182559 2.745387 4.181839 46 H 5.958243 4.206234 2.767660 2.164688 1.092204 47 H 6.773280 4.715576 3.508505 2.174267 1.093203 48 H 5.768030 4.234926 2.814215 2.171662 1.093098 16 17 18 19 20 16 C 0.000000 17 C 2.432883 0.000000 18 C 2.227345 1.371449 0.000000 19 C 7.728014 6.612157 5.695028 0.000000 20 C 3.590062 2.535960 1.466968 4.228177 0.000000 21 C 4.717011 3.033534 2.500938 3.717783 1.402560 22 C 5.971821 4.411288 3.772071 2.451639 2.423888 23 C 6.315172 5.207127 4.265325 1.429716 2.798463 24 C 5.530857 4.942050 3.759561 2.452784 2.423917 25 C 4.147006 3.759668 2.481390 3.719373 1.402243 26 C 3.851541 6.220458 5.722566 10.219947 6.714985 27 C 4.872040 7.221856 6.528310 10.446510 7.325312 28 C 6.132670 8.522157 7.887439 11.780941 8.710282 29 C 6.577950 8.977928 8.530907 12.832957 9.506401 30 C 5.864067 8.198788 7.936400 12.657638 9.050845 31 C 4.512483 6.826896 6.575910 11.418706 7.717107 32 H 6.714379 7.860486 6.952378 8.677581 7.005599 33 H 5.684668 7.582856 7.151733 11.150053 7.988077 34 H 2.442331 4.163486 3.139256 7.033609 3.730101 35 H 2.120509 4.269073 4.330877 9.783969 5.693505 36 H 3.492688 1.080913 2.214201 6.611108 2.940723 37 H 4.824097 2.748124 2.727228 4.585631 2.162032 38 H 6.863619 5.080423 4.649575 2.670501 3.409397 39 H 6.174239 5.881912 4.631232 2.673041 3.409233 40 H 3.762887 4.024479 2.679174 4.596233 2.151429 41 H 4.893619 7.121466 6.252069 9.678607 6.860561 42 H 7.646174 10.049512 9.611199 13.849474 10.579552 43 H 6.507634 8.758558 8.638048 13.554011 9.828221 44 H 3.378016 5.102941 4.969300 9.809550 6.075176 45 H 2.550618 3.870038 3.483638 8.052417 4.415265 46 H 2.756308 4.801114 4.175246 8.529157 5.058653 47 H 2.703376 4.529471 4.420924 9.435107 5.597643 48 H 3.434611 5.725418 5.399746 10.198993 6.507928 21 22 23 24 25 21 C 0.000000 22 C 1.385889 0.000000 23 C 2.411519 1.402454 0.000000 24 C 2.791187 2.428715 1.401578 0.000000 25 C 2.417035 2.791698 2.411798 1.386743 0.000000 26 C 7.976851 9.010738 8.964302 7.864382 6.662393 27 C 8.642935 9.539659 9.292548 8.081607 7.010169 28 C 10.029222 10.924576 10.653118 9.422021 8.376951 29 C 10.789566 11.785945 11.641784 10.465075 9.336905 30 C 10.270946 11.369995 11.389402 10.305420 9.085071 31 C 8.913952 10.039053 10.120148 9.086774 7.832098 32 H 7.758629 8.180313 7.899770 7.152265 6.675097 33 H 8.999210 9.946953 9.991820 9.090428 8.049293 34 H 5.050434 5.937183 5.782381 4.673431 3.488401 35 H 6.796431 8.063205 8.385151 7.525404 6.151763 36 H 2.940142 4.261123 5.278076 5.287192 4.287720 37 H 1.085679 2.136293 3.391550 3.876591 3.404725 38 H 2.150679 1.085182 2.157570 3.410074 3.876823 39 H 3.876391 3.410408 2.157016 1.085230 2.151064 40 H 3.398112 3.876382 3.397157 2.146256 1.084720 41 H 8.194574 8.975115 8.596137 7.334064 6.366110 42 H 11.868480 12.852648 12.679456 11.483208 10.378261 43 H 11.002281 12.154166 12.256912 11.218548 9.964804 44 H 7.021967 8.175463 8.494387 7.732333 6.504623 45 H 5.335151 6.434750 6.745072 6.044769 4.861779 46 H 6.422516 7.401942 7.265866 6.099066 4.871394 47 H 6.811118 7.960325 8.093912 7.111530 5.799881 48 H 7.822061 8.915501 8.897060 7.772952 6.495845 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409396 1.387701 0.000000 29 C 2.826189 2.430955 1.388026 0.000000 30 C 2.444507 2.789230 2.386450 1.391866 0.000000 31 C 1.396517 2.382995 2.727924 2.397302 1.386314 32 H 5.544929 5.457426 6.256100 7.053414 7.121829 33 H 3.001348 3.431902 3.801903 3.823290 3.430118 34 H 3.194001 3.610465 4.997539 5.878161 5.633795 35 H 2.758813 4.045844 5.007491 5.059062 4.098662 36 H 7.274849 8.297467 9.593260 10.019197 9.195618 37 H 8.277539 9.085164 10.457798 11.103491 10.460055 38 H 9.986422 10.558577 11.944213 12.776541 12.316253 39 H 8.092349 8.123828 9.409445 10.545573 10.528372 40 H 5.851730 6.087249 7.432564 8.439827 8.277045 41 H 2.146356 1.082961 2.150042 3.407525 3.872093 42 H 3.910598 3.407164 2.148842 1.084639 2.166082 43 H 3.412500 3.873676 3.384912 2.166221 1.084987 44 H 2.724775 3.957258 4.884228 4.934976 4.009783 45 H 3.452449 4.467463 5.684875 6.104370 5.406646 46 H 3.330067 3.688183 4.792189 5.497767 5.263463 47 H 4.011952 4.752869 5.686537 6.010396 5.441741 48 H 2.666373 3.209645 3.972939 4.291768 3.895241 31 32 33 34 35 31 C 0.000000 32 H 6.418700 0.000000 33 H 2.988921 4.160066 0.000000 34 H 4.430963 4.893525 4.864719 0.000000 35 H 2.818300 7.098255 4.749768 3.498030 0.000000 36 H 7.825649 8.661936 8.514273 5.202140 5.216245 37 H 9.080030 8.224053 9.185475 5.579445 6.811784 38 H 10.970938 8.928089 10.788821 6.959410 8.936541 39 H 9.387605 7.203655 9.359256 4.969433 8.063069 40 H 7.081678 6.333616 7.462812 2.717529 5.603663 41 H 3.370880 5.079481 3.993542 3.170544 4.529763 42 H 3.392155 7.819200 4.585823 6.932979 6.069024 43 H 2.137123 7.931936 3.982931 6.554924 4.568851 44 H 2.781549 5.161025 2.711567 3.634791 2.583189 45 H 4.089519 4.595506 3.804665 2.545682 3.044923 46 H 4.262638 7.277584 6.124904 2.644271 3.063326 47 H 4.438861 8.508297 6.752642 3.896651 2.521831 48 H 3.085842 7.768536 5.614455 3.740927 2.482856 36 37 38 39 40 36 H 0.000000 37 H 2.326378 0.000000 38 H 4.728797 2.465244 0.000000 39 H 6.301216 4.961747 4.303551 0.000000 40 H 4.753429 4.299613 4.961525 2.480332 0.000000 41 H 8.196844 8.748322 10.015049 7.274194 5.401085 42 H 11.087265 12.188046 13.847573 11.521942 9.461800 43 H 9.706519 11.107679 13.069396 11.493761 9.197491 44 H 5.991358 7.025126 8.978061 8.256462 6.076158 45 H 4.770799 5.426265 7.247938 6.629975 4.570795 46 H 5.816629 6.867477 8.433584 6.319654 3.976858 47 H 5.428230 7.011204 8.901124 7.518428 5.118935 48 H 6.729696 8.113437 9.912800 8.028873 5.642377 41 42 43 44 45 41 H 0.000000 42 H 4.292716 0.000000 43 H 4.956595 2.525671 0.000000 44 H 4.444760 5.930645 4.490239 0.000000 45 H 4.543038 7.159595 6.057554 1.774677 0.000000 46 H 3.527066 6.462953 6.098646 4.762707 4.393824 47 H 4.921156 6.935216 6.023006 4.929482 4.838366 48 H 3.564666 5.197985 4.596250 4.426586 4.739816 46 47 48 46 H 0.000000 47 H 1.776758 0.000000 48 H 1.773078 1.774108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334340 0.0738688 0.0660856 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0720764686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0177138881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.004992 0.001232 -0.001368 Rot= 1.000000 -0.000037 -0.000040 0.000120 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 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2989 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3095 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352118 A.U. after 8 cycles NFock= 8 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 0.000045937 0.000050402 0.000033976 2 9 -0.000001133 -0.000004446 0.000025792 3 9 -0.000046784 0.000017718 0.000036310 4 8 -0.000084212 -0.000063316 0.000018873 5 7 0.000011496 -0.000067319 0.000004266 6 7 -0.000023017 0.000049490 -0.000053372 7 7 -0.000064227 -0.000034525 0.000021337 8 7 0.000134492 0.000059983 -0.000068277 9 7 0.000007701 0.000023279 0.000037081 10 6 0.000075033 0.000004558 0.000044988 11 6 0.000004459 0.000071306 -0.000024796 12 6 -0.000012927 0.000065269 0.000026571 13 6 0.000047216 -0.000102511 0.000103017 14 6 -0.000013902 0.000021237 -0.000048251 15 6 0.000036529 0.000012527 -0.000028767 16 6 0.000005050 0.000007629 -0.000037900 17 6 -0.000007067 -0.000047049 0.000025131 18 6 -0.000030804 0.000058289 0.000003771 19 6 -0.000034127 -0.000033962 -0.000094651 20 6 -0.000036818 0.000025609 0.000007198 21 6 -0.000006043 -0.000018604 0.000076666 22 6 -0.000075167 0.000043462 0.000014486 23 6 0.000037724 0.000004255 0.000032778 24 6 0.000008433 0.000008080 -0.000052148 25 6 0.000093613 -0.000033114 -0.000010342 26 6 0.000022273 -0.000008534 0.000007458 27 6 -0.000012682 -0.000006539 0.000000123 28 6 0.000095370 -0.000037651 -0.000061589 29 6 -0.000043439 0.000030108 0.000029874 30 6 0.000013114 0.000012882 -0.000022695 31 6 0.000018403 -0.000026643 -0.000019759 32 1 0.000000895 -0.000000779 0.000008678 33 1 -0.000018194 -0.000022780 0.000009012 34 1 -0.000135438 0.000031775 -0.000063865 35 1 -0.000004167 -0.000029227 -0.000006771 36 1 -0.000009963 -0.000012489 -0.000000628 37 1 0.000007102 -0.000011546 0.000010337 38 1 -0.000017553 0.000005298 0.000006540 39 1 0.000010421 -0.000002999 -0.000015675 40 1 0.000007556 -0.000013874 0.000002514 41 1 -0.000000369 0.000001160 0.000011063 42 1 0.000004445 -0.000000357 -0.000006911 43 1 -0.000000835 -0.000001901 0.000001216 44 1 -0.000008379 -0.000048795 0.000024266 45 1 -0.000036728 -0.000011949 0.000005491 46 1 0.000015875 0.000009559 0.000014297 47 1 0.000017607 0.000020858 -0.000002507 48 1 0.000003228 0.000006176 -0.000024207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135438 RMS 0.000039061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323998 RMS 0.000051806 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= -1.67D-06 DEPred=-2.10D-06 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 2.1213D-01 4.3827D-02 Trust test= 7.95D-01 RLast= 1.46D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00331 0.00490 0.00812 0.00963 Eigenvalues --- 0.01146 0.01193 0.01307 0.01563 0.01665 Eigenvalues --- 0.01701 0.01778 0.01802 0.01874 0.02013 Eigenvalues --- 0.02066 0.02072 0.02127 0.02135 0.02169 Eigenvalues --- 0.02171 0.02177 0.02186 0.02200 0.02202 Eigenvalues --- 0.02205 0.02217 0.02227 0.02231 0.02243 Eigenvalues --- 0.02246 0.02281 0.02370 0.02437 0.02471 Eigenvalues --- 0.02529 0.02643 0.03233 0.04532 0.04665 Eigenvalues --- 0.05034 0.05476 0.05531 0.05605 0.05656 Eigenvalues --- 0.05930 0.06784 0.08093 0.09419 0.12582 Eigenvalues --- 0.15725 0.15925 0.15993 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16047 0.16720 0.17821 Eigenvalues --- 0.19031 0.19487 0.21500 0.21995 0.22395 Eigenvalues --- 0.22431 0.22935 0.23204 0.23526 0.23704 Eigenvalues --- 0.23951 0.24371 0.24591 0.24952 0.24984 Eigenvalues --- 0.24994 0.24996 0.25042 0.25175 0.25572 Eigenvalues --- 0.26422 0.27742 0.29138 0.29870 0.30058 Eigenvalues --- 0.30646 0.31841 0.33247 0.34437 0.34443 Eigenvalues --- 0.34537 0.34583 0.34719 0.34966 0.35284 Eigenvalues --- 0.35357 0.35362 0.35391 0.35427 0.35438 Eigenvalues --- 0.35642 0.35882 0.35901 0.35958 0.36163 Eigenvalues --- 0.39542 0.40755 0.41085 0.41616 0.42315 Eigenvalues --- 0.42982 0.43297 0.44471 0.45345 0.46389 Eigenvalues --- 0.46555 0.46699 0.46842 0.46866 0.47477 Eigenvalues --- 0.47771 0.47857 0.48375 0.49710 0.52057 Eigenvalues --- 0.52331 0.53425 0.54185 0.56170 0.59309 Eigenvalues --- 0.63304 0.64208 1.26087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.18337329D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48855 -0.25768 -0.13520 -1.31703 0.34154 RFO-DIIS coefs: 0.29891 0.25090 0.33002 Iteration 1 RMS(Cart)= 0.00255057 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28325 -0.00001 -0.00013 0.00002 -0.00011 3.28314 R2 3.24261 0.00001 0.00002 0.00004 0.00006 3.24267 R3 2.56453 0.00001 0.00006 0.00003 0.00009 2.56462 R4 2.53956 -0.00006 0.00001 -0.00013 -0.00012 2.53944 R5 2.65113 -0.00017 -0.00002 -0.00032 -0.00034 2.65078 R6 1.84568 -0.00005 -0.00010 -0.00005 -0.00016 1.84553 R7 2.54918 -0.00001 0.00002 -0.00008 -0.00006 2.54912 R8 2.54411 0.00000 -0.00006 0.00011 0.00005 2.54417 R9 2.72187 -0.00000 -0.00013 0.00006 -0.00006 2.72181 R10 2.49689 0.00000 0.00005 -0.00002 0.00003 2.49692 R11 2.56639 0.00001 -0.00007 0.00004 -0.00003 2.56636 R12 2.49442 -0.00001 0.00008 -0.00013 -0.00006 2.49437 R13 2.46262 0.00003 -0.00000 0.00008 0.00008 2.46270 R14 2.60011 0.00004 -0.00004 0.00011 0.00006 2.60017 R15 2.19751 0.00002 -0.00003 0.00002 -0.00001 2.19749 R16 2.04348 0.00001 0.00003 -0.00002 0.00001 2.04349 R17 2.04236 -0.00000 0.00004 -0.00003 0.00000 2.04236 R18 2.93750 0.00003 -0.00014 0.00029 0.00015 2.93765 R19 2.06166 -0.00003 0.00005 -0.00006 -0.00001 2.06165 R20 2.06235 0.00001 0.00008 -0.00005 0.00003 2.06238 R21 2.95413 -0.00026 -0.00017 -0.00017 -0.00034 2.95380 R22 2.87285 -0.00001 0.00012 -0.00018 -0.00006 2.87279 R23 2.89695 -0.00002 0.00002 -0.00004 -0.00002 2.89693 R24 2.83772 -0.00007 -0.00013 0.00019 0.00006 2.83778 R25 2.06641 -0.00001 0.00005 -0.00005 0.00000 2.06642 R26 2.06397 0.00001 0.00000 -0.00000 0.00000 2.06397 R27 2.06585 -0.00002 0.00002 -0.00006 -0.00004 2.06582 R28 2.06566 0.00002 -0.00002 0.00007 0.00005 2.06571 R29 2.59166 0.00001 0.00003 -0.00005 -0.00002 2.59165 R30 2.04263 0.00001 -0.00000 0.00001 0.00001 2.04264 R31 2.77217 0.00001 -0.00004 0.00007 0.00003 2.77220 R32 2.70177 -0.00005 0.00007 -0.00012 -0.00004 2.70173 R33 2.65045 0.00006 -0.00006 0.00013 0.00006 2.65052 R34 2.64985 0.00009 -0.00010 0.00020 0.00011 2.64996 R35 2.61895 -0.00005 0.00000 -0.00010 -0.00010 2.61885 R36 2.05164 -0.00001 0.00002 -0.00002 -0.00000 2.05164 R37 2.65025 0.00008 -0.00006 0.00016 0.00010 2.65035 R38 2.05070 0.00001 0.00001 0.00002 0.00003 2.05072 R39 2.64860 0.00003 -0.00005 0.00006 0.00002 2.64862 R40 2.62056 -0.00005 0.00002 -0.00010 -0.00008 2.62048 R41 2.05079 0.00002 0.00000 0.00004 0.00004 2.05083 R42 2.04982 -0.00000 0.00001 -0.00002 -0.00001 2.04982 R43 2.63540 0.00000 -0.00000 -0.00003 -0.00003 2.63536 R44 2.63903 -0.00003 0.00002 -0.00009 -0.00007 2.63897 R45 2.62237 0.00002 0.00001 0.00004 0.00006 2.62243 R46 2.04650 0.00000 -0.00002 0.00003 0.00001 2.04650 R47 2.62299 0.00004 -0.00006 0.00011 0.00005 2.62303 R48 2.63024 -0.00001 0.00004 -0.00003 0.00001 2.63025 R49 2.04967 0.00001 -0.00002 0.00002 0.00000 2.04967 R50 2.61975 0.00001 -0.00004 0.00001 -0.00003 2.61973 R51 2.05033 -0.00000 0.00001 -0.00000 0.00001 2.05033 A1 1.56341 0.00001 -0.00000 0.00016 0.00015 1.56356 A2 1.85670 -0.00024 0.00042 -0.00137 -0.00095 1.85575 A3 1.91563 -0.00001 -0.00013 0.00008 -0.00004 1.91558 A4 2.10645 0.00004 0.00042 -0.00012 0.00030 2.10675 A5 2.25620 -0.00003 -0.00024 0.00009 -0.00014 2.25606 A6 1.78447 0.00004 0.00027 -0.00013 0.00013 1.78461 A7 1.78385 0.00004 0.00022 -0.00007 0.00015 1.78400 A8 1.96270 -0.00004 -0.00005 0.00011 0.00006 1.96276 A9 2.01287 -0.00006 -0.00031 0.00013 -0.00018 2.01270 A10 2.12069 0.00002 0.00016 -0.00011 0.00005 2.12075 A11 2.14959 0.00003 0.00015 -0.00003 0.00012 2.14971 A12 1.92788 -0.00002 -0.00004 -0.00002 -0.00006 1.92782 A13 2.14395 -0.00002 0.00005 -0.00009 -0.00003 2.14392 A14 2.21135 0.00004 -0.00001 0.00010 0.00009 2.21144 A15 1.94184 0.00005 -0.00024 0.00052 0.00027 1.94211 A16 1.90759 -0.00000 -0.00030 0.00024 -0.00005 1.90754 A17 1.86185 0.00002 0.00029 -0.00005 0.00024 1.86210 A18 1.93299 -0.00002 -0.00007 -0.00014 -0.00022 1.93277 A19 1.91853 -0.00003 0.00019 -0.00028 -0.00009 1.91843 A20 1.89927 -0.00001 0.00015 -0.00030 -0.00015 1.89912 A21 1.91863 0.00009 -0.00004 0.00048 0.00044 1.91907 A22 1.93047 -0.00014 -0.00004 -0.00036 -0.00040 1.93007 A23 1.87092 0.00002 0.00011 -0.00019 -0.00008 1.87083 A24 1.91266 -0.00006 0.00003 -0.00017 -0.00014 1.91252 A25 1.90063 0.00000 -0.00008 0.00031 0.00024 1.90087 A26 1.92997 0.00009 0.00001 -0.00005 -0.00004 1.92993 A27 1.93854 0.00002 0.00009 -0.00037 -0.00027 1.93826 A28 1.91606 -0.00032 0.00009 -0.00068 -0.00059 1.91547 A29 1.88931 0.00012 -0.00017 0.00036 0.00020 1.88951 A30 1.91394 0.00020 -0.00033 0.00062 0.00030 1.91424 A31 1.91041 -0.00007 0.00010 -0.00003 0.00007 1.91049 A32 1.89490 0.00005 0.00021 0.00010 0.00031 1.89521 A33 1.91909 -0.00003 -0.00007 -0.00013 -0.00020 1.91889 A34 1.93128 -0.00001 0.00004 -0.00003 0.00000 1.93129 A35 1.92778 0.00001 0.00011 -0.00001 0.00010 1.92788 A36 1.89861 0.00002 -0.00007 0.00012 0.00004 1.89865 A37 1.89297 0.00001 -0.00005 0.00004 -0.00001 1.89295 A38 1.89331 0.00000 0.00005 0.00002 0.00007 1.89338 A39 1.98146 0.00002 0.00006 -0.00020 -0.00013 1.98133 A40 2.15095 0.00015 0.00026 0.00009 0.00035 2.15130 A41 2.15078 -0.00017 -0.00035 0.00011 -0.00022 2.15056 A42 1.92674 -0.00002 -0.00003 -0.00010 -0.00013 1.92661 A43 2.10998 0.00001 -0.00005 0.00009 0.00003 2.11001 A44 2.24611 0.00001 0.00008 0.00003 0.00011 2.24622 A45 1.99037 0.00003 0.00002 0.00002 0.00004 1.99041 A46 2.08342 -0.00001 -0.00005 0.00003 -0.00002 2.08340 A47 2.20933 -0.00001 0.00003 -0.00006 -0.00003 2.20930 A48 2.11643 0.00001 0.00005 -0.00002 0.00003 2.11646 A49 2.08934 -0.00002 -0.00001 -0.00002 -0.00004 2.08931 A50 2.07741 0.00001 -0.00003 0.00004 0.00001 2.07742 A51 2.10739 -0.00002 0.00003 -0.00004 -0.00002 2.10737 A52 2.09659 0.00002 -0.00004 0.00011 0.00007 2.09666 A53 2.07901 -0.00001 0.00002 -0.00007 -0.00005 2.07896 A54 2.08971 -0.00001 0.00005 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A73 2.07668 0.00001 -0.00004 0.00006 0.00002 2.07670 A74 2.13414 -0.00002 0.00005 -0.00010 -0.00005 2.13409 A75 2.06455 0.00001 -0.00005 0.00009 0.00004 2.06459 A76 2.09783 -0.00001 0.00001 -0.00008 -0.00007 2.09776 A77 2.12080 -0.00000 0.00004 -0.00001 0.00003 2.12083 A78 2.08197 -0.00001 0.00003 -0.00006 -0.00003 2.08194 A79 2.12054 0.00001 0.00002 0.00005 0.00008 2.12062 A80 2.08067 0.00000 -0.00005 0.00001 -0.00004 2.08062 A81 2.08438 -0.00004 0.00002 -0.00012 -0.00010 2.08428 A82 2.05365 0.00002 -0.00003 0.00011 0.00008 2.05374 A83 2.14510 0.00001 0.00001 0.00000 0.00001 2.14512 A84 3.14104 -0.00006 0.00049 -0.00322 -0.00273 3.13831 A85 3.14432 -0.00005 0.00052 -0.00178 -0.00126 3.14306 D1 0.00062 -0.00003 0.00053 -0.00125 -0.00072 -0.00010 D2 3.13958 0.00002 0.00049 0.00041 0.00090 3.14049 D3 0.00738 0.00003 -0.00061 0.00132 0.00070 0.00808 D4 -3.10815 0.00002 -0.00029 0.00072 0.00043 -3.10772 D5 1.23854 -0.00002 0.00136 -0.00007 0.00129 1.23983 D6 -0.87597 0.00009 0.00138 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0.00866 D25 -3.13879 -0.00000 0.00047 -0.00015 0.00032 -3.13847 D26 -0.00852 0.00003 -0.00029 0.00081 0.00053 -0.00799 D27 3.13570 -0.00003 -0.00026 -0.00084 -0.00110 3.13460 D28 0.01457 -0.00000 -0.00020 0.00024 0.00004 0.01460 D29 -3.13870 -0.00001 0.00003 -0.00041 -0.00038 -3.13908 D30 0.91095 0.00009 0.00200 0.00036 0.00236 0.91331 D31 3.03611 -0.00006 0.00195 0.00011 0.00206 3.03817 D32 -1.13391 0.00002 0.00193 0.00014 0.00208 -1.13184 D33 3.03636 0.00010 0.00141 0.00093 0.00234 3.03869 D34 -1.12166 -0.00005 0.00135 0.00068 0.00203 -1.11963 D35 0.99150 0.00003 0.00134 0.00071 0.00205 0.99354 D36 -1.14749 0.00006 0.00167 0.00028 0.00195 -1.14553 D37 0.97768 -0.00009 0.00162 0.00003 0.00165 0.97933 D38 3.09084 -0.00001 0.00160 0.00006 0.00167 3.09250 D39 -1.03131 -0.00002 0.00058 0.00029 0.00088 -1.03044 D40 1.08837 0.00003 0.00030 0.00038 0.00068 1.08905 D41 -3.12911 -0.00002 0.00051 0.00032 0.00083 -3.12828 D42 3.13383 -0.00000 0.00064 0.00004 0.00068 3.13451 D43 -1.02967 0.00005 0.00035 0.00013 0.00048 -1.02919 D44 1.03603 -0.00000 0.00056 0.00007 0.00063 1.03667 D45 1.03849 -0.00003 0.00070 -0.00021 0.00050 1.03899 D46 -3.12501 0.00002 0.00042 -0.00012 0.00030 -3.12471 D47 -1.05930 -0.00003 0.00063 -0.00018 0.00045 -1.05885 D48 -0.04055 -0.00007 0.00024 -0.00020 0.00004 -0.04051 D49 -3.13922 -0.00007 0.00017 -0.00038 -0.00022 -3.13944 D50 2.03442 0.00005 0.00022 0.00042 0.00064 2.03506 D51 -1.06425 0.00005 0.00014 0.00024 0.00039 -1.06387 D52 -2.14623 0.00004 0.00021 0.00039 0.00060 -2.14563 D53 1.03828 0.00003 0.00014 0.00021 0.00035 1.03862 D54 1.00258 -0.00012 -0.00035 0.00017 -0.00018 1.00239 D55 3.10037 -0.00013 -0.00047 0.00021 -0.00025 3.10011 D56 -1.08599 -0.00012 -0.00031 0.00021 -0.00010 -1.08609 D57 -1.11835 0.00014 -0.00031 0.00085 0.00053 -1.11781 D58 0.97944 0.00013 -0.00043 0.00089 0.00046 0.97991 D59 3.07627 0.00014 -0.00027 0.00089 0.00061 3.07689 D60 3.08780 -0.00001 -0.00044 0.00037 -0.00007 3.08774 D61 -1.09759 -0.00001 -0.00055 0.00041 -0.00014 -1.09773 D62 0.99924 -0.00001 -0.00040 0.00041 0.00001 0.99925 D63 2.34317 -0.00000 -0.00163 -0.00139 -0.00303 2.34014 D64 -0.80130 0.00006 -0.00167 0.00042 -0.00125 -0.80255 D65 -1.80565 -0.00006 -0.00166 -0.00189 -0.00356 -1.80921 D66 1.33307 0.00000 -0.00170 -0.00008 -0.00178 1.33129 D67 0.28092 0.00000 -0.00161 -0.00150 -0.00311 0.27781 D68 -2.86355 0.00007 -0.00165 0.00032 -0.00133 -2.86488 D69 -0.01379 -0.00003 0.00059 -0.00117 -0.00058 -0.01437 D70 3.14047 -0.00001 0.00035 -0.00047 -0.00012 3.14035 D71 3.09914 -0.00001 0.00024 -0.00051 -0.00027 3.09887 D72 -0.02979 0.00001 -0.00001 0.00019 0.00018 -0.02961 D73 2.85330 0.00001 0.00071 0.00051 0.00122 2.85452 D74 -0.28678 0.00001 0.00074 0.00023 0.00096 -0.28582 D75 -0.30157 -0.00000 0.00097 -0.00023 0.00074 -0.30083 D76 2.84154 -0.00001 0.00100 -0.00051 0.00049 2.84202 D77 3.13074 -0.00000 -0.00001 -0.00016 -0.00017 3.13057 D78 -0.03245 -0.00000 -0.00004 -0.00011 -0.00015 -0.03260 D79 -0.01235 0.00000 -0.00004 0.00012 0.00008 -0.01227 D80 3.10764 0.00000 -0.00006 0.00016 0.00010 3.10774 D81 -3.13417 0.00001 0.00001 0.00021 0.00021 -3.13395 D82 0.00033 -0.00000 0.00012 -0.00009 0.00003 0.00036 D83 0.00890 -0.00000 0.00003 -0.00007 -0.00004 0.00887 D84 -3.13979 -0.00001 0.00014 -0.00036 -0.00022 -3.14001 D85 0.00700 -0.00000 0.00002 -0.00013 -0.00011 0.00689 D86 3.13793 0.00000 -0.00000 0.00005 0.00005 3.13798 D87 -3.11321 -0.00000 0.00004 -0.00017 -0.00013 -3.11334 D88 0.01772 0.00000 0.00002 0.00001 0.00003 0.01774 D89 3.13991 0.00001 -0.00001 0.00029 0.00027 3.14019 D90 0.00193 0.00000 0.00001 0.00008 0.00009 0.00202 D91 0.00890 0.00000 0.00000 0.00011 0.00012 0.00902 D92 -3.12908 -0.00000 0.00003 -0.00010 -0.00007 -3.12915 D93 3.13988 -0.00001 0.00000 -0.00023 -0.00023 3.13965 D94 0.00105 -0.00000 -0.00004 -0.00006 -0.00010 0.00095 D95 -0.00532 -0.00000 -0.00002 -0.00002 -0.00005 -0.00537 D96 3.13903 0.00000 -0.00007 0.00015 0.00008 3.13911 D97 -0.00017 0.00000 -0.00000 0.00002 0.00002 -0.00015 D98 -3.13460 0.00001 -0.00011 0.00032 0.00021 -3.13440 D99 3.13865 -0.00000 0.00005 -0.00016 -0.00011 3.13854 D100 0.00421 0.00000 -0.00006 0.00014 0.00008 0.00429 D101 -3.10083 0.00000 -0.00029 0.00017 -0.00012 -3.10095 D102 0.03039 -0.00000 -0.00021 -0.00004 -0.00024 0.03015 D103 0.00002 0.00000 -0.00022 0.00033 0.00012 0.00014 D104 3.13124 0.00000 -0.00013 0.00013 -0.00000 3.13124 D105 -0.03167 0.00000 0.00005 0.00030 0.00036 -0.03132 D106 3.09889 -0.00000 0.00036 -0.00033 0.00004 3.09893 D107 -3.13156 0.00000 -0.00002 0.00013 0.00011 -3.13146 D108 -0.00100 -0.00001 0.00029 -0.00050 -0.00021 -0.00121 D109 3.14049 -0.00000 0.00006 -0.00014 -0.00008 3.14042 D110 0.00110 0.00000 0.00004 0.00003 0.00007 0.00117 D111 0.00937 -0.00000 -0.00002 0.00007 0.00005 0.00942 D112 -3.13002 0.00000 -0.00004 0.00023 0.00019 -3.12983 D113 -3.14063 -0.00000 0.00006 -0.00008 -0.00002 -3.14065 D114 -0.00056 0.00000 0.00002 0.00008 0.00010 -0.00045 D115 -0.00125 -0.00000 0.00008 -0.00024 -0.00017 -0.00141 D116 3.13883 -0.00000 0.00004 -0.00008 -0.00004 3.13879 D117 0.00027 0.00000 -0.00001 0.00009 0.00007 0.00035 D118 3.14129 0.00000 0.00001 0.00008 0.00009 3.14138 D119 -3.13978 -0.00000 0.00003 -0.00008 -0.00005 -3.13984 D120 0.00123 -0.00000 0.00005 -0.00008 -0.00003 0.00120 D121 3.13160 -0.00000 0.00013 -0.00032 -0.00020 3.13141 D122 0.00085 0.00000 -0.00017 0.00029 0.00012 0.00097 D123 -0.00942 -0.00000 0.00010 -0.00032 -0.00021 -0.00964 D124 -3.14017 0.00000 -0.00020 0.00030 0.00010 -3.14007 Item Value Threshold Converged? Maximum Force 0.000324 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.011979 0.000006 NO RMS Displacement 0.002551 0.000004 NO Predicted change in Energy=-1.361704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996552 7.971334 6.692957 2 9 0 -2.038765 10.788453 2.825227 3 9 0 2.438349 9.512314 0.032980 4 8 0 1.048713 8.398411 4.479967 5 7 0 1.089427 11.139443 5.108017 6 7 0 2.083703 10.848863 5.972080 7 7 0 2.751627 12.425214 4.490872 8 7 0 -0.525539 7.363230 6.473216 9 7 0 3.813908 4.287782 11.929095 10 6 0 3.053620 11.647010 5.562097 11 6 0 1.507145 12.070816 4.230169 12 6 0 -0.147335 10.401726 5.134808 13 6 0 -0.088424 9.167448 4.191581 14 6 0 -1.386870 8.314387 4.363477 15 6 0 -1.368626 7.091314 3.439457 16 6 0 -1.515062 7.867504 5.791388 17 6 0 -2.201930 7.290926 8.053137 18 6 0 -0.886170 7.037870 7.760588 19 6 0 3.019164 4.757526 11.222007 20 6 0 0.114960 6.460364 8.664065 21 6 0 -0.088964 6.428159 10.051381 22 6 0 0.858279 5.868236 10.893855 23 6 0 2.038596 5.334536 10.356230 24 6 0 2.258075 5.370682 8.972404 25 6 0 1.301729 5.929747 8.138266 26 6 0 0.047692 9.650094 2.756456 27 6 0 1.188360 9.340746 2.016176 28 6 0 1.328434 9.824725 0.723141 29 6 0 0.363946 10.621095 0.121275 30 6 0 -0.779379 10.936714 0.849624 31 6 0 -0.916723 10.450597 2.140613 32 1 0 4.013018 11.672708 6.060351 33 1 0 0.878718 12.453812 3.438678 34 1 0 0.881023 7.973361 5.343090 35 1 0 -2.245929 8.944468 4.116983 36 1 0 -2.740271 7.094812 8.969713 37 1 0 -0.986879 6.862163 10.480434 38 1 0 0.698118 5.848347 11.966983 39 1 0 3.173908 4.958584 8.561074 40 1 0 1.463611 5.954226 7.065975 41 1 0 1.964374 8.730432 2.461293 42 1 0 0.509430 10.983217 -0.890727 43 1 0 -1.565967 11.555277 0.430263 44 1 0 -0.967997 11.063559 4.854224 45 1 0 -0.295261 10.075201 6.165620 46 1 0 -0.483383 6.484505 3.642039 47 1 0 -2.259516 6.477180 3.595034 48 1 0 -1.341742 7.403898 2.392322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879841 0.000000 3 F 8.733159 5.428603 0.000000 4 O 4.630755 4.240635 4.790361 0.000000 5 N 5.407788 3.888433 5.497558 2.812359 0.000000 6 N 5.882927 5.186625 6.097955 3.049971 1.348935 7 N 7.597881 5.329279 5.334410 4.372091 2.190202 8 N 2.554209 5.227794 7.408093 2.742793 4.328010 9 N 9.347089 12.625091 13.065430 8.946121 10.044658 10 C 7.168962 5.844653 5.958744 3.967878 2.078910 11 C 6.569199 4.023903 5.002946 3.709329 1.346314 12 C 4.056189 3.010188 5.788391 2.423348 1.440321 13 C 4.018057 2.880697 4.878266 1.402735 2.473045 14 C 2.852234 2.985328 5.900893 2.439815 3.829795 15 C 3.742972 3.807257 5.653175 2.938485 5.021301 16 C 1.737360 4.195750 7.175940 2.928247 4.237446 17 C 1.715946 6.292088 9.528362 4.955881 5.858144 18 C 2.542617 6.305008 8.768764 4.044418 5.268967 19 C 8.187167 11.509155 12.171265 7.911626 9.046193 20 C 3.981182 7.580430 9.445008 4.704742 5.957251 21 C 4.702603 8.662054 10.782749 6.018044 6.929765 22 C 6.077030 9.884541 11.564365 6.897537 7.830388 23 C 6.762026 10.153132 11.143748 6.700572 7.882994 24 C 6.290499 9.252182 9.853879 5.550828 7.041153 25 C 4.973150 7.936896 8.934336 4.420574 6.030623 26 C 5.251828 2.377792 3.626506 2.353560 2.972072 27 C 6.423477 3.628327 2.350526 2.641545 3.578349 28 C 7.601268 4.084797 1.343813 4.028195 4.583966 29 C 7.842269 3.621103 2.353792 4.940387 5.065827 30 C 6.917650 2.347561 3.612422 4.792107 4.654831 31 C 5.585362 1.357138 4.071732 3.680622 3.647552 32 H 7.952009 6.918961 6.593640 4.691028 3.120688 33 H 6.760227 3.414887 4.762734 4.190401 2.135101 34 H 4.105817 4.773840 5.743772 0.976611 3.181630 35 H 2.854131 2.260936 6.240512 3.359257 4.113960 36 H 2.453078 7.203458 10.607904 6.017773 6.777782 37 H 4.428773 8.667434 11.309500 6.519916 7.174192 38 H 6.780341 10.745552 12.604503 7.917143 8.671461 39 H 7.116257 9.698417 9.695664 5.744937 7.380493 40 H 4.909270 7.322591 7.941859 3.582404 5.555186 41 H 6.564602 4.515864 2.594744 2.241365 3.684293 42 H 8.881194 4.509939 2.595673 5.984681 6.028743 43 H 7.356123 2.558791 4.512879 5.762157 5.394944 44 H 4.130112 2.310640 6.103602 3.363064 2.074407 45 H 3.464292 3.834940 6.737859 2.731175 2.041690 46 H 4.223124 4.648695 5.543415 2.590844 5.127501 47 H 3.517505 4.385021 6.631004 3.926655 5.936433 48 H 4.642827 3.482594 4.929604 3.325897 5.219184 6 7 8 9 10 6 N 0.000000 7 N 2.263843 0.000000 8 N 4.382798 6.347692 0.000000 9 N 9.029253 11.075802 7.619435 0.000000 10 C 1.321311 1.358060 5.656084 9.760888 0.000000 11 C 2.204505 1.319962 5.596823 11.187950 2.084521 12 C 2.424559 3.593486 3.341680 9.961630 3.461130 13 C 3.273448 4.332263 2.941450 9.945273 4.230718 14 C 4.588687 5.834577 2.469330 10.024979 5.679878 15 C 5.696659 6.821470 3.160447 10.334041 6.694492 16 C 4.676779 6.377202 1.303203 8.881654 5.933809 17 C 5.946122 7.974232 2.304705 7.760942 7.266468 18 C 5.151948 7.276544 1.375950 6.857855 6.449765 19 C 8.095752 10.206527 6.473456 1.162863 8.916319 20 C 5.511955 7.742544 2.454634 5.390987 6.720061 21 C 6.395607 8.657533 3.724006 4.831090 7.567424 22 C 7.108599 9.358254 4.867444 3.507891 8.163418 23 C 7.044899 9.229764 5.076237 2.592553 7.991326 24 C 6.248425 8.372225 4.238478 3.512166 7.187168 25 C 5.431532 7.589254 2.857652 4.835026 6.510980 26 C 3.990316 4.245085 4.401437 11.272802 4.571093 27 C 4.327266 4.252278 5.168484 11.432056 4.622944 28 C 5.400986 4.794144 6.523767 12.743968 5.450916 29 C 6.102570 5.296154 7.193888 13.836101 6.155436 30 C 5.868945 5.286050 6.667759 13.713543 6.115865 31 C 4.882756 4.783265 5.334445 12.496941 5.376019 32 H 2.099707 2.149567 6.272205 9.434985 1.081370 33 H 3.232024 2.148422 6.090516 12.140287 3.144843 34 H 3.179713 4.903512 1.904694 8.096960 4.273621 35 H 5.080731 6.101718 3.318417 10.928652 6.121872 36 H 6.808041 8.867590 3.348072 7.719755 8.118098 37 H 6.756293 8.988816 4.064689 5.636809 7.963066 38 H 7.928674 10.166825 5.828695 3.484959 8.955191 39 H 6.525858 8.514425 4.881330 3.493299 7.330987 40 H 5.053572 7.082643 2.508660 5.652509 6.098980 41 H 4.102147 4.288399 4.915733 10.620602 4.394072 42 H 7.042337 6.005699 8.270618 14.835642 6.967960 43 H 6.673144 5.990572 7.427855 14.628146 6.905412 44 H 3.257080 3.977655 4.063168 10.900989 4.124913 45 H 2.509079 4.196531 2.739056 9.143146 3.748310 46 H 5.573745 6.817465 2.964708 9.589973 6.545874 47 H 6.604961 7.828997 3.475010 10.542131 7.669804 48 H 6.034577 6.809787 4.161915 11.280112 6.882636 11 12 13 14 15 11 C 0.000000 12 C 2.518241 0.000000 13 C 3.313137 1.554538 0.000000 14 C 4.743823 2.547230 1.563082 0.000000 15 C 5.804371 3.914664 2.552439 1.532988 0.000000 16 C 5.407308 2.953651 2.506897 1.501688 2.481026 17 C 7.156792 4.734457 4.785380 3.914766 4.692578 18 C 6.597148 4.330833 4.231939 3.663408 4.348309 19 C 10.230162 8.884688 8.861794 8.894034 9.234032 20 C 7.285245 5.297054 5.231900 4.918125 5.467692 21 C 8.262787 6.321813 6.468458 6.131449 6.767189 22 C 9.126760 7.398000 7.530041 7.325994 7.875473 23 C 9.120774 7.597233 7.564279 7.518405 7.908045 24 C 8.242845 6.769382 6.540471 6.572156 6.835718 25 C 7.282043 5.578453 5.290705 5.211920 5.528005 26 C 3.187746 2.501908 1.520217 2.534679 3.003299 27 C 3.529401 3.554663 2.528359 3.632498 3.691050 28 C 4.168466 4.687604 3.803890 4.786026 4.703621 29 C 4.504621 5.044309 4.345701 5.136393 5.145046 30 C 4.235855 4.364459 3.844008 4.426376 4.673495 31 C 3.586989 3.091852 2.557151 3.118582 3.629875 32 H 3.128491 4.447534 5.156593 6.581527 7.537928 33 H 1.080770 2.853192 3.507480 4.808636 5.814374 34 H 4.291825 2.645346 1.921365 2.493849 3.076158 35 H 4.885943 2.750213 2.170280 1.093501 2.159370 36 H 8.078641 5.689068 5.844541 4.953430 5.697820 37 H 8.509761 6.465992 6.758049 6.299691 7.055040 38 H 9.961523 8.253888 8.490698 8.260862 8.862003 39 H 8.492272 7.238629 6.888383 7.048541 7.170364 40 H 6.742133 5.109286 4.582112 4.582478 4.739849 41 H 3.807380 3.794762 2.720084 3.875853 3.840886 42 H 5.329342 6.089052 5.429945 6.190741 6.117557 43 H 4.914172 5.047370 4.693865 5.099570 5.387129 44 H 2.744147 1.090980 2.192711 2.823868 4.235658 45 H 3.313174 1.091363 2.182573 2.745869 4.181825 46 H 5.959443 4.205461 2.766979 2.164539 1.092205 47 H 6.773471 4.715324 3.508142 2.174247 1.093184 48 H 5.768359 4.234951 2.813939 2.171746 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.433052 0.000000 18 C 2.227452 1.371440 0.000000 19 C 7.728052 6.612086 5.695001 0.000000 20 C 3.590165 2.535951 1.466986 4.228135 0.000000 21 C 4.717309 3.033475 2.501004 3.717774 1.402593 22 C 5.972017 4.411191 3.772070 2.451690 2.423861 23 C 6.315235 5.207087 4.265321 1.429694 2.798443 24 C 5.530781 4.942068 3.759560 2.452739 2.423926 25 C 4.146933 3.759746 2.481428 3.719293 1.402298 26 C 3.851057 6.219430 5.721638 10.219218 6.714071 27 C 4.871464 7.220854 6.527264 10.445337 7.324153 28 C 6.132154 8.521294 7.886488 11.779697 8.709175 29 C 6.577470 8.977092 8.530029 12.831908 9.505416 30 C 5.863644 8.197928 7.935604 12.656920 9.050030 31 C 4.512043 6.825923 6.575085 11.418142 7.716330 32 H 6.716516 7.861094 6.955183 8.686206 7.010187 33 H 5.683278 7.578854 7.150256 11.153230 7.988080 34 H 2.439959 4.161090 3.137261 7.033840 3.728926 35 H 2.120767 4.269596 4.331272 9.784327 5.693903 36 H 3.492841 1.080918 2.214253 6.611114 2.940798 37 H 4.824608 2.748082 2.727376 4.585610 2.162103 38 H 6.863901 5.080306 4.649591 2.670606 3.409385 39 H 6.174092 5.881960 4.631247 2.673001 3.409269 40 H 3.762672 4.024605 2.679224 4.596133 2.151494 41 H 4.892918 7.120322 6.250831 9.677121 6.859148 42 H 7.645711 10.048741 9.610344 13.848333 10.578557 43 H 6.507221 8.757702 8.637288 13.553397 9.827469 44 H 3.375252 5.097881 4.965865 9.808780 6.072651 45 H 2.549881 3.866561 3.481160 8.051716 4.413338 46 H 2.756219 4.802239 4.175032 8.526793 5.057602 47 H 2.703920 4.532128 4.421797 9.433578 5.597633 48 H 3.434912 5.726912 5.399981 10.197260 6.507457 21 22 23 24 25 21 C 0.000000 22 C 1.385837 0.000000 23 C 2.411526 1.402507 0.000000 24 C 2.791243 2.428777 1.401588 0.000000 25 C 2.417117 2.791720 2.411765 1.386700 0.000000 26 C 7.975930 9.009815 8.963498 7.863661 6.661642 27 C 8.641715 9.538368 9.291346 8.080520 7.009119 28 C 10.028048 10.923291 10.651879 9.420885 8.375897 29 C 10.788551 11.784842 11.640724 10.464084 9.335969 30 C 10.270155 11.369168 11.388632 10.304679 9.084329 31 C 8.913217 10.038322 10.119503 9.086157 7.831440 32 H 7.762723 8.185783 7.907296 7.160686 6.682097 33 H 8.998485 9.947356 9.994095 9.093706 8.051614 34 H 5.049408 5.936586 5.782295 4.673556 3.488031 35 H 6.797161 8.063827 8.385521 7.525498 6.151841 36 H 2.940045 4.261030 5.278122 5.287352 4.287943 37 H 1.085679 2.136216 3.391545 3.876648 3.404833 38 H 2.150631 1.085197 2.157640 3.410151 3.876861 39 H 3.876468 3.410494 2.157049 1.085251 2.151041 40 H 3.398198 3.876401 3.397116 2.146198 1.084717 41 H 8.193051 8.973500 8.594628 7.332718 6.364821 42 H 11.867450 12.851502 12.678327 11.482146 10.377284 43 H 11.001581 12.153442 12.256235 11.217873 9.964114 44 H 7.019264 8.173359 8.493136 7.731481 6.503277 45 H 5.333161 6.433149 6.744034 6.044010 4.860710 46 H 6.421713 7.400586 7.263825 6.096637 4.869336 47 H 6.811616 7.960166 8.092785 7.109787 5.798544 48 H 7.821937 8.914842 8.895660 7.771109 6.494377 26 27 28 29 30 26 C 0.000000 27 C 1.394573 0.000000 28 C 2.409392 1.387731 0.000000 29 C 2.826135 2.430967 1.388050 0.000000 30 C 2.444473 2.789257 2.386502 1.391870 0.000000 31 C 1.396482 2.382987 2.727943 2.397271 1.386300 32 H 5.543509 5.456381 6.253626 7.049414 7.117614 33 H 3.002809 3.436651 3.806374 3.824788 3.428421 34 H 3.193204 3.610063 4.997165 5.877518 5.632907 35 H 2.758558 4.045339 5.006904 5.058479 4.098225 36 H 7.273704 8.296387 9.592327 10.018268 9.194627 37 H 8.276637 9.083981 10.456683 11.102543 10.459327 38 H 9.985497 10.557261 11.942901 12.775430 12.315444 39 H 8.091791 8.122896 9.408417 10.544673 10.527725 40 H 5.851173 6.086440 7.431728 8.439063 8.276425 41 H 2.146292 1.082964 2.150133 3.407589 3.872123 42 H 3.910546 3.407161 2.148823 1.084641 2.166106 43 H 3.412446 3.873704 3.384988 2.166272 1.084990 44 H 2.725828 3.958848 4.886119 4.936665 4.011046 45 H 3.452641 4.467488 5.685042 6.104643 5.407069 46 H 3.329752 3.687311 4.791630 5.497738 5.263778 47 H 4.011709 4.751911 5.685703 6.010124 5.442016 48 H 2.666181 3.208470 3.971953 4.291548 3.895762 31 32 33 34 35 31 C 0.000000 32 H 6.415625 0.000000 33 H 2.986880 4.160184 0.000000 34 H 4.429949 4.899901 4.868391 0.000000 35 H 2.818023 7.098902 4.747528 3.496315 0.000000 36 H 7.824527 8.661896 8.509308 5.199809 5.216761 37 H 9.079338 8.226631 9.183317 5.578182 6.812834 38 H 10.970231 8.933088 10.788734 6.958814 8.937331 39 H 9.387107 7.213681 9.364042 4.970073 8.062993 40 H 7.081139 6.341277 7.466191 2.717471 5.603463 41 H 3.370834 5.080073 3.999686 3.170419 4.529213 42 H 3.392141 7.814603 4.587240 6.932373 6.068415 43 H 2.137085 7.926964 3.979248 6.553911 4.568432 44 H 2.782452 5.161039 2.710523 3.634170 2.582089 45 H 4.089966 4.596127 3.804239 2.545178 3.046405 46 H 4.262856 7.278963 6.126116 2.640430 3.063259 47 H 4.439198 8.509759 6.752266 3.893231 2.521929 48 H 3.086482 7.768567 5.614885 3.737915 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326110 0.000000 38 H 4.728618 2.465131 0.000000 39 H 6.301427 4.961826 4.303654 0.000000 40 H 4.753712 4.299742 4.961559 2.480270 0.000000 41 H 8.195637 8.746825 10.013389 7.273042 5.400109 42 H 11.086412 12.187097 13.846415 11.520946 9.460990 43 H 9.705511 11.107051 13.068705 11.493166 9.196890 44 H 5.985746 7.021846 8.975841 8.256321 6.075347 45 H 4.766941 5.423980 7.246303 6.629714 4.570197 46 H 5.818086 6.867297 8.432398 6.316733 3.974333 47 H 5.431369 7.012599 8.901268 7.515969 5.116893 48 H 6.731530 8.113998 9.912361 8.026466 5.640442 41 42 43 44 45 41 H 0.000000 42 H 4.292778 0.000000 43 H 4.956625 2.525775 0.000000 44 H 4.446167 5.932429 4.491190 0.000000 45 H 4.542729 7.159893 6.058023 1.774594 0.000000 46 H 3.525601 6.462976 6.099198 4.761509 4.392829 47 H 4.919732 6.934947 6.023608 4.928332 4.838592 48 H 3.562984 5.197766 4.597162 4.426485 4.740123 46 47 48 46 H 0.000000 47 H 1.776771 0.000000 48 H 1.773092 1.774157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334565 0.0738522 0.0661016 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.1643744860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.1100076666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.002642 0.000494 0.000092 Rot= 1.000000 -0.000001 -0.000018 0.000072 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352239 A.U. after 8 cycles NFock= 8 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 -0.000007947 -0.000005136 0.000004025 2 9 0.000004725 -0.000010353 -0.000008866 3 9 -0.000009915 0.000004538 0.000010745 4 8 -0.000005367 0.000011631 0.000034121 5 7 0.000034201 -0.000006548 0.000006472 6 7 -0.000007340 -0.000029129 -0.000025243 7 7 -0.000008050 -0.000002666 -0.000030656 8 7 0.000090854 0.000025076 -0.000053694 9 7 0.000061554 -0.000049088 -0.000040089 10 6 -0.000022779 0.000020765 0.000045924 11 6 0.000012428 0.000030879 -0.000013158 12 6 -0.000004173 0.000001608 0.000006303 13 6 0.000040847 0.000012905 -0.000015416 14 6 -0.000090998 -0.000018153 -0.000043908 15 6 0.000027952 -0.000006168 -0.000007084 16 6 -0.000024090 0.000045882 0.000022512 17 6 0.000003828 0.000020428 -0.000013434 18 6 -0.000001473 0.000002181 -0.000013890 19 6 -0.000128469 0.000103097 0.000094997 20 6 -0.000015292 0.000000705 -0.000009039 21 6 -0.000009005 0.000008343 0.000024600 22 6 -0.000016801 -0.000001350 0.000051012 23 6 0.000062935 -0.000045461 -0.000074428 24 6 0.000012268 -0.000005069 -0.000022048 25 6 0.000033236 -0.000005476 -0.000017818 26 6 -0.000013908 0.000026735 0.000008993 27 6 -0.000003283 0.000006164 -0.000007927 28 6 0.000043865 -0.000011779 -0.000011129 29 6 -0.000037188 0.000008669 0.000024295 30 6 0.000000255 0.000014364 -0.000025394 31 6 0.000008398 0.000000718 -0.000004840 32 1 -0.000004932 -0.000000958 0.000002539 33 1 -0.000013423 -0.000011126 0.000013696 34 1 -0.000011868 -0.000066740 0.000081094 35 1 -0.000007446 -0.000038524 0.000020436 36 1 -0.000004583 -0.000003265 -0.000003672 37 1 0.000007148 -0.000009748 0.000004840 38 1 -0.000010111 0.000002255 -0.000003056 39 1 -0.000001483 0.000002896 -0.000009142 40 1 0.000004053 -0.000003517 0.000001432 41 1 0.000002110 -0.000000959 -0.000000948 42 1 0.000000879 0.000003493 -0.000005177 43 1 0.000005970 -0.000000096 -0.000005765 44 1 0.000005246 -0.000035257 0.000017517 45 1 -0.000013355 -0.000006343 -0.000005330 46 1 0.000003114 -0.000003579 -0.000002742 47 1 0.000007993 0.000013009 -0.000004288 48 1 -0.000000581 0.000010148 0.000002628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128469 RMS 0.000029304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196711 RMS 0.000030063 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= -1.21D-06 DEPred=-1.36D-06 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 2.1213D-01 3.3524D-02 Trust test= 8.86D-01 RLast= 1.12D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00207 0.00330 0.00349 0.00818 0.00986 Eigenvalues --- 0.01147 0.01193 0.01284 0.01602 0.01647 Eigenvalues --- 0.01700 0.01800 0.01812 0.02016 0.02060 Eigenvalues --- 0.02068 0.02127 0.02134 0.02166 0.02170 Eigenvalues --- 0.02177 0.02189 0.02197 0.02199 0.02205 Eigenvalues --- 0.02217 0.02225 0.02227 0.02241 0.02245 Eigenvalues --- 0.02252 0.02328 0.02367 0.02456 0.02518 Eigenvalues --- 0.02573 0.03026 0.03539 0.04528 0.04655 Eigenvalues --- 0.05085 0.05473 0.05599 0.05652 0.05694 Eigenvalues --- 0.05945 0.06970 0.08409 0.09396 0.12582 Eigenvalues --- 0.15650 0.15939 0.15984 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16034 0.16104 0.17330 0.17616 Eigenvalues --- 0.19105 0.19912 0.21264 0.21976 0.22256 Eigenvalues --- 0.22425 0.22939 0.23270 0.23513 0.23757 Eigenvalues --- 0.23874 0.24363 0.24655 0.24883 0.24975 Eigenvalues --- 0.24994 0.25011 0.25114 0.25282 0.25604 Eigenvalues --- 0.27041 0.27963 0.29151 0.29936 0.30642 Eigenvalues --- 0.30734 0.31852 0.33257 0.34431 0.34470 Eigenvalues --- 0.34568 0.34587 0.34890 0.34972 0.35302 Eigenvalues --- 0.35350 0.35361 0.35392 0.35427 0.35442 Eigenvalues --- 0.35644 0.35884 0.35905 0.35981 0.36202 Eigenvalues --- 0.39704 0.40193 0.41204 0.41647 0.42314 Eigenvalues --- 0.42885 0.43450 0.45341 0.45788 0.46461 Eigenvalues --- 0.46564 0.46818 0.46867 0.46882 0.47646 Eigenvalues --- 0.47771 0.47900 0.48281 0.50364 0.51854 Eigenvalues --- 0.52510 0.53407 0.54354 0.56166 0.59429 Eigenvalues --- 0.63477 0.64409 1.26288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.59465095D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78510 0.70231 -0.13530 -0.21580 -1.33873 RFO-DIIS coefs: 0.31812 0.28777 0.28237 0.31415 Iteration 1 RMS(Cart)= 0.00153121 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28314 -0.00001 -0.00011 0.00002 -0.00009 3.28304 R2 3.24267 -0.00000 0.00003 -0.00001 0.00001 3.24268 R3 2.56462 -0.00001 0.00009 -0.00005 0.00004 2.56466 R4 2.53944 -0.00002 -0.00002 -0.00001 -0.00004 2.53940 R5 2.65078 0.00004 0.00001 -0.00006 -0.00005 2.65074 R6 1.84553 0.00010 -0.00015 0.00014 -0.00001 1.84552 R7 2.54912 -0.00002 0.00002 -0.00007 -0.00005 2.54907 R8 2.54417 0.00000 -0.00003 0.00005 0.00002 2.54419 R9 2.72181 0.00000 -0.00022 0.00020 -0.00002 2.72180 R10 2.49692 -0.00000 0.00005 -0.00003 0.00002 2.49694 R11 2.56636 0.00003 -0.00009 0.00008 -0.00001 2.56635 R12 2.49437 -0.00001 0.00004 -0.00005 -0.00002 2.49435 R13 2.46270 0.00001 -0.00006 0.00010 0.00004 2.46273 R14 2.60017 -0.00001 -0.00010 0.00010 0.00000 2.60017 R15 2.19749 0.00004 -0.00005 0.00005 0.00000 2.19749 R16 2.04349 -0.00000 0.00002 -0.00002 0.00000 2.04350 R17 2.04236 -0.00001 0.00006 -0.00006 -0.00000 2.04236 R18 2.93765 -0.00004 -0.00026 0.00026 -0.00000 2.93765 R19 2.06165 -0.00003 0.00008 -0.00010 -0.00002 2.06163 R20 2.06238 -0.00000 0.00012 -0.00011 0.00001 2.06239 R21 2.95380 -0.00003 -0.00026 0.00026 -0.00001 2.95379 R22 2.87279 0.00004 0.00020 -0.00014 0.00006 2.87285 R23 2.89693 -0.00001 0.00003 -0.00003 0.00000 2.89693 R24 2.83778 -0.00008 -0.00029 0.00025 -0.00004 2.83774 R25 2.06642 -0.00002 0.00008 -0.00010 -0.00002 2.06640 R26 2.06397 0.00000 0.00000 -0.00000 -0.00000 2.06397 R27 2.06582 -0.00001 0.00005 -0.00007 -0.00002 2.06580 R28 2.06571 -0.00000 -0.00004 0.00005 0.00001 2.06572 R29 2.59165 0.00002 0.00006 -0.00005 0.00001 2.59166 R30 2.04264 0.00000 -0.00001 0.00001 0.00000 2.04264 R31 2.77220 0.00000 -0.00006 0.00007 0.00001 2.77221 R32 2.70173 -0.00003 0.00013 -0.00016 -0.00003 2.70170 R33 2.65052 0.00003 -0.00012 0.00016 0.00004 2.65055 R34 2.64996 0.00004 -0.00019 0.00023 0.00005 2.65001 R35 2.61885 -0.00001 0.00003 -0.00007 -0.00004 2.61881 R36 2.05164 -0.00001 0.00003 -0.00004 -0.00001 2.05163 R37 2.65035 0.00003 -0.00012 0.00016 0.00004 2.65040 R38 2.05072 -0.00000 0.00000 0.00001 0.00001 2.05073 R39 2.64862 0.00003 -0.00008 0.00010 0.00002 2.64864 R40 2.62048 -0.00001 0.00005 -0.00008 -0.00003 2.62046 R41 2.05083 0.00000 -0.00001 0.00002 0.00001 2.05084 R42 2.04982 -0.00000 0.00002 -0.00002 -0.00000 2.04982 R43 2.63536 0.00001 0.00000 -0.00001 -0.00001 2.63535 R44 2.63897 0.00001 0.00006 -0.00006 -0.00000 2.63897 R45 2.62243 0.00000 0.00001 0.00002 0.00002 2.62246 R46 2.04650 0.00000 -0.00003 0.00003 -0.00000 2.04650 R47 2.62303 0.00002 -0.00009 0.00011 0.00002 2.62305 R48 2.63025 -0.00002 0.00004 -0.00005 -0.00001 2.63024 R49 2.04967 0.00001 -0.00002 0.00003 0.00000 2.04968 R50 2.61973 0.00001 -0.00005 0.00004 -0.00001 2.61972 R51 2.05033 -0.00000 0.00001 -0.00001 0.00000 2.05034 A1 1.56356 -0.00004 -0.00011 0.00013 0.00002 1.56357 A2 1.85575 0.00003 0.00094 -0.00094 0.00000 1.85575 A3 1.91558 0.00002 -0.00013 0.00012 -0.00000 1.91558 A4 2.10675 -0.00000 0.00038 -0.00021 0.00017 2.10693 A5 2.25606 -0.00001 -0.00022 0.00011 -0.00011 2.25595 A6 1.78461 -0.00001 0.00023 -0.00019 0.00004 1.78465 A7 1.78400 -0.00001 0.00020 -0.00015 0.00004 1.78405 A8 1.96276 -0.00005 -0.00013 0.00009 -0.00004 1.96272 A9 2.01270 0.00001 -0.00026 0.00021 -0.00006 2.01264 A10 2.12075 -0.00001 0.00015 -0.00014 0.00001 2.12076 A11 2.14971 0.00000 0.00011 -0.00006 0.00005 2.14976 A12 1.92782 -0.00000 -0.00003 0.00001 -0.00002 1.92779 A13 2.14392 -0.00002 0.00009 -0.00011 -0.00002 2.14390 A14 2.21144 0.00002 -0.00006 0.00010 0.00004 2.21148 A15 1.94211 -0.00000 -0.00039 0.00048 0.00009 1.94220 A16 1.90754 0.00001 -0.00029 0.00027 -0.00002 1.90752 A17 1.86210 0.00001 0.00027 -0.00013 0.00013 1.86223 A18 1.93277 -0.00000 -0.00006 -0.00001 -0.00007 1.93270 A19 1.91843 -0.00001 0.00024 -0.00032 -0.00008 1.91836 A20 1.89912 -0.00001 0.00026 -0.00032 -0.00005 1.89907 A21 1.91907 -0.00001 -0.00022 0.00018 -0.00003 1.91904 A22 1.93007 -0.00004 -0.00017 0.00012 -0.00006 1.93001 A23 1.87083 0.00004 0.00026 -0.00015 0.00011 1.87094 A24 1.91252 -0.00001 0.00005 -0.00011 -0.00006 1.91246 A25 1.90087 -0.00000 -0.00006 0.00013 0.00007 1.90094 A26 1.92993 0.00003 0.00014 -0.00017 -0.00003 1.92990 A27 1.93826 0.00003 0.00017 -0.00022 -0.00005 1.93821 A28 1.91547 -0.00020 -0.00013 -0.00022 -0.00035 1.91513 A29 1.88951 0.00008 -0.00011 0.00028 0.00016 1.88967 A30 1.91424 0.00012 -0.00052 0.00064 0.00012 1.91437 A31 1.91049 -0.00005 0.00024 -0.00022 0.00002 1.91051 A32 1.89521 0.00002 0.00035 -0.00026 0.00009 1.89529 A33 1.91889 0.00001 -0.00008 0.00007 -0.00001 1.91888 A34 1.93129 -0.00001 0.00008 -0.00011 -0.00003 1.93126 A35 1.92788 -0.00002 0.00010 -0.00009 0.00001 1.92789 A36 1.89865 0.00000 -0.00010 0.00010 0.00001 1.89866 A37 1.89295 0.00001 -0.00009 0.00008 -0.00000 1.89295 A38 1.89338 0.00001 0.00006 -0.00004 0.00002 1.89340 A39 1.98133 0.00006 0.00020 -0.00017 0.00003 1.98136 A40 2.15130 0.00009 0.00028 -0.00004 0.00024 2.15154 A41 2.15056 -0.00015 -0.00050 0.00022 -0.00027 2.15028 A42 1.92661 0.00002 0.00002 -0.00005 -0.00003 1.92659 A43 2.11001 -0.00001 -0.00007 0.00004 -0.00003 2.10998 A44 2.24622 -0.00001 0.00004 0.00002 0.00006 2.24628 A45 1.99041 0.00001 0.00003 -0.00001 0.00002 1.99043 A46 2.08340 -0.00001 -0.00008 0.00006 -0.00002 2.08338 A47 2.20930 0.00000 0.00006 -0.00005 0.00000 2.20931 A48 2.11646 -0.00000 0.00008 -0.00006 0.00001 2.11647 A49 2.08931 -0.00001 -0.00002 -0.00001 -0.00002 2.08929 A50 2.07742 0.00001 -0.00006 0.00007 0.00001 2.07743 A51 2.10737 -0.00000 0.00005 -0.00005 0.00000 2.10737 A52 2.09666 0.00001 -0.00010 0.00014 0.00004 2.09670 A53 2.07896 -0.00001 0.00005 -0.00010 -0.00004 2.07892 A54 2.08972 -0.00002 0.00009 -0.00010 -0.00001 2.08971 A55 2.10329 -0.00000 0.00009 -0.00010 -0.00001 2.10328 A56 2.09013 0.00002 -0.00018 0.00020 0.00002 2.09015 A57 2.09284 -0.00005 0.00008 -0.00013 -0.00006 2.09278 A58 2.09544 0.00002 0.00013 -0.00009 0.00004 2.09548 A59 2.09491 0.00003 -0.00021 0.00023 0.00002 2.09493 A60 2.09014 -0.00001 0.00016 -0.00016 -0.00000 2.09013 A61 2.09044 0.00002 -0.00018 0.00020 0.00002 2.09046 A62 2.10261 -0.00000 0.00003 -0.00004 -0.00002 2.10259 A63 2.10675 -0.00000 -0.00002 0.00001 -0.00001 2.10674 A64 2.08108 0.00001 -0.00013 0.00014 0.00001 2.08109 A65 2.09533 -0.00000 0.00015 -0.00015 -0.00000 2.09533 A66 2.09894 0.00000 0.00001 0.00002 0.00003 2.09897 A67 2.13704 0.00002 0.00003 -0.00005 -0.00002 2.13703 A68 2.04646 -0.00002 -0.00005 0.00004 -0.00001 2.04645 A69 2.09417 0.00001 0.00001 -0.00001 0.00000 2.09417 A70 2.08625 -0.00000 -0.00001 -0.00002 -0.00003 2.08623 A71 2.10271 -0.00001 -0.00000 0.00003 0.00002 2.10274 A72 2.07239 0.00000 0.00001 -0.00000 0.00000 2.07240 A73 2.07670 0.00001 -0.00006 0.00007 0.00001 2.07671 A74 2.13409 -0.00001 0.00005 -0.00007 -0.00001 2.13408 A75 2.06459 0.00001 -0.00006 0.00008 0.00001 2.06461 A76 2.09776 -0.00000 -0.00000 -0.00002 -0.00002 2.09774 A77 2.12083 -0.00001 0.00006 -0.00006 0.00001 2.12084 A78 2.08194 -0.00001 0.00005 -0.00007 -0.00002 2.08192 A79 2.12062 -0.00000 0.00003 -0.00001 0.00002 2.12064 A80 2.08062 0.00001 -0.00008 0.00008 0.00000 2.08062 A81 2.08428 -0.00001 0.00009 -0.00011 -0.00003 2.08425 A82 2.05374 -0.00001 -0.00008 0.00008 -0.00000 2.05374 A83 2.14512 0.00001 -0.00000 0.00003 0.00003 2.14515 A84 3.13831 0.00017 0.00095 0.00252 0.00347 3.14178 A85 3.14306 0.00004 0.00051 0.00010 0.00060 3.14366 D1 -0.00010 0.00000 0.00033 -0.00042 -0.00009 -0.00019 D2 3.14049 0.00002 0.00051 0.00016 0.00067 3.14116 D3 0.00808 -0.00000 -0.00053 0.00057 0.00004 0.00812 D4 -3.10772 0.00000 -0.00026 0.00033 0.00007 -3.10765 D5 1.23983 -0.00001 0.00083 0.00011 0.00093 1.24077 D6 -0.87453 0.00004 0.00102 0.00005 0.00107 -0.87346 D7 -2.97957 0.00000 0.00079 0.00028 0.00107 -2.97850 D8 0.01004 0.00001 -0.00010 0.00015 0.00005 0.01009 D9 3.05592 0.00001 0.00031 0.00039 0.00069 3.05660 D10 -0.01241 -0.00000 0.00021 -0.00014 0.00007 -0.01234 D11 3.13446 -0.00000 -0.00056 0.00043 -0.00012 3.13434 D12 -3.04768 -0.00000 -0.00027 -0.00038 -0.00065 -3.04833 D13 0.09919 -0.00000 -0.00104 0.00019 -0.00085 0.09835 D14 -1.57629 0.00001 0.00040 0.00027 0.00067 -1.57561 D15 2.56692 0.00000 0.00094 -0.00022 0.00071 2.56763 D16 0.51628 -0.00000 0.00063 0.00008 0.00071 0.51700 D17 1.44887 0.00001 0.00090 0.00055 0.00145 1.45033 D18 -0.69111 0.00001 0.00144 0.00005 0.00149 -0.68961 D19 -2.74174 0.00000 0.00114 0.00036 0.00149 -2.74025 D20 -0.00482 -0.00002 -0.00004 -0.00012 -0.00017 -0.00499 D21 3.12883 0.00000 0.00002 0.00003 0.00005 3.12888 D22 -0.00226 0.00002 0.00016 0.00004 0.00021 -0.00206 D23 -3.13577 -0.00000 0.00010 -0.00011 -0.00001 -3.13578 D24 0.00866 -0.00001 -0.00022 0.00006 -0.00016 0.00850 D25 -3.13847 -0.00001 0.00059 -0.00054 0.00005 -3.13842 D26 -0.00799 0.00000 -0.00003 0.00014 0.00011 -0.00789 D27 3.13460 -0.00002 -0.00022 -0.00043 -0.00065 3.13395 D28 0.01460 -0.00000 -0.00040 0.00032 -0.00008 0.01453 D29 -3.13908 -0.00000 -0.00006 -0.00005 -0.00011 -3.13919 D30 0.91331 0.00004 0.00159 -0.00061 0.00098 0.91429 D31 3.03817 -0.00003 0.00126 -0.00042 0.00085 3.03902 D32 -1.13184 -0.00000 0.00143 -0.00061 0.00082 -1.13102 D33 3.03869 0.00005 0.00090 0.00006 0.00096 3.03966 D34 -1.11963 -0.00002 0.00058 0.00025 0.00083 -1.11880 D35 0.99354 0.00001 0.00074 0.00006 0.00080 0.99435 D36 -1.14553 0.00003 0.00135 -0.00054 0.00081 -1.14473 D37 0.97933 -0.00004 0.00103 -0.00035 0.00067 0.98000 D38 3.09250 -0.00001 0.00119 -0.00054 0.00065 3.09315 D39 -1.03044 -0.00004 0.00037 -0.00009 0.00028 -1.03016 D40 1.08905 -0.00001 -0.00024 0.00042 0.00017 1.08922 D41 -3.12828 -0.00005 0.00004 0.00014 0.00017 -3.12810 D42 3.13451 0.00001 0.00072 -0.00032 0.00040 3.13490 D43 -1.02919 0.00004 0.00011 0.00019 0.00029 -1.02890 D44 1.03667 0.00000 0.00038 -0.00009 0.00029 1.03696 D45 1.03899 0.00000 0.00067 -0.00030 0.00037 1.03935 D46 -3.12471 0.00003 0.00006 0.00020 0.00026 -3.12445 D47 -1.05885 -0.00001 0.00033 -0.00007 0.00026 -1.05859 D48 -0.04051 -0.00001 0.00000 -0.00019 -0.00019 -0.04070 D49 -3.13944 -0.00001 0.00002 -0.00041 -0.00039 -3.13983 D50 2.03506 0.00000 -0.00014 0.00001 -0.00013 2.03493 D51 -1.06387 0.00000 -0.00012 -0.00021 -0.00033 -1.06420 D52 -2.14563 0.00000 -0.00003 -0.00015 -0.00017 -2.14581 D53 1.03862 0.00000 -0.00001 -0.00037 -0.00038 1.03825 D54 1.00239 -0.00008 -0.00077 0.00070 -0.00008 1.00232 D55 3.10011 -0.00007 -0.00089 0.00080 -0.00009 3.10002 D56 -1.08609 -0.00008 -0.00069 0.00061 -0.00007 -1.08616 D57 -1.11781 0.00007 -0.00038 0.00069 0.00031 -1.11751 D58 0.97991 0.00008 -0.00050 0.00079 0.00029 0.98020 D59 3.07689 0.00007 -0.00030 0.00061 0.00031 3.07720 D60 3.08774 0.00000 -0.00065 0.00076 0.00011 3.08785 D61 -1.09773 0.00001 -0.00077 0.00086 0.00009 -1.09763 D62 0.99925 0.00000 -0.00056 0.00068 0.00011 0.99937 D63 2.34014 -0.00000 -0.00125 -0.00057 -0.00182 2.33832 D64 -0.80255 0.00002 -0.00105 0.00006 -0.00099 -0.80354 D65 -1.80921 -0.00002 -0.00145 -0.00057 -0.00202 -1.81123 D66 1.33129 0.00001 -0.00125 0.00005 -0.00120 1.33009 D67 0.27781 0.00000 -0.00124 -0.00062 -0.00187 0.27594 D68 -2.86488 0.00003 -0.00104 0.00000 -0.00104 -2.86592 D69 -0.01437 0.00000 0.00063 -0.00062 0.00001 -0.01436 D70 3.14035 0.00000 0.00028 -0.00022 0.00005 3.14040 D71 3.09887 0.00000 0.00033 -0.00036 -0.00002 3.09884 D72 -0.02961 -0.00000 -0.00003 0.00005 0.00002 -0.02959 D73 2.85452 -0.00000 0.00064 0.00010 0.00074 2.85525 D74 -0.28582 -0.00000 0.00073 -0.00003 0.00069 -0.28513 D75 -0.30083 0.00000 0.00101 -0.00032 0.00069 -0.30013 D76 2.84202 0.00000 0.00110 -0.00045 0.00065 2.84267 D77 3.13057 -0.00000 -0.00001 -0.00003 -0.00004 3.13053 D78 -0.03260 0.00000 -0.00008 0.00008 0.00000 -0.03260 D79 -0.01227 -0.00000 -0.00010 0.00010 0.00000 -0.01227 D80 3.10774 0.00000 -0.00016 0.00021 0.00004 3.10779 D81 -3.13395 0.00000 -0.00001 0.00006 0.00005 -3.13391 D82 0.00036 -0.00000 0.00021 -0.00020 0.00001 0.00036 D83 0.00887 0.00000 0.00008 -0.00007 0.00000 0.00887 D84 -3.14001 -0.00000 0.00030 -0.00033 -0.00003 -3.14004 D85 0.00689 0.00000 0.00004 -0.00005 -0.00001 0.00688 D86 3.13798 0.00000 -0.00003 0.00005 0.00003 3.13800 D87 -3.11334 -0.00000 0.00012 -0.00016 -0.00005 -3.11339 D88 0.01774 -0.00000 0.00005 -0.00006 -0.00001 0.01773 D89 3.14019 -0.00000 -0.00005 0.00008 0.00003 3.14021 D90 0.00202 -0.00000 0.00002 -0.00002 0.00000 0.00202 D91 0.00902 -0.00000 0.00001 -0.00002 -0.00000 0.00901 D92 -3.12915 -0.00000 0.00009 -0.00012 -0.00003 -3.12918 D93 3.13965 0.00000 0.00004 -0.00006 -0.00002 3.13963 D94 0.00095 0.00000 -0.00007 0.00006 -0.00001 0.00094 D95 -0.00537 0.00000 -0.00004 0.00005 0.00000 -0.00537 D96 3.13911 0.00000 -0.00015 0.00017 0.00002 3.13913 D97 -0.00015 -0.00000 -0.00001 -0.00000 -0.00001 -0.00015 D98 -3.13440 0.00000 -0.00023 0.00026 0.00003 -3.13436 D99 3.13854 -0.00000 0.00010 -0.00012 -0.00002 3.13852 D100 0.00429 0.00000 -0.00012 0.00014 0.00002 0.00431 D101 -3.10095 -0.00000 -0.00031 0.00018 -0.00013 -3.10108 D102 0.03015 0.00000 -0.00024 0.00010 -0.00014 0.03001 D103 0.00014 0.00000 -0.00032 0.00038 0.00006 0.00020 D104 3.13124 0.00000 -0.00026 0.00031 0.00005 3.13129 D105 -0.03132 -0.00000 -0.00011 0.00025 0.00014 -0.03118 D106 3.09893 0.00000 0.00042 -0.00030 0.00013 3.09905 D107 -3.13146 -0.00001 -0.00009 0.00003 -0.00006 -3.13151 D108 -0.00121 -0.00000 0.00044 -0.00051 -0.00007 -0.00128 D109 3.14042 0.00000 0.00011 -0.00013 -0.00002 3.14040 D110 0.00117 -0.00000 0.00004 -0.00005 -0.00001 0.00116 D111 0.00942 -0.00000 0.00005 -0.00006 -0.00001 0.00941 D112 -3.12983 -0.00000 -0.00002 0.00002 -0.00000 -3.12983 D113 -3.14065 -0.00000 0.00007 -0.00010 -0.00003 -3.14068 D114 -0.00045 -0.00000 -0.00002 0.00004 0.00002 -0.00043 D115 -0.00141 0.00000 0.00015 -0.00018 -0.00004 -0.00145 D116 3.13879 0.00000 0.00006 -0.00004 0.00002 3.13880 D117 0.00035 -0.00000 -0.00004 0.00006 0.00003 0.00037 D118 3.14138 0.00000 0.00000 0.00005 0.00005 3.14143 D119 -3.13984 -0.00000 0.00005 -0.00008 -0.00003 -3.13986 D120 0.00120 0.00000 0.00009 -0.00010 -0.00000 0.00119 D121 3.13141 0.00000 0.00026 -0.00025 0.00001 3.13142 D122 0.00097 0.00000 -0.00026 0.00029 0.00003 0.00100 D123 -0.00964 0.00000 0.00022 -0.00023 -0.00001 -0.00965 D124 -3.14007 -0.00000 -0.00030 0.00031 0.00001 -3.14007 Item Value Threshold Converged? Maximum Force 0.000197 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.007758 0.000006 NO RMS Displacement 0.001531 0.000004 NO Predicted change in Energy=-7.668470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996010 7.974070 6.693775 2 9 0 -2.038570 10.787463 2.824685 3 9 0 2.439698 9.512093 0.033955 4 8 0 1.048617 8.397965 4.480705 5 7 0 1.088746 11.139728 5.107984 6 7 0 2.083850 10.849357 5.971124 7 7 0 2.749193 12.427867 4.491106 8 7 0 -0.525868 7.362834 6.472967 9 7 0 3.815179 4.284373 11.924990 10 6 0 3.052660 11.649021 5.561443 11 6 0 1.504917 12.072465 4.230829 12 6 0 -0.147568 10.401287 5.135098 13 6 0 -0.088330 9.167056 4.191834 14 6 0 -1.386857 8.314041 4.363324 15 6 0 -1.368061 7.090699 3.439669 16 6 0 -1.515262 7.867728 5.791371 17 6 0 -2.201387 7.293704 8.053985 18 6 0 -0.886110 7.038850 7.760795 19 6 0 3.018540 4.756000 11.221296 20 6 0 0.114885 6.460743 8.664047 21 6 0 -0.088563 6.428982 10.051463 22 6 0 0.858507 5.868453 10.893694 23 6 0 2.038199 5.333661 10.355722 24 6 0 2.257211 5.369344 8.971800 25 6 0 1.301040 5.929033 8.137903 26 6 0 0.048224 9.649676 2.756710 27 6 0 1.189172 9.340482 2.016806 28 6 0 1.329523 9.824330 0.723738 29 6 0 0.365017 10.620404 0.121491 30 6 0 -0.778614 10.935823 0.849439 31 6 0 -0.916211 10.449825 2.140440 32 1 0 4.012334 11.675213 6.059142 33 1 0 0.875614 12.455493 3.440052 34 1 0 0.880158 7.972208 5.343327 35 1 0 -2.245903 8.943928 4.116329 36 1 0 -2.739450 7.098909 8.971007 37 1 0 -0.985966 6.863766 10.480793 38 1 0 0.698696 5.848892 11.966885 39 1 0 3.172547 4.956389 8.560202 40 1 0 1.462541 5.953134 7.065548 41 1 0 1.965178 8.730400 2.462255 42 1 0 0.510721 10.982411 -0.890523 43 1 0 -1.565251 11.554111 0.429764 44 1 0 -0.968671 11.062653 4.854742 45 1 0 -0.295151 10.074598 6.165913 46 1 0 -0.482859 6.484034 3.642861 47 1 0 -2.258965 6.476548 3.595026 48 1 0 -1.340697 7.402969 2.392447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878701 0.000000 3 F 8.733019 5.428593 0.000000 4 O 4.629943 4.240617 4.790613 0.000000 5 N 5.405678 3.888142 5.497275 2.812891 0.000000 6 N 5.881706 5.186352 6.096300 3.049979 1.348910 7 N 7.595750 5.328279 5.335140 4.374035 2.190188 8 N 2.554205 5.227458 7.407751 2.742190 4.328405 9 N 9.347287 12.624267 13.062072 8.943874 10.044945 10 C 7.167554 5.844035 5.957794 3.969074 2.078933 11 C 6.566679 4.023030 5.004305 3.711145 1.346327 12 C 4.053945 3.010487 5.788461 2.423302 1.440313 13 C 4.017153 2.880668 4.878313 1.402711 2.473110 14 C 2.852359 2.984955 5.900957 2.439745 3.829835 15 C 3.744298 3.807079 5.653412 2.938203 5.021336 16 C 1.737312 4.195227 7.175896 2.927879 4.237199 17 C 1.715953 6.291140 9.527949 4.954821 5.856262 18 C 2.542606 6.304399 8.768238 4.043434 5.268270 19 C 8.187139 11.508953 12.170131 7.910757 9.047026 20 C 3.981180 7.579975 9.444257 4.703726 5.957088 21 C 4.702618 8.661709 10.781843 6.016927 6.929298 22 C 6.077026 9.884262 11.563313 6.896448 7.830313 23 C 6.762017 10.152858 11.142682 6.699631 7.883567 24 C 6.290495 9.251853 9.852957 5.550061 7.042139 25 C 4.973160 7.936475 8.933579 4.419778 6.031321 26 C 5.251237 2.377791 3.626496 2.353662 2.971772 27 C 6.423151 3.628325 2.350524 2.641760 3.578094 28 C 7.600989 4.084807 1.343794 4.028428 4.583652 29 C 7.841842 3.621104 2.353788 4.940576 5.065431 30 C 6.917014 2.347572 3.612416 4.792243 4.654440 31 C 5.584602 1.357159 4.071700 3.680696 3.647209 32 H 7.950980 6.918327 6.592052 4.692061 3.120707 33 H 6.757168 3.413717 4.765654 4.192424 2.135101 34 H 4.104678 4.773698 5.743939 0.976608 3.183093 35 H 2.854209 2.260520 6.240468 3.359272 4.113976 36 H 2.453063 7.202357 10.607447 6.016628 6.775415 37 H 4.428833 8.667143 11.308635 6.518769 7.173239 38 H 6.780334 10.745322 12.603371 7.916004 8.671195 39 H 7.116252 9.698109 9.694761 5.744373 7.381986 40 H 4.909284 7.322119 7.941305 3.581891 5.556306 41 H 6.564387 4.515845 2.594774 2.241593 3.684139 42 H 8.880813 4.509950 2.595659 5.984880 6.028345 43 H 7.355378 2.558794 4.512883 5.762264 5.394548 44 H 4.126922 2.311178 6.104195 3.363022 2.074376 45 H 3.462007 3.835556 6.737709 2.730702 2.041786 46 H 4.224240 4.648564 5.543887 2.590470 5.127574 47 H 3.519666 4.384745 6.631229 3.926369 5.936452 48 H 4.644097 3.482622 4.929734 3.325607 5.219166 6 7 8 9 10 6 N 0.000000 7 N 2.263809 0.000000 8 N 4.383870 6.348887 0.000000 9 N 9.030229 11.077701 7.618804 0.000000 10 C 1.321323 1.358056 5.657574 9.762900 0.000000 11 C 2.204492 1.319954 5.597490 11.188915 2.084550 12 C 2.424650 3.593463 3.341437 9.961056 3.461223 13 C 3.273282 4.332897 2.941126 9.943827 4.231052 14 C 4.588971 5.834964 2.469148 10.023882 5.680396 15 C 5.696618 6.822219 3.159785 10.331608 6.694998 16 C 4.677181 6.377393 1.303223 8.881178 5.934387 17 C 5.945102 7.972577 2.304726 7.761432 7.265436 18 C 5.152043 7.276525 1.375951 6.857827 6.450174 19 C 8.097342 10.209092 6.473411 1.162863 8.919016 20 C 5.512585 7.743358 2.454621 5.390966 6.721228 21 C 6.395956 8.657774 3.724104 4.832045 7.568115 22 C 7.109329 9.359153 4.867494 3.509244 8.164691 23 C 7.046253 9.231847 5.076197 2.592541 7.993623 24 C 6.250173 8.375048 4.238361 3.510806 7.190106 25 C 5.432984 7.591517 2.857515 4.834028 6.513416 26 C 3.989418 4.245198 4.401112 11.270926 4.570617 27 C 4.325943 4.252972 5.168155 11.429448 4.622380 28 C 5.399514 4.794469 6.523425 12.741180 5.449963 29 C 6.101229 5.295729 7.193517 13.833709 6.154230 30 C 5.867949 5.285201 6.667398 13.711767 6.114760 31 C 4.882021 4.782621 5.334104 12.495450 5.375246 32 H 2.099723 2.149593 6.274005 9.437773 1.081372 33 H 3.232001 2.148436 6.090804 12.140940 3.144873 34 H 3.181350 4.906370 1.903768 8.095232 4.276248 35 H 5.081110 6.101580 3.318452 10.928100 6.122144 36 H 6.806568 8.865242 3.348105 7.720802 8.116476 37 H 6.756168 8.988158 4.064902 5.638259 7.962987 38 H 7.929216 10.167337 5.828784 3.487397 8.956134 39 H 6.528067 8.518202 4.881168 3.490900 7.334729 40 H 5.055372 7.085577 2.508421 5.651004 6.101962 41 H 4.100758 4.289776 4.915421 10.617581 4.393852 42 H 7.040925 6.005166 8.270238 14.833089 6.966612 43 H 6.672277 5.989355 7.427477 14.626631 6.904219 44 H 3.257252 3.977255 4.062436 10.900400 4.124846 45 H 2.509549 4.196533 2.738827 9.142674 3.748604 46 H 5.573584 6.818712 2.963720 9.586726 6.546598 47 H 6.605099 7.829611 3.474431 10.539885 7.670374 48 H 6.034238 6.810372 4.161273 11.277326 6.882810 11 12 13 14 15 11 C 0.000000 12 C 2.518183 0.000000 13 C 3.313814 1.554537 0.000000 14 C 4.744013 2.547169 1.563079 0.000000 15 C 5.804992 3.914599 2.552395 1.532990 0.000000 16 C 5.407087 2.952999 2.506573 1.501667 2.481119 17 C 7.154703 4.732351 4.784419 3.914783 4.693353 18 C 6.596587 4.329632 4.231217 3.663287 4.348229 19 C 10.231733 8.884555 8.861343 8.893760 9.232921 20 C 7.285399 5.296249 5.231263 4.917943 5.467184 21 C 8.262437 6.320865 6.467790 6.131390 6.766891 22 C 9.126959 7.397310 7.529423 7.325865 7.874896 23 C 9.121962 7.596929 7.563766 7.518145 7.907059 24 C 8.244671 6.769321 6.540050 6.571798 6.834482 25 C 7.283444 5.578204 5.290237 5.211574 5.526932 26 C 3.188242 2.501996 1.520246 2.534677 3.003441 27 C 3.530627 3.554706 2.528406 3.632582 3.691274 28 C 4.169480 4.687727 3.803946 4.786050 4.703826 29 C 4.504943 5.044503 4.345738 5.136294 5.145161 30 C 4.235595 4.364725 3.844039 4.426182 4.673512 31 C 3.586718 3.092110 2.557166 3.118380 3.629861 32 H 3.128527 4.447643 5.156853 6.582138 7.538439 33 H 1.080769 2.853041 3.508302 4.808620 5.815075 34 H 4.294192 2.645752 1.921345 2.493314 3.074974 35 H 4.885642 2.750418 2.170393 1.093492 2.159383 36 H 8.075902 5.686629 5.843472 4.953463 5.698814 37 H 8.508648 6.464783 6.757359 6.299797 7.055135 38 H 9.961397 8.253108 8.490056 8.260790 8.861546 39 H 8.494881 7.238882 6.888082 7.048105 7.168840 40 H 6.744156 5.109320 4.581782 4.582026 4.738498 41 H 3.809080 3.794688 2.720112 3.876024 3.841151 42 H 5.329623 6.089266 5.429984 6.190630 6.117663 43 H 4.913524 5.047673 4.693879 5.099291 5.387064 44 H 2.743652 1.090970 2.192655 2.823338 4.235370 45 H 3.313045 1.091369 2.182520 2.746035 4.181770 46 H 5.960497 4.205242 2.766880 2.164533 1.092205 47 H 6.773872 4.715231 3.508086 2.174220 1.093173 48 H 5.769000 4.235045 2.813933 2.171759 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433042 0.000000 18 C 2.227443 1.371446 0.000000 19 C 7.728021 6.612068 5.694978 0.000000 20 C 3.590160 2.535964 1.466991 4.228107 0.000000 21 C 4.717398 3.033428 2.501036 3.717724 1.402613 22 C 5.972066 4.411149 3.772078 2.451656 2.423862 23 C 6.315210 5.207096 4.265313 1.429679 2.798431 24 C 5.530697 4.942129 3.759555 2.452763 2.423928 25 C 4.146843 3.759836 2.481437 3.719291 1.402322 26 C 3.850843 6.218720 5.721036 10.218613 6.713446 27 C 4.871377 7.220300 6.526693 10.444458 7.323442 28 C 6.132047 8.520793 7.885944 11.778773 8.708477 29 C 6.577250 8.976515 8.529468 12.831138 9.504768 30 C 5.863323 8.197244 7.935036 12.656382 9.049463 31 C 4.511694 6.825159 6.574500 11.417699 7.715788 32 H 6.717362 7.860493 6.956022 8.689704 7.011871 33 H 5.682656 7.576304 7.149302 11.154465 7.987857 34 H 2.439200 4.159802 3.136083 7.033292 3.727915 35 H 2.120804 4.269703 4.331339 9.784359 5.693968 36 H 3.492822 1.080919 2.214292 6.611163 2.940868 37 H 4.824807 2.747998 2.727455 4.585531 2.162143 38 H 6.863985 5.080232 4.649603 2.670579 3.409390 39 H 6.173967 5.882046 4.631241 2.673069 3.409276 40 H 3.762513 4.024736 2.679236 4.596141 2.151521 41 H 4.892922 7.119818 6.250258 9.676065 6.858364 42 H 7.645493 10.048199 9.609792 13.847509 10.577900 43 H 6.506823 8.756968 8.636714 13.552956 9.826936 44 H 3.373956 5.095069 4.964167 9.808402 6.071447 45 H 2.549358 3.864185 3.479748 8.051393 4.412340 46 H 2.756186 4.802803 4.174663 8.525174 5.056693 47 H 2.704147 4.533583 4.422052 9.432516 5.597356 48 H 3.434991 5.727630 5.399851 10.195979 6.506879 21 22 23 24 25 21 C 0.000000 22 C 1.385817 0.000000 23 C 2.411518 1.402529 0.000000 24 C 2.791265 2.428818 1.401599 0.000000 25 C 2.417159 2.791754 2.411761 1.386686 0.000000 26 C 7.975274 9.009146 8.962865 7.863091 6.661078 27 C 8.640900 9.537477 9.290478 8.079765 7.008447 28 C 10.027254 10.922400 10.650983 9.420087 8.375202 29 C 10.787868 11.784096 11.639960 10.463365 9.335307 30 C 10.269617 11.368617 11.388067 10.304110 9.083756 31 C 8.912714 10.037831 10.119018 9.085669 7.830921 32 H 7.763950 8.187672 7.910315 7.164358 6.685128 33 H 8.997734 9.947169 9.994928 9.095194 8.052669 34 H 5.048417 5.935725 5.781617 4.673007 3.487315 35 H 6.797418 8.064031 8.385558 7.525377 6.151704 36 H 2.939964 4.260990 5.278206 5.287533 4.288150 37 H 1.085676 2.136168 3.391524 3.876667 3.404887 38 H 2.150610 1.085201 2.157678 3.410201 3.876899 39 H 3.876497 3.410546 2.157075 1.085258 2.151025 40 H 3.398241 3.876432 3.397113 2.146185 1.084716 41 H 8.192098 8.972437 8.593602 7.331860 6.364097 42 H 11.866756 12.850731 12.677523 11.481383 10.376594 43 H 11.001120 12.152989 12.255753 11.217350 9.963560 44 H 7.017935 8.172346 8.492550 7.731123 6.502676 45 H 5.332044 6.432301 6.743552 6.043754 4.860275 46 H 6.420956 7.399512 7.262341 6.094925 4.867826 47 H 6.811644 7.959835 8.091898 7.108547 5.797512 48 H 7.821574 8.914171 8.894533 7.769714 6.493191 26 27 28 29 30 26 C 0.000000 27 C 1.394569 0.000000 28 C 2.409400 1.387743 0.000000 29 C 2.826137 2.430977 1.388058 0.000000 30 C 2.444488 2.789272 2.386516 1.391865 0.000000 31 C 1.396482 2.382974 2.727931 2.397248 1.386294 32 H 5.542835 5.455428 6.252183 7.047782 7.116241 33 H 3.004020 3.439076 3.808860 3.826369 3.428869 34 H 3.193211 3.610181 4.997288 5.877574 5.632900 35 H 2.758562 4.045367 5.006840 5.058281 4.097945 36 H 7.272896 8.295760 9.591763 10.017613 9.193838 37 H 8.276007 9.083194 10.455934 11.101919 10.458853 38 H 9.984808 10.556318 11.941961 12.774664 12.314907 39 H 8.091282 8.122197 9.407644 10.543962 10.527163 40 H 5.850709 6.085939 7.431178 8.438477 8.275867 41 H 2.146272 1.082963 2.150158 3.407610 3.872139 42 H 3.910549 3.407167 2.148819 1.084643 2.166107 43 H 3.412456 3.873719 3.385008 2.166281 1.084991 44 H 2.726227 3.959298 4.886751 4.937405 4.011815 45 H 3.452699 4.467352 5.685022 6.104815 5.407434 46 H 3.329955 3.687687 4.792033 5.498045 5.263943 47 H 4.011812 4.752110 5.685876 6.010181 5.441950 48 H 2.666361 3.208629 3.972109 4.291688 3.895878 31 32 33 34 35 31 C 0.000000 32 H 6.414698 0.000000 33 H 2.987027 4.160226 0.000000 34 H 4.429899 4.902567 4.870556 0.000000 35 H 2.817790 7.099293 4.746820 3.496001 0.000000 36 H 7.823649 8.660721 8.506065 5.198488 5.216856 37 H 9.078886 8.227029 9.181771 5.577151 6.813290 38 H 10.969756 8.934631 10.788205 6.957940 8.937626 39 H 9.386646 7.218250 9.366344 4.969759 8.062759 40 H 7.080634 6.344799 7.467889 2.716961 5.603151 41 H 3.370814 5.079406 4.002443 3.170600 4.529322 42 H 3.392126 7.812753 4.588790 6.932437 6.068191 43 H 2.137080 7.925529 3.978962 6.553865 4.568052 44 H 2.783118 5.161029 2.709749 3.634244 2.581776 45 H 4.090348 4.596498 3.803902 2.545199 3.047071 46 H 4.262928 7.279664 6.127389 2.638951 3.063262 47 H 4.439114 8.510416 6.752583 3.891998 2.521883 48 H 3.086588 7.768633 5.615826 3.736833 2.483087 36 37 38 39 40 36 H 0.000000 37 H 2.325822 0.000000 38 H 4.728496 2.465061 0.000000 39 H 6.301655 4.961853 4.303718 0.000000 40 H 4.753977 4.299806 4.961596 2.480245 0.000000 41 H 8.195069 8.745886 10.012246 7.272267 5.399645 42 H 11.085800 12.186473 13.845624 11.520176 9.460372 43 H 9.704659 11.106668 13.068288 11.492636 9.196308 44 H 5.982522 7.020214 8.974743 8.256306 6.075001 45 H 4.764228 5.422624 7.245385 6.629752 4.570042 46 H 5.818884 6.866922 8.431421 6.314740 3.972558 47 H 5.433174 7.013148 8.901109 7.514332 5.115476 48 H 6.732490 8.114056 9.911819 8.024732 5.638975 41 42 43 44 45 41 H 0.000000 42 H 4.292798 0.000000 43 H 4.956641 2.525798 0.000000 44 H 4.446444 5.933220 4.491978 0.000000 45 H 4.542361 7.160087 6.058508 1.774557 0.000000 46 H 3.526029 6.463294 6.099282 4.761136 4.392399 47 H 4.920001 6.934992 6.023435 4.927890 4.838593 48 H 3.563110 5.197888 4.597230 4.426577 4.740233 46 47 48 46 H 0.000000 47 H 1.776766 0.000000 48 H 1.773094 1.774167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334302 0.0738534 0.0661154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.2265235727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.1721544409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.001496 0.000605 -0.000598 Rot= 1.000000 -0.000018 -0.000018 0.000037 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2579 2505. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352277 A.U. after 7 cycles NFock= 7 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 -0.000014205 -0.000013157 -0.000001434 2 9 0.000015930 -0.000004141 -0.000013826 3 9 0.000001942 0.000001149 0.000002683 4 8 0.000017354 0.000024848 -0.000023955 5 7 0.000031808 0.000018670 -0.000007812 6 7 -0.000012196 -0.000021530 0.000015415 7 7 -0.000001351 0.000026883 -0.000030625 8 7 0.000052054 0.000008797 -0.000024692 9 7 -0.000006954 -0.000000947 0.000069072 10 6 -0.000042431 -0.000012240 0.000017252 11 6 0.000022299 0.000007108 -0.000010506 12 6 -0.000002223 -0.000020588 -0.000002149 13 6 0.000042278 0.000036312 -0.000032616 14 6 -0.000100132 -0.000039411 -0.000040776 15 6 0.000028469 -0.000002203 0.000000076 16 6 -0.000010714 0.000047892 0.000021923 17 6 0.000005448 0.000023716 -0.000023614 18 6 0.000005198 -0.000009167 -0.000001863 19 6 0.000029165 0.000000446 -0.000134198 20 6 -0.000010947 -0.000002244 -0.000003014 21 6 -0.000021392 0.000016571 0.000005277 22 6 0.000001523 -0.000005735 0.000021409 23 6 -0.000039708 0.000012863 0.000059525 24 6 0.000045456 -0.000020751 -0.000008311 25 6 0.000005830 0.000001068 -0.000002514 26 6 -0.000020295 0.000018571 0.000018651 27 6 0.000000592 0.000011529 -0.000005821 28 6 0.000026494 -0.000005697 0.000006241 29 6 -0.000030139 0.000001800 0.000019142 30 6 -0.000000285 0.000012835 -0.000024086 31 6 -0.000001216 0.000006323 0.000012766 32 1 -0.000006793 0.000000447 0.000000598 33 1 -0.000013443 -0.000005847 0.000014134 34 1 -0.000004524 -0.000065674 0.000107433 35 1 -0.000001681 -0.000035847 0.000023709 36 1 -0.000001297 -0.000003686 -0.000004424 37 1 0.000003428 -0.000007561 -0.000000912 38 1 -0.000008173 0.000002673 -0.000006413 39 1 -0.000004087 0.000004705 -0.000002238 40 1 0.000004943 -0.000004026 0.000002660 41 1 0.000004046 -0.000003180 -0.000001675 42 1 0.000000360 0.000004347 -0.000004033 43 1 0.000007503 -0.000000087 -0.000006334 44 1 0.000004343 -0.000019546 0.000010941 45 1 -0.000004037 -0.000000900 -0.000007184 46 1 0.000000356 -0.000004984 -0.000006180 47 1 0.000002653 0.000008233 -0.000005243 48 1 -0.000001249 0.000011363 0.000007538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134198 RMS 0.000025308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125148 RMS 0.000021320 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= -3.83D-07 DEPred=-7.67D-07 R= 5.00D-01 Trust test= 5.00D-01 RLast= 7.13D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00184 0.00333 0.00336 0.00820 0.00994 Eigenvalues --- 0.01145 0.01192 0.01289 0.01625 0.01643 Eigenvalues --- 0.01704 0.01802 0.01848 0.02005 0.02061 Eigenvalues --- 0.02068 0.02127 0.02135 0.02169 0.02170 Eigenvalues --- 0.02178 0.02186 0.02197 0.02200 0.02205 Eigenvalues --- 0.02216 0.02225 0.02232 0.02243 0.02246 Eigenvalues --- 0.02293 0.02360 0.02452 0.02473 0.02517 Eigenvalues --- 0.02571 0.03155 0.04522 0.04596 0.05068 Eigenvalues --- 0.05460 0.05593 0.05636 0.05654 0.05934 Eigenvalues --- 0.06872 0.07780 0.08386 0.09416 0.12595 Eigenvalues --- 0.15623 0.15937 0.15971 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16012 0.16038 0.16087 0.17267 0.17804 Eigenvalues --- 0.19093 0.19781 0.21039 0.22041 0.22370 Eigenvalues --- 0.22431 0.22921 0.23303 0.23520 0.23778 Eigenvalues --- 0.23845 0.24315 0.24653 0.24876 0.24974 Eigenvalues --- 0.24996 0.25014 0.25256 0.25458 0.25756 Eigenvalues --- 0.26931 0.27840 0.29157 0.29772 0.30634 Eigenvalues --- 0.30760 0.32050 0.33286 0.34433 0.34484 Eigenvalues --- 0.34580 0.34596 0.34915 0.34993 0.35302 Eigenvalues --- 0.35360 0.35381 0.35395 0.35427 0.35444 Eigenvalues --- 0.35644 0.35883 0.35904 0.35978 0.36153 Eigenvalues --- 0.39408 0.39996 0.41149 0.41612 0.42314 Eigenvalues --- 0.42889 0.43294 0.45363 0.46071 0.46525 Eigenvalues --- 0.46567 0.46825 0.46858 0.46992 0.47739 Eigenvalues --- 0.47771 0.48077 0.48110 0.50319 0.52265 Eigenvalues --- 0.52805 0.53443 0.54599 0.56150 0.59261 Eigenvalues --- 0.63134 0.64024 1.26318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.41696658D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73062 0.37039 0.01541 -0.06011 -0.03648 RFO-DIIS coefs: -0.96286 0.26944 0.22183 0.18407 0.26769 Iteration 1 RMS(Cart)= 0.00053633 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28304 -0.00001 -0.00001 -0.00001 -0.00002 3.28302 R2 3.24268 -0.00001 0.00001 -0.00002 -0.00001 3.24267 R3 2.56466 -0.00002 0.00001 -0.00003 -0.00002 2.56464 R4 2.53940 -0.00000 -0.00000 0.00000 0.00000 2.53940 R5 2.65074 0.00005 -0.00003 0.00011 0.00009 2.65083 R6 1.84552 0.00012 -0.00004 0.00018 0.00014 1.84566 R7 2.54907 -0.00002 0.00002 -0.00005 -0.00003 2.54904 R8 2.54419 0.00000 -0.00002 0.00003 0.00001 2.54420 R9 2.72180 -0.00000 -0.00003 0.00006 0.00002 2.72182 R10 2.49694 -0.00001 0.00001 -0.00001 -0.00001 2.49693 R11 2.56635 0.00003 -0.00002 0.00005 0.00003 2.56639 R12 2.49435 -0.00002 0.00002 -0.00003 -0.00001 2.49434 R13 2.46273 0.00001 -0.00000 0.00003 0.00002 2.46276 R14 2.60017 -0.00001 -0.00000 -0.00000 -0.00001 2.60016 R15 2.19749 0.00004 -0.00001 0.00003 0.00002 2.19751 R16 2.04350 -0.00000 0.00001 -0.00002 -0.00001 2.04349 R17 2.04236 -0.00001 0.00001 -0.00002 -0.00001 2.04234 R18 2.93765 -0.00004 -0.00002 -0.00003 -0.00004 2.93761 R19 2.06163 -0.00002 0.00002 -0.00005 -0.00003 2.06160 R20 2.06239 -0.00001 0.00002 -0.00004 -0.00003 2.06236 R21 2.95379 0.00003 -0.00008 0.00031 0.00023 2.95402 R22 2.87285 0.00001 0.00001 0.00001 0.00003 2.87287 R23 2.89693 -0.00001 0.00000 -0.00002 -0.00002 2.89692 R24 2.83774 -0.00005 -0.00002 0.00000 -0.00001 2.83773 R25 2.06640 -0.00002 0.00002 -0.00006 -0.00005 2.06635 R26 2.06397 -0.00000 0.00000 -0.00001 -0.00000 2.06396 R27 2.06580 -0.00001 0.00001 -0.00002 -0.00001 2.06578 R28 2.06572 -0.00001 -0.00000 -0.00001 -0.00001 2.06571 R29 2.59166 0.00001 0.00000 0.00000 0.00001 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 -0.00001 0.00002 0.00001 2.77222 R32 2.70170 -0.00002 0.00002 -0.00006 -0.00004 2.70166 R33 2.65055 0.00001 -0.00002 0.00005 0.00003 2.65058 R34 2.65001 0.00002 -0.00002 0.00007 0.00004 2.65005 R35 2.61881 0.00001 -0.00000 0.00000 0.00000 2.61882 R36 2.05163 -0.00001 0.00001 -0.00002 -0.00001 2.05162 R37 2.65040 0.00002 -0.00001 0.00004 0.00003 2.65043 R38 2.05073 -0.00001 0.00000 -0.00001 -0.00001 2.05073 R39 2.64864 0.00001 -0.00001 0.00003 0.00002 2.64866 R40 2.62046 0.00000 0.00000 -0.00000 -0.00000 2.62046 R41 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R42 2.04982 -0.00000 0.00000 -0.00001 -0.00000 2.04981 R43 2.63535 0.00001 0.00000 0.00001 0.00001 2.63536 R44 2.63897 0.00001 -0.00000 0.00001 0.00001 2.63898 R45 2.62246 -0.00001 0.00000 -0.00001 -0.00000 2.62245 R46 2.04650 0.00000 -0.00001 0.00001 0.00001 2.04651 R47 2.62305 0.00002 -0.00001 0.00004 0.00002 2.62307 R48 2.63024 -0.00002 0.00001 -0.00004 -0.00003 2.63022 R49 2.04968 0.00001 -0.00000 0.00001 0.00001 2.04969 R50 2.61972 0.00002 -0.00001 0.00003 0.00002 2.61973 R51 2.05034 -0.00000 0.00000 -0.00001 -0.00000 2.05033 A1 1.56357 -0.00003 0.00001 -0.00004 -0.00004 1.56354 A2 1.85575 0.00004 0.00000 0.00022 0.00022 1.85598 A3 1.91558 0.00003 -0.00004 0.00009 0.00005 1.91563 A4 2.10693 -0.00002 0.00009 -0.00013 -0.00005 2.10688 A5 2.25595 -0.00000 -0.00004 0.00004 0.00000 2.25596 A6 1.78465 -0.00003 0.00008 -0.00015 -0.00007 1.78457 A7 1.78405 -0.00003 0.00007 -0.00013 -0.00006 1.78399 A8 1.96272 -0.00003 -0.00000 -0.00003 -0.00003 1.96269 A9 2.01264 0.00003 -0.00009 0.00017 0.00008 2.01272 A10 2.12076 -0.00001 0.00005 -0.00010 -0.00005 2.12071 A11 2.14976 -0.00001 0.00004 -0.00007 -0.00003 2.14973 A12 1.92779 0.00000 -0.00001 0.00002 0.00000 1.92780 A13 2.14390 -0.00002 0.00001 -0.00007 -0.00005 2.14385 A14 2.21148 0.00002 -0.00000 0.00005 0.00005 2.21153 A15 1.94220 -0.00001 -0.00006 0.00008 0.00001 1.94221 A16 1.90752 0.00001 -0.00007 0.00011 0.00005 1.90756 A17 1.86223 0.00001 0.00006 -0.00005 0.00001 1.86224 A18 1.93270 0.00000 -0.00002 0.00003 0.00000 1.93271 A19 1.91836 -0.00000 0.00006 -0.00010 -0.00004 1.91832 A20 1.89907 -0.00000 0.00003 -0.00007 -0.00004 1.89903 A21 1.91904 -0.00000 0.00004 -0.00018 -0.00014 1.91890 A22 1.93001 -0.00003 -0.00005 0.00014 0.00009 1.93011 A23 1.87094 0.00002 -0.00000 0.00011 0.00011 1.87105 A24 1.91246 -0.00000 0.00001 -0.00004 -0.00003 1.91243 A25 1.90094 -0.00002 -0.00001 -0.00007 -0.00008 1.90086 A26 1.92990 0.00003 0.00002 0.00003 0.00005 1.92995 A27 1.93821 0.00001 0.00000 -0.00000 0.00000 1.93822 A28 1.91513 -0.00012 0.00003 -0.00023 -0.00020 1.91493 A29 1.88967 0.00005 -0.00005 0.00024 0.00018 1.88985 A30 1.91437 0.00008 -0.00009 0.00024 0.00016 1.91453 A31 1.91051 -0.00003 0.00003 -0.00006 -0.00003 1.91048 A32 1.89529 0.00001 0.00007 -0.00020 -0.00013 1.89517 A33 1.91888 0.00002 -0.00003 0.00014 0.00010 1.91898 A34 1.93126 -0.00001 0.00001 -0.00005 -0.00004 1.93122 A35 1.92789 -0.00002 0.00003 -0.00013 -0.00010 1.92780 A36 1.89866 -0.00000 -0.00001 0.00004 0.00003 1.89868 A37 1.89295 0.00000 -0.00001 0.00004 0.00002 1.89297 A38 1.89340 0.00001 0.00001 -0.00003 -0.00002 1.89338 A39 1.98136 0.00004 -0.00001 0.00005 0.00005 1.98140 A40 2.15154 0.00004 0.00003 0.00001 0.00004 2.15159 A41 2.15028 -0.00008 -0.00004 -0.00005 -0.00009 2.15020 A42 1.92659 0.00002 -0.00002 0.00006 0.00004 1.92663 A43 2.10998 -0.00001 0.00000 -0.00004 -0.00003 2.10994 A44 2.24628 -0.00001 0.00001 -0.00003 -0.00001 2.24626 A45 1.99043 -0.00001 0.00001 -0.00002 -0.00001 1.99041 A46 2.08338 -0.00000 -0.00001 0.00001 0.00000 2.08338 A47 2.20931 0.00001 0.00000 0.00001 0.00001 2.20932 A48 2.11647 -0.00000 0.00001 -0.00002 -0.00001 2.11646 A49 2.08929 -0.00000 -0.00000 0.00000 -0.00000 2.08928 A50 2.07743 0.00000 -0.00001 0.00002 0.00001 2.07744 A51 2.10737 -0.00001 0.00000 -0.00001 -0.00001 2.10736 A52 2.09670 0.00001 -0.00001 0.00004 0.00003 2.09673 A53 2.07892 0.00000 0.00001 -0.00003 -0.00002 2.07890 A54 2.08971 -0.00001 0.00002 -0.00004 -0.00002 2.08968 A55 2.10328 -0.00001 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0.99937 0.00000 -0.00012 0.00037 0.00026 0.99962 D63 2.33832 0.00000 -0.00019 -0.00006 -0.00024 2.33808 D64 -0.80354 0.00001 -0.00021 0.00002 -0.00019 -0.80374 D65 -1.81123 -0.00001 -0.00021 -0.00005 -0.00026 -1.81149 D66 1.33009 0.00000 -0.00023 0.00002 -0.00021 1.32988 D67 0.27594 0.00000 -0.00018 -0.00010 -0.00028 0.27567 D68 -2.86592 0.00001 -0.00020 -0.00003 -0.00023 -2.86615 D69 -0.01436 0.00001 0.00009 0.00023 0.00032 -0.01404 D70 3.14040 0.00000 0.00006 0.00011 0.00017 3.14057 D71 3.09884 0.00000 0.00004 -0.00000 0.00004 3.09888 D72 -0.02959 -0.00000 0.00001 -0.00012 -0.00011 -0.02970 D73 2.85525 -0.00000 0.00009 -0.00014 -0.00004 2.85521 D74 -0.28513 -0.00000 0.00009 -0.00007 0.00002 -0.28511 D75 -0.30013 -0.00000 0.00012 -0.00001 0.00012 -0.30002 D76 2.84267 0.00000 0.00012 0.00006 0.00018 2.84285 D77 3.13053 0.00000 -0.00001 0.00006 0.00005 3.13057 D78 -0.03260 0.00000 -0.00002 0.00011 0.00009 -0.03252 D79 -0.01227 -0.00000 -0.00000 -0.00001 -0.00001 -0.01229 D80 3.10779 0.00000 -0.00002 0.00004 0.00002 3.10781 D81 -3.13391 -0.00000 0.00001 -0.00007 -0.00006 -3.13396 D82 0.00036 -0.00000 0.00003 -0.00010 -0.00007 0.00029 D83 0.00887 0.00000 0.00000 0.00000 0.00000 0.00888 D84 -3.14004 -0.00000 0.00002 -0.00003 -0.00001 -3.14006 D85 0.00688 0.00000 -0.00000 0.00003 0.00003 0.00691 D86 3.13800 0.00000 -0.00000 0.00001 0.00001 3.13801 D87 -3.11339 -0.00000 0.00001 -0.00002 -0.00001 -3.11340 D88 0.01773 -0.00000 0.00001 -0.00004 -0.00003 0.01770 D89 3.14021 -0.00000 0.00002 -0.00008 -0.00006 3.14015 D90 0.00202 -0.00000 0.00001 -0.00004 -0.00003 0.00199 D91 0.00901 -0.00000 0.00001 -0.00006 -0.00004 0.00897 D92 -3.12918 0.00000 0.00001 -0.00002 -0.00001 -3.12919 D93 3.13963 0.00000 -0.00002 0.00007 0.00005 3.13968 D94 0.00094 0.00000 -0.00002 0.00006 0.00004 0.00098 D95 -0.00537 0.00000 -0.00001 0.00003 0.00002 -0.00534 D96 3.13913 0.00000 -0.00001 0.00002 0.00001 3.13914 D97 -0.00015 -0.00000 0.00000 -0.00001 -0.00001 -0.00016 D98 -3.13436 0.00000 -0.00002 0.00002 0.00001 -3.13436 D99 3.13852 0.00000 0.00001 0.00000 0.00001 3.13852 D100 0.00431 0.00000 -0.00001 0.00003 0.00002 0.00433 D101 -3.10108 -0.00000 -0.00005 0.00006 0.00001 -3.10107 D102 0.03001 0.00000 -0.00004 0.00011 0.00008 0.03008 D103 0.00020 -0.00000 -0.00006 0.00004 -0.00002 0.00019 D104 3.13129 0.00000 -0.00004 0.00010 0.00005 3.13134 D105 -0.03118 -0.00000 0.00001 -0.00001 -0.00000 -0.03118 D106 3.09905 -0.00000 0.00006 -0.00007 -0.00001 3.09904 D107 -3.13151 0.00000 0.00002 0.00001 0.00002 -3.13149 D108 -0.00128 0.00000 0.00007 -0.00005 0.00002 -0.00127 D109 3.14040 0.00000 0.00001 0.00003 0.00004 3.14044 D110 0.00116 0.00000 0.00002 -0.00004 -0.00002 0.00115 D111 0.00941 -0.00000 -0.00000 -0.00002 -0.00003 0.00939 D112 -3.12983 -0.00000 0.00001 -0.00009 -0.00008 -3.12991 D113 -3.14068 0.00000 0.00002 -0.00003 -0.00001 -3.14069 D114 -0.00043 -0.00000 0.00001 -0.00005 -0.00004 -0.00047 D115 -0.00145 0.00000 0.00001 0.00004 0.00005 -0.00140 D116 3.13880 0.00000 0.00000 0.00002 0.00002 3.13882 D117 0.00037 -0.00000 -0.00000 -0.00004 -0.00005 0.00033 D118 3.14143 -0.00000 0.00000 -0.00004 -0.00004 3.14138 D119 -3.13986 -0.00000 0.00001 -0.00002 -0.00002 -3.13988 D120 0.00119 -0.00000 0.00001 -0.00002 -0.00001 0.00118 D121 3.13142 -0.00000 0.00001 -0.00000 0.00001 3.13143 D122 0.00100 0.00000 -0.00004 0.00005 0.00002 0.00102 D123 -0.00965 -0.00000 0.00001 -0.00000 0.00000 -0.00964 D124 -3.14007 -0.00000 -0.00004 0.00005 0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000125 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.002043 0.000006 NO RMS Displacement 0.000536 0.000004 NO Predicted change in Energy=-2.404052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996061 7.974163 6.693786 2 9 0 -2.038296 10.787704 2.824819 3 9 0 2.439983 9.512193 0.034196 4 8 0 1.048585 8.397589 4.480848 5 7 0 1.088542 11.139397 5.108027 6 7 0 2.083859 10.848871 5.970843 7 7 0 2.748555 12.428147 4.491247 8 7 0 -0.526039 7.362408 6.472661 9 7 0 3.814369 4.284780 11.926004 10 6 0 3.052340 11.648998 5.561296 11 6 0 1.504314 12.072544 4.231111 12 6 0 -0.147665 10.400755 5.135228 13 6 0 -0.088392 9.166662 4.191822 14 6 0 -1.387088 8.313646 4.363121 15 6 0 -1.368275 7.090388 3.439366 16 6 0 -1.515467 7.867446 5.791198 17 6 0 -2.201186 7.294319 8.054101 18 6 0 -0.886074 7.038890 7.760660 19 6 0 3.018891 4.756362 11.220951 20 6 0 0.114979 6.460803 8.663867 21 6 0 -0.088168 6.429553 10.051354 22 6 0 0.858975 5.869088 10.893549 23 6 0 2.038440 5.333885 10.355446 24 6 0 2.257174 5.369038 8.971456 25 6 0 1.300918 5.928660 8.137612 26 6 0 0.048309 9.649583 2.756800 27 6 0 1.189275 9.340388 2.016916 28 6 0 1.329813 9.824486 0.723963 29 6 0 0.365448 10.620818 0.121803 30 6 0 -0.778178 10.936284 0.849711 31 6 0 -0.915944 10.450022 2.140604 32 1 0 4.012112 11.675189 6.058798 33 1 0 0.874686 12.455735 3.440682 34 1 0 0.880150 7.971582 5.343432 35 1 0 -2.246181 8.943461 4.116217 36 1 0 -2.739081 7.099990 8.971319 37 1 0 -0.985378 6.864639 10.480762 38 1 0 0.699383 5.849923 11.966777 39 1 0 3.172321 4.955765 8.559762 40 1 0 1.462186 5.952353 7.065216 41 1 0 1.965137 8.730047 2.462270 42 1 0 0.511277 10.983010 -0.890132 43 1 0 -1.564657 11.554798 0.430079 44 1 0 -0.968936 11.061990 4.855128 45 1 0 -0.295045 10.073885 6.166000 46 1 0 -0.483207 6.483538 3.642572 47 1 0 -2.259318 6.476395 3.594497 48 1 0 -1.340741 7.402846 2.392209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878753 0.000000 3 F 8.733055 5.428581 0.000000 4 O 4.629854 4.240745 4.790725 0.000000 5 N 5.405304 3.887653 5.497086 2.812910 0.000000 6 N 5.881512 5.185882 6.095680 3.049699 1.348893 7 N 7.595378 5.327474 5.335102 4.374404 2.190192 8 N 2.554242 5.227459 7.407610 2.741962 4.328365 9 N 9.347171 12.624313 13.062537 8.943998 10.044935 10 C 7.167294 5.843348 5.957328 3.969139 2.078858 11 C 6.566192 4.022258 5.004495 3.711517 1.346333 12 C 4.053494 3.010350 5.788436 2.423201 1.440326 13 C 4.017016 2.880729 4.878312 1.402757 2.473113 14 C 2.852376 2.985198 5.901065 2.439960 3.829947 15 C 3.744595 3.807458 5.653597 2.938481 5.021439 16 C 1.737301 4.195314 7.175921 2.927871 4.237127 17 C 1.715946 6.290918 9.527764 4.954427 5.855449 18 C 2.542637 6.304264 8.768017 4.043035 5.267801 19 C 8.187131 11.508573 12.169493 7.910097 9.046393 20 C 3.981212 7.579785 9.443932 4.703234 5.956598 21 C 4.702650 8.661367 10.781357 6.016303 6.928474 22 C 6.077060 9.883894 11.562757 6.895796 7.829503 23 C 6.762027 10.152549 11.142158 6.699029 7.882999 24 C 6.290543 9.251710 9.852602 5.549628 7.041933 25 C 4.973203 7.936399 8.933338 4.419412 6.031191 26 C 5.251199 2.377786 3.626507 2.353802 2.971515 27 C 6.423140 3.628312 2.350524 2.641899 3.577926 28 C 7.601031 4.084794 1.343795 4.028562 4.583364 29 C 7.841906 3.621069 2.353810 4.940718 5.065000 30 C 6.917109 2.347558 3.612431 4.792410 4.653940 31 C 5.584643 1.357149 4.071698 3.680842 3.646752 32 H 7.950804 6.917636 6.591355 4.692023 3.120625 33 H 6.756468 3.412782 4.766418 4.192939 2.135069 34 H 4.104690 4.774021 5.744088 0.976680 3.183377 35 H 2.854071 2.261007 6.240712 3.359526 4.114146 36 H 2.453033 7.202068 10.607242 6.016187 6.774402 37 H 4.428891 8.666749 11.308111 6.518122 7.172236 38 H 6.780349 10.744857 12.602713 7.915281 8.670203 39 H 7.116286 9.698021 9.694464 5.744036 7.381999 40 H 4.909343 7.322223 7.941271 3.581787 5.556584 41 H 6.564341 4.515846 2.594759 2.241708 3.684212 42 H 8.880901 4.509915 2.595688 5.985025 6.027903 43 H 7.355535 2.558818 4.512882 5.762442 5.393999 44 H 4.126085 2.311042 6.104423 3.362961 2.074407 45 H 3.461629 3.835616 6.737573 2.730393 2.041797 46 H 4.224489 4.648964 5.544201 2.590884 5.127863 47 H 3.520184 4.385047 6.631383 3.926681 5.936542 48 H 4.644357 3.482958 4.929853 3.325778 5.219089 6 7 8 9 10 6 N 0.000000 7 N 2.263877 0.000000 8 N 4.383927 6.349069 0.000000 9 N 9.030277 11.078177 7.619047 0.000000 10 C 1.321320 1.358074 5.657759 9.763293 0.000000 11 C 2.204522 1.319947 5.597523 11.189147 2.084507 12 C 2.424615 3.593483 3.341174 9.960798 3.461167 13 C 3.273136 4.333037 2.940934 9.943937 4.231034 14 C 4.589075 5.835159 2.469093 10.024176 5.680556 15 C 5.696648 6.822493 3.159784 10.332195 6.695174 16 C 4.677212 6.377440 1.303235 8.881356 5.934463 17 C 5.944444 7.971829 2.304714 7.761177 7.264767 18 C 5.151690 7.276241 1.375947 6.857797 6.449915 19 C 8.096703 10.208736 6.473350 1.162873 8.918590 20 C 5.512169 7.743105 2.454624 5.390927 6.720967 21 C 6.395205 8.657073 3.724109 4.831580 7.567431 22 C 7.108560 9.358485 4.867496 3.508611 8.164014 23 C 7.045699 9.231557 5.076167 2.592528 7.993279 24 C 6.249983 8.375246 4.238369 3.511385 7.190228 25 C 5.432896 7.591770 2.857528 4.834427 6.513612 26 C 3.988964 4.245004 4.400985 11.271141 4.570237 27 C 4.325430 4.252990 5.168015 11.429800 4.622048 28 C 5.398861 4.794196 6.523308 12.741549 5.449380 29 C 6.100510 5.295062 7.193427 13.834001 6.153424 30 C 5.867273 5.284344 6.667364 13.711975 6.113908 31 C 4.881458 4.781951 5.334051 12.495604 5.374566 32 H 2.099689 2.149590 6.274246 9.438291 1.081367 33 H 3.232000 2.148449 6.090723 12.141126 3.144838 34 H 3.181407 4.906947 1.903580 8.095208 4.276594 35 H 5.081286 6.101727 3.318350 10.928236 6.122296 36 H 6.805712 8.864223 3.348090 7.720317 8.115558 37 H 6.755271 8.987167 4.064928 5.637550 7.962060 38 H 7.928271 10.166399 5.828771 3.486327 8.955214 39 H 6.528089 8.518737 4.881166 3.491995 7.335159 40 H 5.055692 7.086323 2.508469 5.651621 6.102633 41 H 4.100438 4.290272 4.915245 10.618018 4.393887 42 H 7.040170 6.004422 8.270157 14.833410 6.965736 43 H 6.671587 5.988291 7.427494 14.626803 6.903255 44 H 3.257269 3.977253 4.061955 10.899902 4.124793 45 H 2.509557 4.196528 2.738522 9.142136 3.748551 46 H 5.573761 6.819305 2.963723 9.587436 6.547028 47 H 6.605207 7.829835 3.474637 10.540723 7.670582 48 H 6.034036 6.810430 4.161185 11.277887 6.882738 11 12 13 14 15 11 C 0.000000 12 C 2.518202 0.000000 13 C 3.313972 1.554514 0.000000 14 C 4.744149 2.547223 1.563199 0.000000 15 C 5.805214 3.914635 2.552490 1.532982 0.000000 16 C 5.407014 2.952767 2.506493 1.501660 2.481249 17 C 7.153840 4.731460 4.784011 3.914731 4.693730 18 C 6.596162 4.329004 4.230877 3.663235 4.348419 19 C 10.231243 8.883821 8.860847 8.893636 9.232983 20 C 7.285000 5.295611 5.230891 4.917891 5.467342 21 C 8.261633 6.319990 6.467293 6.131313 6.767108 22 C 9.126194 7.396458 7.528921 7.325787 7.875091 23 C 9.121529 7.596242 7.563323 7.518056 7.907159 24 C 8.244675 6.768905 6.539765 6.571766 6.834541 25 C 7.283504 5.577843 5.290000 5.211556 5.526999 26 C 3.188148 2.501917 1.520260 2.534829 3.003679 27 C 3.530805 3.554667 2.528405 3.632702 3.691467 28 C 4.169449 4.687674 3.803956 4.786194 4.704082 29 C 4.504546 5.044417 4.345756 5.136458 5.145479 30 C 4.234941 4.364630 3.844096 4.426404 4.673911 31 C 3.586146 3.091998 2.557215 3.118599 3.630224 32 H 3.128479 4.447573 5.156785 6.582298 7.538593 33 H 1.080761 2.853004 3.508523 4.808682 5.815310 34 H 4.294733 2.645871 1.921587 2.493669 3.075287 35 H 4.885752 2.750611 2.170619 1.093467 2.159334 36 H 8.074792 5.685603 5.843019 4.953417 5.699272 37 H 8.507584 6.463793 6.756824 6.299725 7.055412 38 H 9.960394 8.252128 8.489480 8.260683 8.861755 39 H 8.495176 7.238622 6.887874 7.048076 7.168827 40 H 6.744677 5.109281 4.581754 4.582072 4.738504 41 H 3.809651 3.794720 2.720103 3.876084 3.841202 42 H 5.329197 6.089186 5.430007 6.190796 6.117988 43 H 4.912686 5.047585 4.693960 5.099551 5.387516 44 H 2.743644 1.090951 2.192624 2.823175 4.235265 45 H 3.313024 1.091355 2.182461 2.746156 4.181819 46 H 5.961008 4.205378 2.767076 2.164598 1.092203 47 H 6.774001 4.715245 3.508170 2.174180 1.093165 48 H 5.769053 4.234978 2.813899 2.171680 1.093127 16 17 18 19 20 16 C 0.000000 17 C 2.432984 0.000000 18 C 2.227425 1.371449 0.000000 19 C 7.727966 6.612063 5.694936 0.000000 20 C 3.590157 2.535979 1.466995 4.228061 0.000000 21 C 4.717377 3.033428 2.501044 3.717706 1.402628 22 C 5.972051 4.411161 3.772085 2.451650 2.423868 23 C 6.315183 5.207102 4.265294 1.429656 2.798407 24 C 5.530723 4.942188 3.759579 2.452716 2.423955 25 C 4.146875 3.759885 2.481459 3.719233 1.402345 26 C 3.850842 6.218432 5.720788 10.218113 6.713137 27 C 4.871386 7.220058 6.526452 10.443901 7.323120 28 C 6.132087 8.520600 7.885734 11.778185 8.708172 29 C 6.577305 8.976333 8.529282 12.830577 9.504490 30 C 5.863417 8.197079 7.934894 12.655900 9.049238 31 C 4.511758 6.824936 6.574324 11.417241 7.715545 32 H 6.717487 7.859919 6.955848 8.689331 7.011693 33 H 5.682443 7.575278 7.148755 11.153948 7.987367 34 H 2.439327 4.159452 3.135674 7.032573 3.727362 35 H 2.120687 4.269499 4.331195 9.784173 5.693838 36 H 3.492762 1.080918 2.214287 6.611179 2.940876 37 H 4.824793 2.748000 2.727486 4.585508 2.162170 38 H 6.863944 5.080218 4.649595 2.670627 3.409386 39 H 6.173993 5.882100 4.631257 2.673056 3.409298 40 H 3.762595 4.024806 2.679278 4.596070 2.151552 41 H 4.892897 7.119560 6.249988 9.675488 6.858014 42 H 7.645561 10.048044 9.609624 13.846935 10.577633 43 H 6.506964 8.756858 8.636627 13.552512 9.826761 44 H 3.373430 5.093841 4.963297 9.807519 6.070609 45 H 2.549172 3.863196 3.479001 8.050512 4.411555 46 H 2.756331 4.803166 4.174849 8.525236 5.056852 47 H 2.704410 4.534362 4.422569 9.432964 5.597861 48 H 3.435041 5.727928 5.399949 10.195928 6.506939 21 22 23 24 25 21 C 0.000000 22 C 1.385819 0.000000 23 C 2.411518 1.402546 0.000000 24 C 2.791326 2.428879 1.401609 0.000000 25 C 2.417201 2.791783 2.411738 1.386686 0.000000 26 C 7.974819 9.008663 8.962438 7.862831 6.660889 27 C 8.640430 9.536962 9.290007 8.079459 7.008230 28 C 10.026787 10.921875 10.650498 9.419775 8.374992 29 C 10.787421 11.783591 11.639502 10.463086 9.335130 30 C 10.269225 11.368177 11.387678 10.303899 9.083636 31 C 8.912314 10.037397 10.118639 9.085461 7.830791 32 H 7.763343 8.187057 7.910037 7.164560 6.685404 33 H 8.996830 9.946326 9.994450 9.095164 8.052673 34 H 5.047774 5.935042 5.780948 4.672471 3.486835 35 H 6.797250 8.063870 8.385403 7.525294 6.151631 36 H 2.939950 4.260998 5.278223 5.287605 4.288202 37 H 1.085669 2.136154 3.391517 3.876722 3.404932 38 H 2.150594 1.085198 2.157720 3.410265 3.876925 39 H 3.876556 3.410614 2.157114 1.085256 2.151019 40 H 3.398285 3.876459 3.397085 2.146163 1.084713 41 H 8.191613 8.971909 8.593108 7.331519 6.363840 42 H 11.866314 12.850223 12.677060 11.481104 10.376423 43 H 11.000777 12.152593 12.255406 11.217181 9.963484 44 H 7.016836 8.171293 8.491701 7.730566 6.502155 45 H 5.331034 6.431314 6.742715 6.043177 4.859757 46 H 6.421172 7.399707 7.262443 6.094981 4.867892 47 H 6.812274 7.960448 8.092371 7.108912 5.797861 48 H 7.821683 8.914255 8.894526 7.769675 6.493169 26 27 28 29 30 26 C 0.000000 27 C 1.394573 0.000000 28 C 2.409412 1.387742 0.000000 29 C 2.826143 2.430976 1.388071 0.000000 30 C 2.444518 2.789287 2.386531 1.391851 0.000000 31 C 1.396490 2.382967 2.727928 2.397227 1.386303 32 H 5.542382 5.454953 6.251424 7.046827 7.115296 33 H 3.004178 3.439690 3.809354 3.826383 3.428385 34 H 3.193480 3.610388 4.997494 5.877821 5.633209 35 H 2.758860 4.045612 5.007127 5.058604 4.098346 36 H 7.272566 8.295486 9.591541 10.017398 9.193629 37 H 8.275507 9.082684 10.455426 11.101426 10.458412 38 H 9.984237 10.555713 11.941334 12.774050 12.314358 39 H 8.091091 8.121960 9.407392 10.543743 10.527010 40 H 5.850727 6.085934 7.431179 8.438506 8.275947 41 H 2.146281 1.082967 2.150150 3.407610 3.872157 42 H 3.910560 3.407171 2.148832 1.084648 2.166086 43 H 3.412497 3.873733 3.385012 2.166255 1.084989 44 H 2.726291 3.959449 4.886940 4.937568 4.011927 45 H 3.452618 4.467228 5.684904 6.104728 5.407410 46 H 3.330307 3.688028 4.792416 5.498465 5.264412 47 H 4.011982 4.752264 5.686083 6.010428 5.442265 48 H 2.666498 3.208722 3.972309 4.291989 3.896276 31 32 33 34 35 31 C 0.000000 32 H 6.413970 0.000000 33 H 2.986544 4.160195 0.000000 34 H 4.430206 4.902819 4.871151 0.000000 35 H 2.818209 7.099449 4.746812 3.496363 0.000000 36 H 7.823375 8.659897 8.504779 5.198083 5.216642 37 H 9.078438 8.226181 9.180573 5.576529 6.813117 38 H 10.969223 8.933762 10.787112 6.957213 8.937428 39 H 9.386499 7.218776 9.366625 4.969304 8.062691 40 H 7.080701 6.345537 7.468359 2.716724 5.603152 41 H 3.370817 5.079269 4.003389 3.170735 4.529490 42 H 3.392108 7.811696 4.588784 6.932683 6.068514 43 H 2.137114 7.924476 3.978167 6.554202 4.568497 44 H 2.783155 5.160976 2.709636 3.634306 2.581764 45 H 4.090331 4.596440 3.803793 2.545069 3.047360 46 H 4.263352 7.280060 6.127951 2.639308 3.063273 47 H 4.439389 8.510644 6.752641 3.892380 2.521663 48 H 3.086914 7.768514 5.615968 3.737049 2.483046 36 37 38 39 40 36 H 0.000000 37 H 2.325787 0.000000 38 H 4.728475 2.465017 0.000000 39 H 6.301727 4.961905 4.303799 0.000000 40 H 4.754046 4.299860 4.961619 2.480205 0.000000 41 H 8.194783 8.745370 10.011638 7.271995 5.399597 42 H 11.085616 12.185983 13.845002 11.519954 9.460407 43 H 9.704502 11.106277 13.067780 11.492517 9.196424 44 H 5.981127 7.018959 8.973543 8.255925 6.074803 45 H 4.763106 5.421530 7.244291 6.629319 4.569844 46 H 5.819323 6.867187 8.431629 6.314723 3.972556 47 H 5.434083 7.013865 8.901766 7.514577 5.115672 48 H 6.732886 8.114225 9.911913 8.024627 5.638911 41 42 43 44 45 41 H 0.000000 42 H 4.292802 0.000000 43 H 4.956658 2.525747 0.000000 44 H 4.446629 5.933404 4.492082 0.000000 45 H 4.542239 7.160005 6.058532 1.774505 0.000000 46 H 3.526231 6.463718 6.099781 4.761139 4.392458 47 H 4.920051 6.935248 6.023809 4.927672 4.838691 48 H 3.563032 5.198202 4.597695 4.426459 4.740192 46 47 48 46 H 0.000000 47 H 1.776776 0.000000 48 H 1.773105 1.774145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334409 0.0738563 0.0661192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.2590666231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2046953781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000587 0.000001 0.000030 Rot= 1.000000 0.000001 0.000012 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3285 3010. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352298 A.U. after 7 cycles NFock= 7 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 0.000005580 0.000013416 0.000008559 2 9 0.000008463 -0.000007912 -0.000007132 3 9 -0.000000035 0.000003838 0.000002814 4 8 -0.000012863 -0.000000889 -0.000033287 5 7 -0.000007004 0.000001670 -0.000018115 6 7 -0.000008128 0.000018820 0.000010181 7 7 -0.000008411 0.000015575 -0.000001584 8 7 0.000035799 0.000017822 -0.000010519 9 7 0.000021955 0.000012436 0.000008819 10 6 0.000003411 -0.000023493 0.000010028 11 6 0.000006642 0.000001642 -0.000000971 12 6 -0.000004514 -0.000017481 -0.000001297 13 6 0.000030731 0.000029740 -0.000002856 14 6 -0.000040664 -0.000038390 -0.000025122 15 6 0.000026347 0.000008726 0.000003039 16 6 0.000002976 0.000008296 -0.000002857 17 6 -0.000004874 -0.000009243 -0.000017805 18 6 0.000005352 0.000003829 0.000006068 19 6 -0.000037634 -0.000022306 -0.000008089 20 6 -0.000000515 -0.000000190 -0.000001709 21 6 -0.000008343 0.000004328 -0.000008394 22 6 0.000011170 -0.000006102 0.000013941 23 6 0.000006202 0.000015847 -0.000001067 24 6 0.000015444 -0.000004991 0.000002525 25 6 -0.000008900 0.000003556 -0.000001294 26 6 -0.000010256 -0.000001752 0.000015115 27 6 0.000001865 0.000005304 -0.000006129 28 6 0.000015664 -0.000004962 0.000004177 29 6 -0.000011210 0.000000847 0.000009182 30 6 0.000002592 0.000005474 -0.000012271 31 6 -0.000004455 0.000003043 0.000016002 32 1 -0.000002506 0.000003643 0.000002060 33 1 -0.000011732 -0.000004067 0.000006197 34 1 -0.000027867 -0.000022236 0.000046856 35 1 0.000002255 -0.000008227 0.000003624 36 1 -0.000001660 -0.000007165 -0.000003851 37 1 -0.000000138 -0.000004734 -0.000001444 38 1 -0.000002159 0.000000171 -0.000004007 39 1 -0.000002482 0.000004293 0.000000974 40 1 0.000000728 -0.000001318 -0.000000213 41 1 0.000002988 -0.000000076 0.000000706 42 1 0.000001529 0.000002787 -0.000001372 43 1 0.000004337 -0.000000747 -0.000003053 44 1 0.000001438 -0.000005577 0.000005676 45 1 -0.000001694 -0.000000901 0.000002271 46 1 0.000002412 -0.000001020 -0.000002614 47 1 0.000000771 0.000001147 -0.000003881 48 1 0.000001395 0.000007526 0.000002120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046856 RMS 0.000012381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083090 RMS 0.000012521 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.06D-07 DEPred=-2.40D-07 R= 8.57D-01 Trust test= 8.57D-01 RLast= 2.58D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00211 0.00327 0.00340 0.00824 0.01001 Eigenvalues --- 0.01147 0.01195 0.01293 0.01625 0.01658 Eigenvalues --- 0.01743 0.01804 0.01919 0.02055 0.02066 Eigenvalues --- 0.02122 0.02133 0.02140 0.02170 0.02170 Eigenvalues --- 0.02179 0.02187 0.02199 0.02205 0.02207 Eigenvalues --- 0.02217 0.02230 0.02233 0.02243 0.02246 Eigenvalues --- 0.02319 0.02357 0.02446 0.02513 0.02575 Eigenvalues --- 0.03147 0.03479 0.04536 0.04742 0.05064 Eigenvalues --- 0.05460 0.05563 0.05654 0.05721 0.05955 Eigenvalues --- 0.07064 0.08231 0.08495 0.09460 0.12587 Eigenvalues --- 0.15210 0.15804 0.15953 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16016 0.16032 0.16084 0.16515 0.18046 Eigenvalues --- 0.19143 0.19751 0.21123 0.22038 0.22380 Eigenvalues --- 0.22427 0.22918 0.23344 0.23519 0.23822 Eigenvalues --- 0.24121 0.24358 0.24658 0.24884 0.24972 Eigenvalues --- 0.24996 0.25011 0.25255 0.25578 0.25876 Eigenvalues --- 0.26732 0.28058 0.29120 0.30130 0.30632 Eigenvalues --- 0.30811 0.31937 0.33254 0.34436 0.34484 Eigenvalues --- 0.34503 0.34583 0.34748 0.34973 0.35286 Eigenvalues --- 0.35360 0.35368 0.35391 0.35428 0.35434 Eigenvalues --- 0.35638 0.35881 0.35901 0.35970 0.36187 Eigenvalues --- 0.39768 0.40962 0.41330 0.41670 0.42316 Eigenvalues --- 0.42941 0.43482 0.45365 0.46096 0.46214 Eigenvalues --- 0.46554 0.46790 0.46857 0.47084 0.47491 Eigenvalues --- 0.47771 0.47846 0.48292 0.50343 0.52134 Eigenvalues --- 0.52345 0.53389 0.54212 0.56068 0.59365 Eigenvalues --- 0.63464 0.64168 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.83942310D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83413 0.20401 0.15092 -0.19334 -0.00577 RFO-DIIS coefs: -0.02214 -0.02526 0.01363 0.01280 0.03101 Iteration 1 RMS(Cart)= 0.00090394 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28302 -0.00001 0.00002 -0.00006 -0.00004 3.28298 R2 3.24267 -0.00000 0.00000 -0.00001 -0.00001 3.24266 R3 2.56464 -0.00001 0.00001 -0.00003 -0.00002 2.56462 R4 2.53940 -0.00000 -0.00003 0.00001 -0.00001 2.53939 R5 2.65083 -0.00002 -0.00008 0.00006 -0.00002 2.65081 R6 1.84566 0.00006 -0.00008 0.00025 0.00017 1.84582 R7 2.54904 -0.00000 0.00004 -0.00006 -0.00003 2.54901 R8 2.54420 -0.00001 -0.00002 0.00002 -0.00000 2.54420 R9 2.72182 -0.00001 -0.00000 -0.00002 -0.00002 2.72180 R10 2.49693 -0.00001 0.00001 -0.00002 -0.00001 2.49692 R11 2.56639 0.00002 -0.00001 0.00004 0.00004 2.56642 R12 2.49434 0.00000 0.00004 -0.00006 -0.00002 2.49432 R13 2.46276 0.00001 0.00000 0.00004 0.00004 2.46280 R14 2.60016 -0.00000 0.00002 -0.00002 0.00000 2.60017 R15 2.19751 0.00002 -0.00000 0.00002 0.00002 2.19753 R16 2.04349 0.00000 0.00002 -0.00002 -0.00000 2.04348 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93761 -0.00002 0.00006 -0.00012 -0.00005 2.93755 R19 2.06160 -0.00001 -0.00002 -0.00001 -0.00002 2.06158 R20 2.06236 0.00000 0.00000 -0.00001 -0.00001 2.06236 R21 2.95402 -0.00003 -0.00013 0.00021 0.00008 2.95410 R22 2.87287 -0.00001 0.00003 -0.00010 -0.00007 2.87280 R23 2.89692 -0.00002 -0.00001 -0.00006 -0.00006 2.89685 R24 2.83773 -0.00003 0.00001 -0.00001 -0.00000 2.83772 R25 2.06635 -0.00001 0.00000 -0.00003 -0.00003 2.06633 R26 2.06396 -0.00000 0.00000 -0.00001 -0.00000 2.06396 R27 2.06578 -0.00000 -0.00002 0.00001 -0.00000 2.06578 R28 2.06571 -0.00000 0.00002 -0.00002 -0.00000 2.06571 R29 2.59166 0.00000 -0.00000 -0.00000 -0.00001 2.59166 R30 2.04264 -0.00000 0.00001 -0.00001 -0.00000 2.04264 R31 2.77222 -0.00000 0.00000 0.00000 0.00000 2.77222 R32 2.70166 -0.00001 -0.00002 -0.00000 -0.00002 2.70163 R33 2.65058 -0.00000 0.00003 -0.00003 0.00001 2.65059 R34 2.65005 -0.00000 0.00005 -0.00004 0.00001 2.65006 R35 2.61882 0.00001 -0.00003 0.00005 0.00002 2.61884 R36 2.05162 -0.00000 -0.00000 -0.00001 -0.00001 2.05161 R37 2.65043 -0.00000 0.00004 -0.00004 0.00000 2.65043 R38 2.05073 -0.00000 0.00001 -0.00002 -0.00001 2.05072 R39 2.64866 0.00000 0.00002 -0.00002 0.00000 2.64866 R40 2.62046 0.00001 -0.00003 0.00004 0.00001 2.62047 R41 2.05084 -0.00000 0.00001 -0.00003 -0.00001 2.05083 R42 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R43 2.63536 0.00001 0.00001 -0.00001 0.00000 2.63536 R44 2.63898 -0.00000 -0.00002 0.00001 -0.00001 2.63897 R45 2.62245 -0.00001 0.00002 -0.00003 -0.00001 2.62244 R46 2.04651 0.00000 -0.00000 0.00001 0.00001 2.04652 R47 2.62307 0.00001 0.00002 0.00000 0.00002 2.62309 R48 2.63022 -0.00001 -0.00000 -0.00001 -0.00002 2.63020 R49 2.04969 0.00000 0.00000 0.00000 0.00001 2.04970 R50 2.61973 0.00001 -0.00000 0.00003 0.00002 2.61976 R51 2.05033 -0.00000 0.00000 -0.00001 -0.00001 2.05033 A1 1.56354 -0.00001 0.00004 -0.00005 -0.00001 1.56353 A2 1.85598 -0.00003 -0.00028 0.00015 -0.00013 1.85584 A3 1.91563 0.00000 -0.00009 0.00013 0.00004 1.91566 A4 2.10688 -0.00000 0.00010 -0.00011 -0.00001 2.10687 A5 2.25596 -0.00000 0.00000 -0.00001 -0.00001 2.25595 A6 1.78457 0.00000 0.00019 -0.00023 -0.00004 1.78453 A7 1.78399 -0.00000 0.00015 -0.00019 -0.00004 1.78395 A8 1.96269 -0.00001 -0.00002 0.00002 0.00000 1.96269 A9 2.01272 -0.00000 -0.00022 0.00026 0.00004 2.01276 A10 2.12071 0.00000 0.00011 -0.00013 -0.00002 2.12069 A11 2.14973 0.00000 0.00011 -0.00013 -0.00002 2.14971 A12 1.92780 0.00000 -0.00003 0.00004 0.00000 1.92780 A13 2.14385 -0.00001 -0.00003 -0.00005 -0.00008 2.14377 A14 2.21153 0.00001 0.00007 0.00001 0.00008 2.21161 A15 1.94221 -0.00000 -0.00002 0.00004 0.00002 1.94223 A16 1.90756 -0.00000 0.00002 -0.00005 -0.00003 1.90753 A17 1.86224 0.00000 0.00010 -0.00007 0.00003 1.86228 A18 1.93271 0.00000 -0.00006 0.00004 -0.00002 1.93269 A19 1.91832 0.00000 0.00003 -0.00001 0.00002 1.91834 A20 1.89903 -0.00000 -0.00007 0.00005 -0.00002 1.89901 A21 1.91890 0.00002 0.00012 -0.00008 0.00004 1.91894 A22 1.93011 -0.00004 -0.00024 0.00009 -0.00015 1.92996 A23 1.87105 0.00001 0.00005 0.00001 0.00007 1.87112 A24 1.91243 -0.00000 -0.00005 0.00001 -0.00005 1.91238 A25 1.90086 -0.00001 0.00005 -0.00004 0.00002 1.90088 A26 1.92995 0.00002 0.00007 0.00001 0.00008 1.93003 A27 1.93822 0.00000 -0.00009 -0.00001 -0.00010 1.93812 A28 1.91493 -0.00008 -0.00025 -0.00012 -0.00037 1.91456 A29 1.88985 0.00003 0.00010 0.00008 0.00018 1.89004 A30 1.91453 0.00005 0.00008 0.00015 0.00024 1.91477 A31 1.91048 -0.00002 0.00004 0.00001 0.00005 1.91053 A32 1.89517 0.00001 0.00012 -0.00011 0.00000 1.89517 A33 1.91898 0.00001 -0.00005 0.00012 0.00007 1.91905 A34 1.93122 -0.00000 -0.00002 0.00002 0.00000 1.93122 A35 1.92780 -0.00001 0.00004 -0.00018 -0.00013 1.92767 A36 1.89868 0.00000 0.00001 0.00004 0.00005 1.89874 A37 1.89297 0.00000 0.00001 0.00002 0.00002 1.89300 A38 1.89338 0.00000 0.00001 -0.00002 -0.00001 1.89337 A39 1.98140 0.00002 -0.00002 0.00003 0.00001 1.98141 A40 2.15159 0.00003 0.00006 0.00002 0.00007 2.15166 A41 2.15020 -0.00004 -0.00003 -0.00005 -0.00008 2.15011 A42 1.92663 0.00001 -0.00006 0.00010 0.00004 1.92667 A43 2.10994 -0.00000 0.00003 -0.00005 -0.00002 2.10992 A44 2.24626 -0.00000 0.00003 -0.00005 -0.00002 2.24624 A45 1.99041 -0.00000 0.00006 -0.00009 -0.00004 1.99038 A46 2.08338 -0.00000 -0.00003 0.00005 0.00002 2.08340 A47 2.20932 0.00000 -0.00003 0.00004 0.00002 2.20934 A48 2.11646 0.00000 0.00000 -0.00000 -0.00000 2.11646 A49 2.08928 -0.00000 -0.00003 0.00003 0.00000 2.08929 A50 2.07744 0.00000 0.00002 -0.00002 -0.00000 2.07744 A51 2.10736 0.00000 -0.00002 0.00002 0.00000 2.10736 A52 2.09673 0.00000 0.00003 -0.00002 0.00001 2.09674 A53 2.07890 -0.00000 -0.00001 0.00000 -0.00001 2.07889 A54 2.08968 -0.00000 -0.00001 -0.00000 -0.00001 2.08967 A55 2.10325 -0.00000 -0.00002 0.00001 -0.00001 2.10325 A56 2.09020 0.00000 0.00003 -0.00001 0.00002 2.09022 A57 2.09278 -0.00000 -0.00001 -0.00000 -0.00001 2.09276 A58 2.09542 -0.00000 -0.00002 0.00001 -0.00001 2.09541 A59 2.09498 0.00000 0.00003 -0.00000 0.00002 2.09500 A60 2.09009 -0.00000 -0.00002 -0.00000 -0.00002 2.09007 A61 2.09051 0.00000 0.00002 0.00000 0.00003 2.09053 A62 2.10258 -0.00000 -0.00001 0.00000 -0.00000 2.10258 A63 2.10675 0.00000 -0.00001 0.00002 0.00001 2.10677 A64 2.08111 -0.00000 0.00001 -0.00000 0.00001 2.08112 A65 2.09530 -0.00000 -0.00001 -0.00002 -0.00002 2.09528 A66 2.09895 -0.00001 0.00007 -0.00010 -0.00004 2.09891 A67 2.13707 0.00001 -0.00005 0.00007 0.00002 2.13709 A68 2.04643 0.00000 -0.00001 0.00002 0.00001 2.04644 A69 2.09419 0.00000 0.00001 -0.00000 0.00000 2.09419 A70 2.08623 -0.00000 -0.00002 0.00001 -0.00001 2.08622 A71 2.10272 -0.00000 0.00001 -0.00001 0.00000 2.10272 A72 2.07240 0.00000 0.00001 0.00000 0.00001 2.07241 A73 2.07672 0.00000 0.00001 0.00000 0.00001 2.07674 A74 2.13406 -0.00000 -0.00002 -0.00001 -0.00003 2.13403 A75 2.06463 0.00001 0.00001 0.00002 0.00003 2.06466 A76 2.09774 -0.00000 -0.00002 0.00000 -0.00001 2.09773 A77 2.12082 -0.00000 0.00001 -0.00003 -0.00002 2.12080 A78 2.08190 -0.00000 -0.00000 -0.00002 -0.00002 2.08188 A79 2.12062 -0.00000 0.00001 -0.00003 -0.00002 2.12060 A80 2.08067 0.00001 -0.00001 0.00005 0.00004 2.08071 A81 2.08425 -0.00000 -0.00004 0.00002 -0.00002 2.08423 A82 2.05372 0.00000 0.00002 0.00000 0.00002 2.05374 A83 2.14517 -0.00000 0.00002 -0.00002 -0.00000 2.14517 A84 3.14021 0.00001 -0.00013 0.00029 0.00016 3.14037 A85 3.14419 -0.00004 -0.00034 -0.00076 -0.00111 3.14308 D1 0.00017 -0.00001 -0.00019 0.00016 -0.00003 0.00015 D2 3.14156 0.00000 0.00037 -0.00005 0.00032 -3.14130 D3 0.00775 0.00001 0.00016 -0.00015 0.00001 0.00776 D4 -3.10777 0.00000 0.00009 -0.00001 0.00008 -3.10769 D5 1.24086 -0.00000 0.00016 -0.00002 0.00013 1.24099 D6 -0.87330 0.00002 0.00030 -0.00003 0.00026 -0.87304 D7 -2.97852 0.00000 0.00032 -0.00010 0.00021 -2.97831 D8 0.01021 -0.00001 -0.00010 -0.00014 -0.00025 0.00996 D9 3.05680 -0.00000 -0.00001 -0.00004 -0.00005 3.05675 D10 -0.01239 0.00000 0.00009 0.00002 0.00011 -0.01228 D11 3.13440 0.00000 0.00000 0.00017 0.00017 3.13457 D12 -3.04847 0.00000 -0.00002 -0.00008 -0.00010 -3.04857 D13 0.09832 0.00000 -0.00011 0.00006 -0.00005 0.09827 D14 -1.57540 -0.00000 -0.00004 -0.00009 -0.00013 -1.57554 D15 2.56779 -0.00000 0.00003 -0.00013 -0.00010 2.56769 D16 0.51718 -0.00000 0.00005 -0.00012 -0.00008 0.51710 D17 1.45064 -0.00000 0.00007 0.00004 0.00010 1.45074 D18 -0.68935 -0.00000 0.00014 -0.00000 0.00014 -0.68921 D19 -2.73997 0.00000 0.00016 0.00000 0.00016 -2.73981 D20 -0.00514 0.00001 0.00009 0.00022 0.00031 -0.00483 D21 3.12892 0.00000 -0.00000 0.00007 0.00006 3.12898 D22 -0.00193 -0.00001 -0.00004 -0.00021 -0.00025 -0.00218 D23 -3.13585 0.00000 0.00005 -0.00005 0.00000 -3.13585 D24 0.00845 0.00000 -0.00003 0.00010 0.00008 0.00853 D25 -3.13858 0.00000 0.00006 -0.00005 0.00001 -3.13857 D26 -0.00813 0.00001 0.00016 -0.00012 0.00004 -0.00810 D27 3.13366 -0.00000 -0.00040 0.00008 -0.00031 3.13335 D28 0.01448 -0.00000 -0.00003 -0.00000 -0.00003 0.01445 D29 -3.13910 -0.00000 -0.00009 0.00007 -0.00002 -3.13912 D30 0.91460 0.00002 0.00122 -0.00005 0.00117 0.91577 D31 3.03933 -0.00002 0.00097 0.00001 0.00098 3.04031 D32 -1.13072 0.00001 0.00106 -0.00000 0.00106 -1.12966 D33 3.04004 0.00002 0.00119 -0.00006 0.00113 3.04117 D34 -1.11842 -0.00002 0.00094 0.00000 0.00095 -1.11747 D35 0.99472 0.00000 0.00103 -0.00001 0.00102 0.99574 D36 -1.14442 0.00002 0.00109 0.00001 0.00110 -1.14332 D37 0.98031 -0.00002 0.00084 0.00008 0.00092 0.98123 D38 3.09345 0.00000 0.00092 0.00007 0.00099 3.09444 D39 -1.03026 -0.00001 0.00013 -0.00004 0.00009 -1.03017 D40 1.08920 0.00000 0.00001 0.00007 0.00007 1.08927 D41 -3.12828 -0.00001 0.00006 -0.00009 -0.00003 -3.12831 D42 3.13494 -0.00000 0.00016 0.00001 0.00016 3.13510 D43 -1.02879 0.00001 0.00004 0.00011 0.00015 -1.02864 D44 1.03692 -0.00000 0.00010 -0.00005 0.00004 1.03696 D45 1.03948 -0.00001 0.00008 0.00004 0.00013 1.03961 D46 -3.12425 0.00001 -0.00004 0.00015 0.00011 -3.12414 D47 -1.05855 -0.00001 0.00002 -0.00001 0.00001 -1.05854 D48 -0.04045 -0.00002 -0.00010 -0.00006 -0.00016 -0.04061 D49 -3.13955 -0.00002 -0.00024 0.00012 -0.00012 -3.13968 D50 2.03504 0.00001 0.00010 -0.00017 -0.00007 2.03497 D51 -1.06407 0.00001 -0.00004 0.00001 -0.00003 -1.06410 D52 -2.14576 0.00001 0.00011 -0.00018 -0.00007 -2.14583 D53 1.03832 0.00001 -0.00003 -0.00000 -0.00003 1.03829 D54 1.00240 -0.00003 -0.00006 -0.00002 -0.00008 1.00232 D55 3.10018 -0.00003 -0.00009 0.00012 0.00003 3.10021 D56 -1.08612 -0.00003 -0.00006 -0.00001 -0.00007 -1.08618 D57 -1.11729 0.00003 0.00026 0.00004 0.00030 -1.11700 D58 0.98049 0.00004 0.00022 0.00018 0.00041 0.98089 D59 3.07738 0.00003 0.00025 0.00006 0.00031 3.07769 D60 3.08814 -0.00000 0.00004 0.00008 0.00012 3.08826 D61 -1.09727 0.00000 0.00000 0.00022 0.00023 -1.09704 D62 0.99962 -0.00000 0.00003 0.00010 0.00013 0.99975 D63 2.33808 0.00000 -0.00027 -0.00003 -0.00030 2.33778 D64 -0.80374 0.00001 0.00033 -0.00026 0.00008 -0.80366 D65 -1.81149 -0.00001 -0.00049 -0.00003 -0.00051 -1.81200 D66 1.32988 -0.00000 0.00012 -0.00025 -0.00013 1.32975 D67 0.27567 0.00000 -0.00031 0.00000 -0.00031 0.27536 D68 -2.86615 0.00002 0.00029 -0.00022 0.00007 -2.86608 D69 -0.01404 -0.00001 -0.00011 0.00012 0.00001 -0.01403 D70 3.14057 -0.00001 -0.00004 0.00004 -0.00000 3.14056 D71 3.09888 -0.00000 -0.00003 -0.00003 -0.00006 3.09882 D72 -0.02970 -0.00000 0.00004 -0.00011 -0.00008 -0.02977 D73 2.85521 -0.00000 0.00021 -0.00040 -0.00019 2.85502 D74 -0.28511 -0.00000 0.00016 -0.00033 -0.00017 -0.28528 D75 -0.30002 -0.00000 0.00014 -0.00032 -0.00018 -0.30020 D76 2.84285 -0.00000 0.00009 -0.00025 -0.00016 2.84269 D77 3.13057 0.00000 -0.00004 0.00009 0.00005 3.13062 D78 -0.03252 0.00000 -0.00002 0.00008 0.00005 -0.03246 D79 -0.01229 0.00000 0.00001 0.00002 0.00003 -0.01226 D80 3.10781 0.00000 0.00003 0.00001 0.00003 3.10784 D81 -3.13396 -0.00000 0.00005 -0.00009 -0.00004 -3.13400 D82 0.00029 -0.00000 0.00001 -0.00010 -0.00009 0.00020 D83 0.00888 -0.00000 -0.00000 -0.00002 -0.00002 0.00886 D84 -3.14006 -0.00000 -0.00004 -0.00003 -0.00007 -3.14013 D85 0.00691 -0.00000 -0.00002 -0.00000 -0.00002 0.00689 D86 3.13801 -0.00000 0.00003 -0.00004 -0.00001 3.13800 D87 -3.11340 -0.00000 -0.00004 0.00001 -0.00003 -3.11343 D88 0.01770 -0.00000 0.00001 -0.00002 -0.00002 0.01768 D89 3.14015 0.00000 0.00007 -0.00005 0.00002 3.14017 D90 0.00199 0.00000 0.00002 -0.00002 0.00001 0.00200 D91 0.00897 0.00000 0.00003 -0.00002 0.00001 0.00898 D92 -3.12919 0.00000 -0.00002 0.00002 -0.00000 -3.12920 D93 3.13968 -0.00000 -0.00006 0.00005 -0.00001 3.13967 D94 0.00098 -0.00000 -0.00002 0.00002 -0.00000 0.00098 D95 -0.00534 -0.00000 -0.00002 0.00002 -0.00000 -0.00535 D96 3.13914 0.00000 0.00003 -0.00001 0.00001 3.13915 D97 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D98 -3.13436 0.00000 0.00005 0.00001 0.00006 -3.13430 D99 3.13852 -0.00000 -0.00004 0.00003 -0.00000 3.13852 D100 0.00433 0.00000 0.00000 0.00004 0.00005 0.00437 D101 -3.10107 0.00000 -0.00007 0.00010 0.00003 -3.10104 D102 0.03008 0.00000 -0.00008 0.00013 0.00005 0.03014 D103 0.00019 -0.00000 0.00006 -0.00007 -0.00001 0.00018 D104 3.13134 0.00000 0.00005 -0.00004 0.00002 3.13136 D105 -0.03118 -0.00000 0.00006 -0.00020 -0.00014 -0.03132 D106 3.09904 -0.00000 0.00004 -0.00007 -0.00003 3.09901 D107 -3.13149 -0.00000 -0.00008 -0.00002 -0.00010 -3.13159 D108 -0.00127 0.00000 -0.00010 0.00011 0.00001 -0.00126 D109 3.14044 0.00000 -0.00004 0.00006 0.00002 3.14047 D110 0.00115 -0.00000 0.00002 -0.00004 -0.00002 0.00113 D111 0.00939 -0.00000 -0.00003 0.00003 0.00000 0.00939 D112 -3.12991 -0.00000 0.00003 -0.00007 -0.00004 -3.12995 D113 -3.14069 0.00000 -0.00001 0.00001 -0.00000 -3.14070 D114 -0.00047 -0.00000 0.00005 -0.00007 -0.00002 -0.00049 D115 -0.00140 0.00000 -0.00007 0.00011 0.00004 -0.00137 D116 3.13882 0.00000 -0.00001 0.00003 0.00002 3.13884 D117 0.00033 -0.00000 0.00004 -0.00007 -0.00003 0.00029 D118 3.14138 -0.00000 0.00006 -0.00007 -0.00000 3.14138 D119 -3.13988 -0.00000 -0.00002 0.00001 -0.00001 -3.13989 D120 0.00118 0.00000 0.00000 0.00001 0.00001 0.00119 D121 3.13143 0.00000 0.00003 0.00009 0.00012 3.13154 D122 0.00102 0.00000 0.00005 -0.00004 0.00001 0.00103 D123 -0.00964 0.00000 0.00001 0.00008 0.00009 -0.00956 D124 -3.14005 -0.00000 0.00002 -0.00004 -0.00002 -3.14007 Item Value Threshold Converged? Maximum Force 0.000083 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.003902 0.000006 NO RMS Displacement 0.000904 0.000004 NO Predicted change in Energy=-1.337532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996216 7.974561 6.693935 2 9 0 -2.037830 10.787817 2.824944 3 9 0 2.440982 9.512158 0.035239 4 8 0 1.048010 8.396513 4.481137 5 7 0 1.088133 11.139020 5.108010 6 7 0 2.084000 10.848750 5.970257 7 7 0 2.747186 12.428727 4.490669 8 7 0 -0.526398 7.362130 6.472363 9 7 0 3.815246 4.285893 11.925422 10 6 0 3.051946 11.649279 5.560248 11 6 0 1.502966 12.072634 4.231147 12 6 0 -0.147758 10.399893 5.135755 13 6 0 -0.088594 9.166083 4.192018 14 6 0 -1.387567 8.313330 4.362898 15 6 0 -1.368690 7.090260 3.438951 16 6 0 -1.515902 7.867216 5.791005 17 6 0 -2.201148 7.294883 8.054216 18 6 0 -0.886173 7.039033 7.760542 19 6 0 3.019122 4.756577 11.220485 20 6 0 0.114962 6.460941 8.663658 21 6 0 -0.087753 6.430312 10.051224 22 6 0 0.859487 5.869883 10.893349 23 6 0 2.038598 5.334077 10.355068 24 6 0 2.256911 5.368584 8.970994 25 6 0 1.300556 5.928182 8.137237 26 6 0 0.048566 9.649354 2.757198 27 6 0 1.189677 9.340104 2.017558 28 6 0 1.330705 9.824528 0.724787 29 6 0 0.366665 10.621241 0.122586 30 6 0 -0.777086 10.936792 0.850241 31 6 0 -0.915327 10.450190 2.140969 32 1 0 4.011997 11.675725 6.057191 33 1 0 0.872621 12.455769 3.441265 34 1 0 0.878979 7.970213 5.343559 35 1 0 -2.246571 8.943259 4.116031 36 1 0 -2.738878 7.100883 8.971598 37 1 0 -0.984684 6.865843 10.480753 38 1 0 0.700227 5.851213 11.966629 39 1 0 3.171774 4.954838 8.559160 40 1 0 1.461473 5.951328 7.064778 41 1 0 1.965259 8.729440 2.462968 42 1 0 0.512857 10.983677 -0.889214 43 1 0 -1.563285 11.555599 0.430525 44 1 0 -0.969421 11.060888 4.856284 45 1 0 -0.294456 10.072732 6.166528 46 1 0 -0.483763 6.483222 3.642201 47 1 0 -2.259894 6.476404 3.593690 48 1 0 -1.340867 7.403039 2.391900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878730 0.000000 3 F 8.733016 5.428584 0.000000 4 O 4.629286 4.240721 4.790724 0.000000 5 N 5.404708 3.886821 5.496353 2.813525 0.000000 6 N 5.881604 5.185189 6.094124 3.050282 1.348880 7 N 7.594778 5.325749 5.333947 4.375619 2.190186 8 N 2.554245 5.227180 7.407059 2.741111 4.328171 9 N 9.347231 12.623478 13.060586 8.942716 10.043883 10 C 7.167221 5.842074 5.955358 3.969978 2.078809 11 C 6.565224 4.020622 5.004154 3.712593 1.346332 12 C 4.052638 3.010433 5.788343 2.423204 1.440314 13 C 4.016663 2.880700 4.878251 1.402746 2.473097 14 C 2.852412 2.985168 5.901153 2.439864 3.829988 15 C 3.745097 3.807451 5.653711 2.938177 5.021374 16 C 1.737278 4.195216 7.175766 2.927380 4.237002 17 C 1.715943 6.290671 9.527312 4.953535 5.854646 18 C 2.542665 6.303952 8.767360 4.042068 5.267228 19 C 8.187146 11.507985 12.167971 7.909060 9.045808 20 C 3.981241 7.579376 9.442982 4.702180 5.956015 21 C 4.702685 8.660818 10.780178 6.015129 6.927482 22 C 6.077104 9.883303 11.561395 6.894626 7.828552 23 C 6.762056 10.152010 11.140788 6.697974 7.882408 24 C 6.290585 9.251314 9.851436 5.548749 7.041776 25 C 4.973232 7.936078 8.932403 4.418541 6.031100 26 C 5.251050 2.377759 3.626505 2.353819 2.970879 27 C 6.422999 3.628298 2.350522 2.641904 3.577332 28 C 7.601010 4.084803 1.343788 4.028561 4.582508 29 C 7.841972 3.621062 2.353823 4.940710 5.063899 30 C 6.917233 2.347578 3.612447 4.792431 4.652798 31 C 5.584652 1.357139 4.071709 3.680851 3.645774 32 H 7.951045 6.916373 6.588856 4.692803 3.120574 33 H 6.754924 3.410667 4.767139 4.194002 2.135021 34 H 4.103739 4.773896 5.744189 0.976768 3.184425 35 H 2.854108 2.261166 6.240966 3.359538 4.114078 36 H 2.453015 7.201826 10.606776 6.015266 6.773468 37 H 4.428940 8.666165 11.306942 6.516916 7.170982 38 H 6.780384 10.744181 12.601223 7.914045 8.669027 39 H 7.116312 9.697672 9.693320 5.743324 7.382147 40 H 4.909378 7.322086 7.940615 3.581213 5.557020 41 H 6.564081 4.515824 2.594769 2.241694 3.683976 42 H 8.881021 4.509916 2.595698 5.985021 6.026755 43 H 7.355775 2.558892 4.512877 5.762477 5.392812 44 H 4.124351 2.311365 6.105070 3.362983 2.074366 45 H 3.461212 3.836260 6.737178 2.729921 2.041808 46 H 4.224878 4.648932 5.544255 2.590526 5.127954 47 H 3.521103 4.385038 6.631486 3.926398 5.936534 48 H 4.644817 3.482816 4.929971 3.325452 5.218702 6 7 8 9 10 6 N 0.000000 7 N 2.263918 0.000000 8 N 4.384381 6.349320 0.000000 9 N 9.029523 11.077999 7.618987 0.000000 10 C 1.321315 1.358094 5.658281 9.763069 0.000000 11 C 2.204540 1.319938 5.597340 11.188469 2.084485 12 C 2.424584 3.593467 3.340343 9.959215 3.461108 13 C 3.273173 4.333092 2.940389 9.942925 4.230994 14 C 4.589525 5.835153 2.469055 10.024035 5.680800 15 C 5.696913 6.822447 3.159898 10.332369 6.695265 16 C 4.677710 6.377475 1.303256 8.881333 5.934854 17 C 5.944354 7.971276 2.304684 7.761266 7.264684 18 C 5.151794 7.276137 1.375949 6.857794 6.450150 19 C 8.096537 10.209127 6.473352 1.162881 8.919008 20 C 5.512203 7.743185 2.454640 5.390922 6.721300 21 C 6.394795 8.656653 3.724103 4.831620 7.567311 22 C 7.108121 9.358214 4.867505 3.508661 8.163961 23 C 7.045583 9.231866 5.076180 2.592524 7.993682 24 C 6.250323 8.376115 4.238419 3.511307 7.191133 25 C 5.433376 7.592581 2.857582 4.834369 6.514537 26 C 3.988143 4.244100 4.400503 11.269912 4.569144 27 C 4.324310 4.252259 5.167454 11.428230 4.620713 28 C 5.397354 4.792717 6.522795 12.739844 5.447391 29 C 6.098873 5.292829 7.192985 13.832436 6.151078 30 C 5.865843 5.281957 6.667031 13.710711 6.111733 31 C 4.880395 4.780136 5.333699 12.494494 5.372945 32 H 2.099671 2.149594 6.275070 9.438457 1.081365 33 H 3.231988 2.148481 6.090153 12.140298 3.144832 34 H 3.182891 4.908764 1.902379 8.094245 4.278348 35 H 5.081623 6.101348 3.318322 10.928095 6.122302 36 H 6.805491 8.863495 3.348058 7.720477 8.115347 37 H 6.754624 8.986304 4.064913 5.637600 7.961597 38 H 7.927590 10.165812 5.828760 3.486440 8.954880 39 H 6.528696 8.520089 4.881215 3.491885 7.336441 40 H 5.056704 7.087722 2.508576 5.651529 6.104086 41 H 4.099591 4.290421 4.914584 10.616289 4.393119 42 H 7.038397 6.001961 8.269732 14.831756 6.963158 43 H 6.670154 5.985589 7.427255 14.625658 6.900956 44 H 3.257194 3.977163 4.060638 10.897995 4.124701 45 H 2.509537 4.196523 2.737644 9.140131 3.748530 46 H 5.574144 6.819675 2.963801 9.587569 6.547388 47 H 6.605671 7.829787 3.475093 10.541509 7.670829 48 H 6.033844 6.809886 4.161155 11.277860 6.882281 11 12 13 14 15 11 C 0.000000 12 C 2.518187 0.000000 13 C 3.314006 1.554486 0.000000 14 C 4.743934 2.547191 1.563240 0.000000 15 C 5.805001 3.914523 2.552410 1.532949 0.000000 16 C 5.406687 2.952224 2.506197 1.501659 2.481429 17 C 7.152847 4.730213 4.783393 3.914713 4.694201 18 C 6.595585 4.327833 4.230229 3.663225 4.348746 19 C 10.231044 8.882572 8.860078 8.893587 9.233159 20 C 7.284559 5.294380 5.230181 4.917873 5.467616 21 C 8.260719 6.318466 6.466431 6.131258 6.767457 22 C 9.125411 7.394959 7.528056 7.325741 7.875414 23 C 9.121264 7.594990 7.562566 7.518022 7.907368 24 C 8.244930 6.767980 6.539190 6.571780 6.834665 25 C 7.283735 5.576980 5.289470 5.211581 5.527132 26 C 3.187490 2.501876 1.520221 2.534899 3.003725 27 C 3.530559 3.554580 2.528347 3.632778 3.691531 28 C 4.168719 4.687594 3.803899 4.786290 4.704216 29 C 4.503110 5.044353 4.345691 5.136539 5.145636 30 C 4.233119 4.364624 3.844074 4.426511 4.674102 31 C 3.584593 3.091995 2.557190 3.118677 3.630348 32 H 3.128452 4.447511 5.156745 6.582677 7.538798 33 H 1.080759 2.852910 3.508504 4.808083 5.814824 34 H 4.296124 2.645886 1.921548 2.493323 3.074714 35 H 4.885209 2.750752 2.170780 1.093454 2.159333 36 H 8.073625 5.684282 5.842383 4.953402 5.699799 37 H 8.506272 6.462118 6.755906 6.299658 7.055834 38 H 9.959325 8.250480 8.488532 8.260608 8.862107 39 H 8.495860 7.237929 6.887417 7.048097 7.168848 40 H 6.745486 5.108863 4.581496 4.582165 4.738524 41 H 3.810134 3.794607 2.720034 3.876122 3.841181 42 H 5.327687 6.089127 5.429946 6.190884 6.118164 43 H 4.910595 5.047629 4.693968 5.099681 5.387741 44 H 2.743560 1.090939 2.192576 2.822650 4.234871 45 H 3.313010 1.091352 2.182449 2.746539 4.181961 46 H 5.961164 4.205225 2.766984 2.164615 1.092200 47 H 6.773718 4.715172 3.508121 2.174150 1.093164 48 H 5.768478 4.234783 2.813705 2.171553 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.432950 0.000000 18 C 2.227447 1.371446 0.000000 19 C 7.727986 6.612070 5.694922 0.000000 20 C 3.590189 2.535990 1.466997 4.228045 0.000000 21 C 4.717389 3.033473 2.501047 3.717692 1.402630 22 C 5.972079 4.411212 3.772098 2.451630 2.423880 23 C 6.315214 5.207122 4.265293 1.429643 2.798404 24 C 5.530787 4.942206 3.759597 2.452698 2.423973 25 C 4.146938 3.759880 2.481466 3.719213 1.402350 26 C 3.850658 6.217969 5.720224 10.217176 6.712425 27 C 4.871187 7.219547 6.525791 10.442675 7.322243 28 C 6.131950 8.520189 7.885136 11.776865 8.707319 29 C 6.577211 8.976028 8.528786 12.829387 9.503755 30 C 5.863386 8.196871 7.934524 12.654967 9.048672 31 C 4.511675 6.824645 6.573921 11.416423 7.714990 32 H 6.718130 7.860220 6.956463 8.690225 7.012455 33 H 5.681650 7.573778 7.147764 11.153532 7.986576 34 H 2.438498 4.158235 3.134432 7.031780 3.726215 35 H 2.120680 4.269485 4.331191 9.784124 5.693825 36 H 3.492722 1.080916 2.214272 6.611189 2.940876 37 H 4.824798 2.748080 2.727499 4.585484 2.162175 38 H 6.863951 5.080270 4.649597 2.670624 3.409388 39 H 6.174053 5.882098 4.631263 2.673062 3.409306 40 H 3.762697 4.024789 2.679297 4.596042 2.151561 41 H 4.892622 7.118915 6.249194 9.674108 6.856985 42 H 7.645491 10.047784 9.609151 13.845684 10.576901 43 H 6.507009 8.756782 8.636376 13.551693 9.826318 44 H 3.372223 5.091828 4.961548 9.805909 6.068895 45 H 2.548971 3.862031 3.477691 8.048837 4.410024 46 H 2.756467 4.803548 4.175116 8.525367 5.057074 47 H 2.704824 4.535377 4.423383 9.433653 5.598638 48 H 3.435115 5.728316 5.400145 10.195939 6.507068 21 22 23 24 25 21 C 0.000000 22 C 1.385829 0.000000 23 C 2.411518 1.402546 0.000000 24 C 2.791347 2.428898 1.401611 0.000000 25 C 2.417206 2.791791 2.411730 1.386692 0.000000 26 C 7.973934 9.007716 8.961555 7.862127 6.660287 27 C 8.639358 9.535782 9.288864 8.078504 7.007423 28 C 10.025724 10.920665 10.649299 9.418769 8.374176 29 C 10.786484 11.782514 11.638434 10.462206 9.334430 30 C 10.268477 11.367320 11.386844 10.303237 9.083120 31 C 8.911589 10.036599 10.117890 9.084880 7.830320 32 H 7.763673 8.187463 7.910914 7.165934 6.686760 33 H 8.995555 9.945231 9.993932 9.095183 8.052619 34 H 5.046581 5.933965 5.780065 4.671772 3.486009 35 H 6.797198 8.063825 8.385371 7.525311 6.151658 36 H 2.940020 4.261070 5.278244 5.287605 4.288171 37 H 1.085664 2.136150 3.391509 3.876738 3.404937 38 H 2.150592 1.085192 2.157729 3.410283 3.876927 39 H 3.876571 3.410633 2.157127 1.085250 2.151017 40 H 3.398292 3.876465 3.397070 2.146153 1.084712 41 H 8.190389 8.970570 8.591805 7.330403 6.362877 42 H 11.865372 12.849119 12.675952 11.480187 10.375708 43 H 11.000164 12.151868 12.254691 11.216624 9.963073 44 H 7.014768 8.169308 8.490062 7.729319 6.500932 45 H 5.329241 6.429491 6.741057 6.041813 4.858503 46 H 6.421464 7.399977 7.262604 6.095059 4.867978 47 H 6.813227 7.961371 8.093094 7.109443 5.798376 48 H 7.821875 8.914413 8.894573 7.769652 6.493167 26 27 28 29 30 26 C 0.000000 27 C 1.394574 0.000000 28 C 2.409411 1.387736 0.000000 29 C 2.826116 2.430962 1.388082 0.000000 30 C 2.444521 2.789300 2.386557 1.391841 0.000000 31 C 1.396483 2.382973 2.727946 2.397214 1.386316 32 H 5.541202 5.453371 6.249063 7.044141 7.112922 33 H 3.003828 3.440180 3.809531 3.825588 3.426694 34 H 3.193487 3.610460 4.997558 5.877838 5.633209 35 H 2.759103 4.045847 5.007402 5.058877 4.098651 36 H 7.272092 8.294958 9.591123 10.017102 9.193436 37 H 8.274590 9.081602 10.454364 11.100486 10.457652 38 H 9.983194 10.554428 11.940006 12.772854 12.313393 39 H 8.090468 8.121073 9.406424 10.542891 10.526381 40 H 5.850380 6.085401 7.430630 8.438052 8.275655 41 H 2.146282 1.082972 2.150151 3.407609 3.872176 42 H 3.910538 3.407160 2.148838 1.084652 2.166069 43 H 3.412513 3.873744 3.385023 2.166232 1.084986 44 H 2.726699 3.959945 4.887579 4.938250 4.012576 45 H 3.452600 4.466917 5.684655 6.104686 5.407628 46 H 3.330315 3.688041 4.792486 5.498556 5.264538 47 H 4.012022 4.752316 5.686206 6.010578 5.442453 48 H 2.666440 3.208739 3.972427 4.292118 3.896405 31 32 33 34 35 31 C 0.000000 32 H 6.412274 0.000000 33 H 2.984942 4.160194 0.000000 34 H 4.430169 4.904681 4.872266 0.000000 35 H 2.818496 7.099588 4.745777 3.496098 0.000000 36 H 7.823086 8.660096 8.503077 5.196854 5.216632 37 H 9.077684 8.226159 9.178848 5.575270 6.813054 38 H 10.968327 8.933881 10.785718 6.956089 8.937352 39 H 9.385971 7.220536 9.367119 4.968852 8.062714 40 H 7.080454 6.347372 7.468892 2.716209 5.603244 41 H 3.370822 5.078206 4.004554 3.170841 4.529663 42 H 3.392098 7.808679 4.587978 6.932710 6.068791 43 H 2.137148 7.921968 3.975991 6.554201 4.568824 44 H 2.783669 5.160884 2.709445 3.634045 2.581364 45 H 4.090609 4.596420 3.803682 2.544566 3.048115 46 H 4.263423 7.280531 6.127926 2.638717 3.063297 47 H 4.439508 8.511075 6.751940 3.891790 2.521585 48 H 3.086937 7.768099 5.615228 3.736535 2.482983 36 37 38 39 40 36 H 0.000000 37 H 2.325938 0.000000 38 H 4.728565 2.465000 0.000000 39 H 6.301700 4.961915 4.303822 0.000000 40 H 4.753987 4.299874 4.961620 2.480181 0.000000 41 H 8.194105 8.744143 10.010198 7.270960 5.398922 42 H 11.085373 12.185046 13.843772 11.519050 9.459937 43 H 9.704455 11.105660 13.066951 11.491977 9.196213 44 H 5.978999 7.016644 8.971368 8.254976 6.074067 45 H 4.761880 5.419695 7.242361 6.628143 4.569038 46 H 5.819753 6.867541 8.431926 6.314697 3.972516 47 H 5.435190 7.014945 8.902768 7.514923 5.115928 48 H 6.733362 8.114493 9.912097 8.024507 5.638826 41 42 43 44 45 41 H 0.000000 42 H 4.292806 0.000000 43 H 4.956675 2.525702 0.000000 44 H 4.447016 5.934127 4.492745 0.000000 45 H 4.541707 7.159964 6.058924 1.774477 0.000000 46 H 3.526158 6.463828 6.099938 4.760765 4.392340 47 H 4.920022 6.935423 6.024044 4.927165 4.839010 48 H 3.562985 5.198363 4.597850 4.426174 4.740259 46 47 48 46 H 0.000000 47 H 1.776806 0.000000 48 H 1.773117 1.774137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334384 0.0738674 0.0661286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3690413113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3146633182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000810 -0.000011 0.000098 Rot= 1.000000 0.000003 0.000011 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2772 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3095 1474. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352306 A.U. after 7 cycles NFock= 7 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 0.000012791 0.000007393 0.000006404 2 9 0.000005414 0.000000370 -0.000001528 3 9 0.000002454 0.000004328 0.000000376 4 8 -0.000002907 -0.000000462 -0.000006119 5 7 -0.000026550 0.000009571 0.000003585 6 7 0.000015599 -0.000000029 -0.000025901 7 7 0.000003460 -0.000014775 -0.000000826 8 7 0.000006100 0.000001279 0.000002788 9 7 -0.000013115 -0.000014635 -0.000001571 10 6 0.000012020 0.000017248 0.000034651 11 6 -0.000005730 0.000000944 0.000004602 12 6 -0.000006655 -0.000006867 -0.000007663 13 6 0.000012887 0.000019442 0.000000656 14 6 -0.000006889 -0.000026438 0.000000628 15 6 0.000008552 0.000005756 0.000004639 16 6 -0.000006308 -0.000010049 -0.000006856 17 6 -0.000009434 -0.000013631 -0.000005739 18 6 0.000000679 0.000004145 0.000001439 19 6 0.000026052 0.000032359 0.000006616 20 6 0.000003065 -0.000001569 0.000000285 21 6 -0.000000645 0.000003161 -0.000006546 22 6 0.000003889 -0.000005885 -0.000002538 23 6 -0.000014959 -0.000011341 -0.000000469 24 6 0.000000149 -0.000001830 0.000002702 25 6 -0.000007725 0.000003378 0.000001282 26 6 -0.000007935 -0.000003643 -0.000001016 27 6 0.000005489 0.000002740 -0.000004204 28 6 0.000000927 -0.000000598 0.000003540 29 6 0.000003919 0.000002682 0.000000953 30 6 0.000001933 -0.000000414 -0.000000214 31 6 -0.000009058 -0.000006613 0.000004655 32 1 -0.000000169 0.000005125 0.000002797 33 1 -0.000003936 0.000000693 0.000001281 34 1 -0.000004651 0.000000599 0.000004520 35 1 0.000003099 0.000000279 -0.000003538 36 1 -0.000001449 -0.000006278 -0.000001028 37 1 -0.000003114 -0.000001099 -0.000001780 38 1 -0.000001827 -0.000001747 -0.000000537 39 1 0.000000282 0.000001599 0.000001377 40 1 0.000001580 0.000001728 -0.000001812 41 1 0.000000681 0.000002882 0.000000503 42 1 0.000001790 0.000001847 0.000000877 43 1 0.000001146 -0.000000711 -0.000001337 44 1 -0.000007618 0.000002262 -0.000002850 45 1 0.000000906 -0.000000674 0.000000275 46 1 0.000000982 0.000000380 -0.000002346 47 1 0.000001820 -0.000003423 -0.000003019 48 1 0.000003009 0.000000525 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034651 RMS 0.000008127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036321 RMS 0.000004916 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= -8.10D-08 DEPred=-1.34D-07 R= 6.05D-01 Trust test= 6.05D-01 RLast= 3.66D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00326 0.00343 0.00817 0.00998 Eigenvalues --- 0.01126 0.01190 0.01283 0.01623 0.01659 Eigenvalues --- 0.01803 0.01849 0.02018 0.02057 0.02077 Eigenvalues --- 0.02105 0.02130 0.02137 0.02170 0.02173 Eigenvalues --- 0.02176 0.02186 0.02199 0.02204 0.02206 Eigenvalues --- 0.02217 0.02228 0.02234 0.02243 0.02246 Eigenvalues --- 0.02343 0.02397 0.02494 0.02514 0.02836 Eigenvalues --- 0.03223 0.03497 0.04519 0.04829 0.05067 Eigenvalues --- 0.05443 0.05546 0.05652 0.05761 0.05964 Eigenvalues --- 0.06870 0.08160 0.08465 0.09458 0.12541 Eigenvalues --- 0.14518 0.15792 0.15957 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16017 0.16025 0.16089 0.16369 0.17854 Eigenvalues --- 0.19107 0.19653 0.20987 0.22034 0.22241 Eigenvalues --- 0.22421 0.22959 0.23288 0.23514 0.23790 Eigenvalues --- 0.24092 0.24574 0.24670 0.24874 0.24977 Eigenvalues --- 0.25006 0.25010 0.25238 0.25707 0.25869 Eigenvalues --- 0.26716 0.28163 0.29098 0.29909 0.30689 Eigenvalues --- 0.30905 0.31399 0.33286 0.34437 0.34475 Eigenvalues --- 0.34495 0.34585 0.34730 0.34971 0.35287 Eigenvalues --- 0.35360 0.35367 0.35391 0.35430 0.35435 Eigenvalues --- 0.35644 0.35881 0.35901 0.35954 0.36234 Eigenvalues --- 0.38875 0.40407 0.41055 0.41619 0.42315 Eigenvalues --- 0.42897 0.43238 0.45367 0.46157 0.46305 Eigenvalues --- 0.46552 0.46849 0.46888 0.47115 0.47466 Eigenvalues --- 0.47758 0.47841 0.48334 0.50505 0.51509 Eigenvalues --- 0.52412 0.53374 0.54128 0.56110 0.59501 Eigenvalues --- 0.64043 0.64204 1.26094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.13217218D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.54960 0.59501 0.01073 -0.05933 -0.18160 RFO-DIIS coefs: 0.04997 0.01592 0.02733 -0.00306 -0.00458 Iteration 1 RMS(Cart)= 0.00027737 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28298 -0.00000 0.00003 -0.00003 -0.00000 3.28298 R2 3.24266 -0.00001 0.00001 -0.00002 -0.00001 3.24265 R3 2.56462 -0.00000 0.00001 -0.00002 -0.00000 2.56462 R4 2.53939 0.00000 -0.00002 0.00002 -0.00001 2.53938 R5 2.65081 -0.00001 -0.00002 0.00001 -0.00001 2.65079 R6 1.84582 0.00000 -0.00007 0.00008 0.00002 1.84584 R7 2.54901 0.00002 -0.00000 0.00002 0.00002 2.54903 R8 2.54420 -0.00000 0.00002 -0.00003 -0.00000 2.54420 R9 2.72180 0.00001 0.00002 -0.00001 0.00001 2.72181 R10 2.49692 -0.00000 0.00000 -0.00000 -0.00000 2.49692 R11 2.56642 -0.00000 -0.00001 0.00001 0.00000 2.56643 R12 2.49432 0.00002 -0.00002 0.00003 0.00001 2.49433 R13 2.46280 0.00000 -0.00001 0.00001 0.00000 2.46280 R14 2.60017 0.00000 0.00001 -0.00001 0.00000 2.60017 R15 2.19753 -0.00000 -0.00000 0.00000 0.00000 2.19753 R16 2.04348 0.00000 -0.00000 0.00001 0.00000 2.04349 R17 2.04234 0.00000 -0.00001 0.00001 0.00000 2.04234 R18 2.93755 0.00000 0.00006 -0.00006 -0.00000 2.93755 R19 2.06158 0.00001 -0.00001 0.00001 0.00001 2.06158 R20 2.06236 -0.00000 -0.00001 0.00001 -0.00000 2.06236 R21 2.95410 0.00001 -0.00002 0.00006 0.00004 2.95414 R22 2.87280 -0.00000 0.00003 -0.00004 -0.00001 2.87279 R23 2.89685 -0.00001 0.00002 -0.00004 -0.00002 2.89683 R24 2.83772 0.00000 0.00001 -0.00001 0.00000 2.83773 R25 2.06633 -0.00000 -0.00000 0.00000 -0.00000 2.06632 R26 2.06396 -0.00000 0.00000 -0.00001 -0.00000 2.06395 R27 2.06578 0.00000 -0.00001 0.00001 0.00000 2.06578 R28 2.06571 0.00000 0.00001 -0.00001 0.00000 2.06571 R29 2.59166 -0.00000 -0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 -0.00000 0.00000 2.04264 R31 2.77222 -0.00001 0.00001 -0.00002 -0.00001 2.77221 R32 2.70163 0.00000 -0.00002 0.00002 0.00000 2.70164 R33 2.65059 -0.00001 0.00002 -0.00003 -0.00001 2.65058 R34 2.65006 -0.00001 0.00004 -0.00005 -0.00001 2.65005 R35 2.61884 0.00000 -0.00002 0.00003 0.00001 2.61884 R36 2.05161 0.00000 -0.00000 0.00000 0.00000 2.05161 R37 2.65043 -0.00000 0.00003 -0.00004 -0.00001 2.65042 R38 2.05072 -0.00000 0.00001 -0.00001 -0.00000 2.05071 R39 2.64866 -0.00000 0.00001 -0.00001 -0.00000 2.64866 R40 2.62047 0.00000 -0.00002 0.00003 0.00000 2.62047 R41 2.05083 -0.00000 0.00001 -0.00001 -0.00000 2.05082 R42 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R43 2.63536 0.00000 -0.00000 0.00001 0.00001 2.63537 R44 2.63897 -0.00000 -0.00000 -0.00000 -0.00000 2.63897 R45 2.62244 -0.00000 0.00001 -0.00002 -0.00000 2.62244 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00001 -0.00001 0.00000 2.62310 R48 2.63020 0.00000 -0.00000 0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 0.00000 2.04970 R50 2.61976 0.00000 -0.00001 0.00001 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05032 A1 1.56353 0.00001 0.00001 -0.00001 0.00001 1.56353 A2 1.85584 -0.00001 -0.00006 0.00003 -0.00002 1.85582 A3 1.91566 -0.00002 -0.00001 -0.00003 -0.00004 1.91563 A4 2.10687 0.00000 -0.00002 0.00002 0.00000 2.10687 A5 2.25595 0.00001 0.00002 0.00001 0.00003 2.25598 A6 1.78453 0.00002 0.00000 0.00005 0.00006 1.78459 A7 1.78395 0.00001 0.00001 0.00002 0.00003 1.78398 A8 1.96269 -0.00000 -0.00001 0.00000 -0.00000 1.96269 A9 2.01276 -0.00002 -0.00000 -0.00005 -0.00006 2.01270 A10 2.12069 0.00001 -0.00001 0.00004 0.00004 2.12073 A11 2.14971 0.00001 0.00001 0.00001 0.00002 2.14973 A12 1.92780 0.00000 -0.00001 0.00001 0.00000 1.92780 A13 2.14377 -0.00000 0.00001 -0.00003 -0.00002 2.14375 A14 2.21161 0.00000 -0.00000 0.00002 0.00002 2.21162 A15 1.94223 0.00001 0.00006 -0.00004 0.00001 1.94225 A16 1.90753 0.00000 0.00007 -0.00005 0.00002 1.90756 A17 1.86228 -0.00001 -0.00001 -0.00002 -0.00004 1.86224 A18 1.93269 -0.00000 -0.00002 0.00002 0.00000 1.93269 A19 1.91834 -0.00000 -0.00006 0.00005 -0.00001 1.91833 A20 1.89901 0.00000 -0.00005 0.00005 0.00000 1.89901 A21 1.91894 0.00000 0.00001 0.00001 0.00002 1.91896 A22 1.92996 -0.00001 -0.00000 -0.00006 -0.00006 1.92990 A23 1.87112 0.00000 -0.00001 0.00003 0.00002 1.87114 A24 1.91238 0.00001 -0.00001 0.00003 0.00002 1.91240 A25 1.90088 0.00000 0.00003 -0.00003 0.00000 1.90088 A26 1.93003 -0.00000 -0.00001 0.00001 -0.00000 1.93002 A27 1.93812 -0.00000 -0.00001 -0.00002 -0.00003 1.93809 A28 1.91456 0.00000 -0.00004 0.00002 -0.00001 1.91455 A29 1.89004 -0.00000 0.00004 -0.00005 -0.00001 1.89002 A30 1.91477 0.00000 0.00002 0.00002 0.00004 1.91481 A31 1.91053 0.00000 -0.00002 0.00002 0.00001 1.91053 A32 1.89517 -0.00000 0.00000 0.00000 0.00001 1.89518 A33 1.91905 0.00000 -0.00003 0.00005 0.00002 1.91907 A34 1.93122 0.00000 -0.00001 0.00002 0.00001 1.93123 A35 1.92767 -0.00000 0.00004 -0.00007 -0.00003 1.92764 A36 1.89874 -0.00000 -0.00000 0.00001 0.00001 1.89874 A37 1.89300 -0.00000 -0.00000 0.00000 -0.00000 1.89300 A38 1.89337 -0.00000 0.00000 -0.00001 -0.00000 1.89337 A39 1.98141 -0.00000 -0.00001 0.00000 -0.00001 1.98141 A40 2.15166 0.00000 -0.00000 0.00000 -0.00000 2.15166 A41 2.15011 0.00000 0.00001 -0.00001 0.00001 2.15012 A42 1.92667 -0.00001 -0.00002 0.00002 -0.00001 1.92666 A43 2.10992 0.00000 0.00002 -0.00000 0.00001 2.10993 A44 2.24624 0.00000 0.00001 -0.00001 0.00000 2.24625 A45 1.99038 0.00000 0.00003 -0.00002 0.00001 1.99038 A46 2.08340 -0.00000 -0.00001 0.00000 -0.00001 2.08339 A47 2.20934 -0.00000 -0.00002 0.00002 0.00000 2.20934 A48 2.11646 0.00000 -0.00000 0.00000 0.00000 2.11646 A49 2.08929 -0.00000 -0.00001 0.00000 -0.00001 2.08928 A50 2.07744 0.00000 0.00001 -0.00001 0.00000 2.07744 A51 2.10736 -0.00000 -0.00001 0.00001 -0.00000 2.10736 A52 2.09674 -0.00000 0.00002 -0.00002 -0.00000 2.09674 A53 2.07889 0.00000 -0.00001 0.00001 0.00001 2.07889 A54 2.08967 0.00000 -0.00001 0.00001 0.00000 2.08967 A55 2.10325 -0.00000 -0.00001 0.00001 0.00000 2.10325 A56 2.09022 -0.00000 0.00001 -0.00002 -0.00000 2.09022 A57 2.09276 0.00000 -0.00001 0.00001 0.00000 2.09277 A58 2.09541 -0.00000 -0.00001 0.00001 0.00000 2.09541 A59 2.09500 -0.00000 0.00002 -0.00002 -0.00000 2.09500 A60 2.09007 0.00000 -0.00001 0.00001 0.00000 2.09007 A61 2.09053 -0.00000 0.00001 -0.00001 -0.00000 2.09053 A62 2.10258 -0.00000 -0.00000 0.00000 0.00000 2.10258 A63 2.10677 -0.00000 -0.00000 0.00000 -0.00000 2.10677 A64 2.08112 -0.00000 0.00001 -0.00001 -0.00000 2.08111 A65 2.09528 0.00000 -0.00000 0.00001 0.00000 2.09528 A66 2.09891 0.00000 0.00002 -0.00002 0.00000 2.09892 A67 2.13709 -0.00001 -0.00002 0.00001 -0.00001 2.13708 A68 2.04644 0.00000 -0.00000 0.00001 0.00000 2.04644 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 -0.00001 0.00001 -0.00000 2.08622 A71 2.10272 -0.00000 0.00001 -0.00001 -0.00000 2.10272 A72 2.07241 0.00000 0.00000 0.00001 0.00001 2.07242 A73 2.07674 -0.00000 0.00001 -0.00001 -0.00000 2.07673 A74 2.13403 -0.00000 -0.00001 0.00000 -0.00001 2.13403 A75 2.06466 0.00000 0.00001 0.00000 0.00001 2.06467 A76 2.09773 -0.00000 -0.00001 0.00001 -0.00001 2.09772 A77 2.12080 -0.00000 0.00001 -0.00001 -0.00000 2.12079 A78 2.08188 0.00000 -0.00001 0.00001 0.00000 2.08188 A79 2.12060 -0.00000 0.00002 -0.00002 -0.00001 2.12059 A80 2.08071 0.00000 -0.00001 0.00002 0.00001 2.08071 A81 2.08423 0.00000 -0.00001 0.00001 0.00000 2.08423 A82 2.05374 0.00000 -0.00000 0.00001 0.00000 2.05374 A83 2.14517 -0.00000 0.00001 -0.00002 -0.00001 2.14516 A84 3.14037 -0.00000 -0.00011 0.00004 -0.00007 3.14030 A85 3.14308 0.00004 0.00043 0.00024 0.00067 3.14375 D1 0.00015 -0.00001 -0.00013 -0.00010 -0.00023 -0.00008 D2 -3.14130 -0.00000 0.00008 -0.00017 -0.00009 -3.14140 D3 0.00776 0.00001 0.00013 0.00010 0.00023 0.00799 D4 -3.10769 0.00000 0.00006 0.00004 0.00010 -3.10759 D5 1.24099 -0.00000 -0.00011 0.00007 -0.00004 1.24095 D6 -0.87304 -0.00000 -0.00010 0.00006 -0.00004 -0.87308 D7 -2.97831 0.00000 -0.00007 0.00006 -0.00001 -2.97832 D8 0.00996 0.00001 0.00014 -0.00004 0.00010 0.01006 D9 3.05675 0.00001 0.00014 -0.00006 0.00007 3.05682 D10 -0.01228 -0.00000 -0.00006 0.00005 -0.00002 -0.01230 D11 3.13457 -0.00000 -0.00005 0.00001 -0.00004 3.13453 D12 -3.04857 0.00000 -0.00005 0.00007 0.00002 -3.04855 D13 0.09827 -0.00000 -0.00004 0.00004 -0.00001 0.09827 D14 -1.57554 0.00000 0.00014 -0.00009 0.00005 -1.57548 D15 2.56769 0.00000 0.00007 -0.00005 0.00002 2.56772 D16 0.51710 0.00000 0.00009 -0.00006 0.00003 0.51713 D17 1.45074 0.00000 0.00013 -0.00012 0.00001 1.45076 D18 -0.68921 -0.00000 0.00006 -0.00008 -0.00002 -0.68923 D19 -2.73981 -0.00000 0.00009 -0.00010 -0.00001 -2.73982 D20 -0.00483 -0.00001 -0.00018 0.00002 -0.00016 -0.00499 D21 3.12898 -0.00000 -0.00002 0.00001 -0.00001 3.12897 D22 -0.00218 0.00001 0.00015 0.00001 0.00015 -0.00203 D23 -3.13585 -0.00000 -0.00002 0.00002 -0.00000 -3.13585 D24 0.00853 -0.00001 -0.00004 -0.00003 -0.00007 0.00846 D25 -3.13857 -0.00000 -0.00006 0.00001 -0.00005 -3.13862 D26 -0.00810 0.00000 0.00009 0.00007 0.00016 -0.00794 D27 3.13335 0.00000 -0.00012 0.00014 0.00002 3.13337 D28 0.01445 0.00000 0.00001 0.00001 0.00003 0.01448 D29 -3.13912 -0.00000 -0.00005 0.00002 -0.00003 -3.13915 D30 0.91577 -0.00000 -0.00036 0.00005 -0.00031 0.91546 D31 3.04031 -0.00001 -0.00036 0.00001 -0.00036 3.03995 D32 -1.12966 -0.00001 -0.00037 0.00002 -0.00035 -1.13000 D33 3.04117 0.00000 -0.00023 -0.00003 -0.00027 3.04090 D34 -1.11747 -0.00000 -0.00024 -0.00008 -0.00032 -1.11779 D35 0.99574 -0.00000 -0.00025 -0.00006 -0.00031 0.99544 D36 -1.14332 0.00000 -0.00034 0.00007 -0.00027 -1.14359 D37 0.98123 -0.00000 -0.00034 0.00003 -0.00032 0.98091 D38 3.09444 -0.00000 -0.00035 0.00005 -0.00031 3.09414 D39 -1.03017 -0.00000 -0.00001 -0.00001 -0.00002 -1.03019 D40 1.08927 0.00000 -0.00001 0.00002 0.00001 1.08928 D41 -3.12831 0.00000 -0.00000 0.00000 -0.00000 -3.12831 D42 3.13510 -0.00000 -0.00001 -0.00001 -0.00002 3.13509 D43 -1.02864 0.00000 -0.00001 0.00002 0.00001 -1.02864 D44 1.03696 0.00000 -0.00000 0.00000 0.00000 1.03696 D45 1.03961 -0.00000 -0.00003 -0.00001 -0.00003 1.03957 D46 -3.12414 -0.00000 -0.00003 0.00002 -0.00001 -3.12415 D47 -1.05854 -0.00000 -0.00002 0.00001 -0.00001 -1.05855 D48 -0.04061 -0.00000 0.00002 -0.00009 -0.00006 -0.04068 D49 -3.13968 -0.00000 -0.00003 0.00001 -0.00002 -3.13970 D50 2.03497 -0.00000 0.00005 -0.00007 -0.00003 2.03494 D51 -1.06410 -0.00000 -0.00001 0.00002 0.00001 -1.06408 D52 -2.14583 0.00000 0.00004 -0.00004 -0.00000 -2.14584 D53 1.03829 0.00000 -0.00002 0.00006 0.00004 1.03832 D54 1.00232 0.00000 0.00004 -0.00001 0.00003 1.00235 D55 3.10021 0.00000 0.00001 0.00004 0.00005 3.10026 D56 -1.08618 0.00000 0.00003 0.00000 0.00004 -1.08615 D57 -1.11700 -0.00000 0.00008 -0.00004 0.00004 -1.11696 D58 0.98089 -0.00000 0.00005 0.00001 0.00006 0.98095 D59 3.07769 -0.00000 0.00007 -0.00003 0.00004 3.07773 D60 3.08826 -0.00000 0.00007 -0.00007 0.00000 3.08826 D61 -1.09704 -0.00000 0.00004 -0.00002 0.00002 -1.09701 D62 0.99975 -0.00000 0.00006 -0.00006 0.00001 0.99976 D63 2.33778 -0.00000 -0.00016 -0.00006 -0.00022 2.33755 D64 -0.80366 0.00000 0.00007 -0.00014 -0.00007 -0.80373 D65 -1.81200 -0.00000 -0.00018 -0.00006 -0.00024 -1.81224 D66 1.32975 -0.00000 0.00005 -0.00014 -0.00009 1.32966 D67 0.27536 -0.00000 -0.00019 -0.00002 -0.00021 0.27515 D68 -2.86608 0.00000 0.00004 -0.00010 -0.00006 -2.86613 D69 -0.01403 -0.00001 -0.00011 -0.00008 -0.00020 -0.01423 D70 3.14056 -0.00000 -0.00004 -0.00010 -0.00014 3.14042 D71 3.09882 -0.00000 -0.00004 -0.00002 -0.00006 3.09876 D72 -0.02977 0.00000 0.00004 -0.00003 0.00001 -0.02977 D73 2.85502 -0.00000 0.00019 -0.00023 -0.00004 2.85497 D74 -0.28528 -0.00000 0.00015 -0.00019 -0.00004 -0.28532 D75 -0.30020 -0.00000 0.00011 -0.00022 -0.00011 -0.30031 D76 2.84269 -0.00000 0.00008 -0.00018 -0.00010 2.84259 D77 3.13062 -0.00000 -0.00004 0.00005 0.00001 3.13063 D78 -0.03246 -0.00000 -0.00003 0.00003 0.00001 -0.03245 D79 -0.01226 -0.00000 -0.00000 0.00000 -0.00000 -0.01226 D80 3.10784 -0.00000 0.00001 -0.00001 -0.00000 3.10784 D81 -3.13400 0.00000 0.00004 -0.00005 -0.00001 -3.13401 D82 0.00020 0.00000 0.00002 -0.00002 0.00000 0.00020 D83 0.00886 0.00000 0.00001 -0.00001 -0.00000 0.00885 D84 -3.14013 0.00000 -0.00001 0.00002 0.00001 -3.14012 D85 0.00689 0.00000 -0.00000 0.00001 0.00001 0.00690 D86 3.13800 -0.00000 0.00002 -0.00002 -0.00001 3.13800 D87 -3.11343 0.00000 -0.00001 0.00003 0.00001 -3.11342 D88 0.01768 -0.00000 0.00000 -0.00001 -0.00001 0.01768 D89 3.14017 -0.00000 0.00002 -0.00006 -0.00004 3.14013 D90 0.00200 -0.00000 0.00000 -0.00003 -0.00002 0.00197 D91 0.00898 -0.00000 0.00000 -0.00003 -0.00002 0.00896 D92 -3.12920 -0.00000 -0.00001 0.00001 -0.00000 -3.12920 D93 3.13967 0.00000 -0.00002 0.00006 0.00004 3.13971 D94 0.00098 0.00000 -0.00000 0.00002 0.00002 0.00100 D95 -0.00535 0.00000 -0.00000 0.00002 0.00002 -0.00533 D96 3.13915 0.00000 0.00001 -0.00001 0.00000 3.13915 D97 -0.00015 -0.00000 -0.00000 -0.00000 -0.00001 -0.00016 D98 -3.13430 -0.00000 0.00001 -0.00003 -0.00002 -3.13432 D99 3.13852 0.00000 -0.00002 0.00003 0.00001 3.13853 D100 0.00437 0.00000 0.00000 0.00000 0.00000 0.00437 D101 -3.10104 0.00000 0.00000 0.00004 0.00004 -3.10100 D102 0.03014 0.00000 -0.00003 0.00006 0.00003 0.03017 D103 0.00018 0.00000 0.00006 -0.00006 0.00000 0.00018 D104 3.13136 -0.00000 0.00002 -0.00003 -0.00001 3.13135 D105 -0.03132 0.00000 0.00010 -0.00009 0.00001 -0.03130 D106 3.09901 -0.00000 -0.00003 -0.00002 -0.00004 3.09897 D107 -3.13159 0.00000 0.00004 0.00001 0.00005 -3.13154 D108 -0.00126 -0.00000 -0.00008 0.00008 -0.00001 -0.00127 D109 3.14047 -0.00000 -0.00002 0.00001 -0.00001 3.14046 D110 0.00113 0.00000 0.00001 -0.00000 0.00001 0.00114 D111 0.00939 -0.00000 0.00001 -0.00001 -0.00000 0.00939 D112 -3.12995 0.00000 0.00004 -0.00002 0.00001 -3.12993 D113 -3.14070 0.00000 -0.00002 0.00003 0.00001 -3.14069 D114 -0.00049 0.00000 0.00002 -0.00001 0.00000 -0.00049 D115 -0.00137 -0.00000 -0.00005 0.00004 -0.00001 -0.00137 D116 3.13884 -0.00000 -0.00001 -0.00000 -0.00002 3.13882 D117 0.00029 0.00000 0.00002 -0.00002 0.00000 0.00030 D118 3.14138 -0.00000 0.00002 -0.00003 -0.00001 3.14137 D119 -3.13989 0.00000 -0.00001 0.00002 0.00001 -3.13988 D120 0.00119 -0.00000 -0.00002 0.00001 -0.00001 0.00119 D121 3.13154 -0.00000 -0.00008 0.00003 -0.00005 3.13149 D122 0.00103 0.00000 0.00004 -0.00004 0.00000 0.00103 D123 -0.00956 -0.00000 -0.00007 0.00004 -0.00003 -0.00959 D124 -3.14007 0.00000 0.00005 -0.00003 0.00002 -3.14005 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001983 0.000006 NO RMS Displacement 0.000277 0.000004 NO Predicted change in Energy=-3.674003D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996130 7.974804 6.694008 2 9 0 -2.037996 10.787717 2.824801 3 9 0 2.440897 9.512237 0.035138 4 8 0 1.047926 8.396602 4.481082 5 7 0 1.088099 11.138937 5.108167 6 7 0 2.083716 10.848512 5.970664 7 7 0 2.747556 12.428359 4.491290 8 7 0 -0.526370 7.362186 6.472332 9 7 0 3.815137 4.285625 11.925336 10 6 0 3.051891 11.648949 5.561020 11 6 0 1.503342 12.072476 4.231420 12 6 0 -0.147910 10.399986 5.135593 13 6 0 -0.088683 9.166134 4.191918 14 6 0 -1.387609 8.313278 4.362838 15 6 0 -1.368613 7.090205 3.438917 16 6 0 -1.515897 7.867230 5.790973 17 6 0 -2.201107 7.294924 8.054207 18 6 0 -0.886123 7.039124 7.760526 19 6 0 3.019302 4.756799 11.220401 20 6 0 0.115029 6.461048 8.663623 21 6 0 -0.087620 6.430497 10.051197 22 6 0 0.859650 5.870086 10.893306 23 6 0 2.038725 5.334236 10.354998 24 6 0 2.256963 5.368655 8.970911 25 6 0 1.300578 5.928234 8.137172 26 6 0 0.048442 9.649336 2.757075 27 6 0 1.189582 9.340139 2.017449 28 6 0 1.330595 9.824540 0.724670 29 6 0 0.366511 10.621186 0.122450 30 6 0 -0.777267 10.936683 0.850086 31 6 0 -0.915496 10.450097 2.140824 32 1 0 4.011805 11.675263 6.058240 33 1 0 0.873278 12.455691 3.441352 34 1 0 0.878886 7.970367 5.343544 35 1 0 -2.246652 8.943139 4.115945 36 1 0 -2.738829 7.100892 8.971589 37 1 0 -0.984520 6.866075 10.480744 38 1 0 0.700446 5.851480 11.966595 39 1 0 3.171798 4.954875 8.559054 40 1 0 1.461441 5.951330 7.064701 41 1 0 1.965199 8.729539 2.462884 42 1 0 0.512695 10.983620 -0.889352 43 1 0 -1.563487 11.555447 0.430348 44 1 0 -0.969423 11.061081 4.855903 45 1 0 -0.294896 10.072878 6.166342 46 1 0 -0.483652 6.483228 3.642186 47 1 0 -2.259784 6.476290 3.593619 48 1 0 -1.340780 7.402999 2.391870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878653 0.000000 3 F 8.733013 5.428586 0.000000 4 O 4.629184 4.240709 4.790765 0.000000 5 N 5.404401 3.887105 5.496530 2.813405 0.000000 6 N 5.881008 5.185428 6.094562 3.050177 1.348889 7 N 7.594474 5.326387 5.334332 4.375375 2.190193 8 N 2.554242 5.227213 7.407082 2.741077 4.327968 9 N 9.347202 12.623633 13.060736 8.942847 10.043825 10 C 7.166698 5.842565 5.956025 3.969875 2.078862 11 C 6.565097 4.021226 5.004260 3.712383 1.346331 12 C 4.052471 3.010402 5.788321 2.423212 1.440319 13 C 4.016587 2.880687 4.878256 1.402739 2.473111 14 C 2.852412 2.985198 5.901182 2.439827 3.830012 15 C 3.745256 3.807467 5.653699 2.938102 5.021360 16 C 1.737278 4.195236 7.175786 2.927326 4.236872 17 C 1.715937 6.290699 9.527337 4.953497 5.854439 18 C 2.542653 6.303978 8.767381 4.042035 5.266975 19 C 8.187136 11.508011 12.167944 7.909039 9.045476 20 C 3.981224 7.579408 9.442996 4.702161 5.955735 21 C 4.702662 8.660839 10.780165 6.015082 6.927139 22 C 6.077086 9.883330 11.561377 6.894589 7.828206 23 C 6.762042 10.152043 11.140779 6.697960 7.882099 24 C 6.290570 9.251354 9.851453 5.548765 7.041532 25 C 4.973215 7.936115 8.932433 4.418559 6.030874 26 C 5.250992 2.377756 3.626510 2.353829 2.971099 27 C 6.422969 3.628299 2.350524 2.641934 3.577500 28 C 7.600991 4.084809 1.343785 4.028590 4.582738 29 C 7.841943 3.621062 2.353820 4.940726 5.064201 30 C 6.917189 2.347580 3.612445 4.792439 4.653144 31 C 5.584586 1.357137 4.071715 3.680852 3.646096 32 H 7.950393 6.916861 6.589704 4.692720 3.120632 33 H 6.755030 3.411420 4.766932 4.193775 2.135009 34 H 4.103598 4.773859 5.744251 0.976776 3.184181 35 H 2.854084 2.261207 6.240992 3.359505 4.114194 36 H 2.453018 7.201864 10.606804 6.015233 6.773271 37 H 4.428907 8.666172 11.306915 6.516847 7.170612 38 H 6.780365 10.744203 12.601190 7.913993 8.668651 39 H 7.116298 9.697714 9.693344 5.743359 7.381940 40 H 4.909358 7.322121 7.940665 3.581262 5.556858 41 H 6.564055 4.515823 2.594775 2.241731 3.684023 42 H 8.881001 4.509916 2.595691 5.985040 6.027060 43 H 7.355740 2.558901 4.512869 5.762485 5.393179 44 H 4.124473 2.311266 6.104832 3.362980 2.074390 45 H 3.460782 3.836051 6.737250 2.730050 2.041786 46 H 4.225040 4.648949 5.544247 2.590459 5.127877 47 H 3.521386 4.385051 6.631453 3.926338 5.936535 48 H 4.644948 3.482794 4.929924 3.325352 5.218712 6 7 8 9 10 6 N 0.000000 7 N 2.263879 0.000000 8 N 4.383913 6.348955 0.000000 9 N 9.029254 11.077405 7.619001 0.000000 10 C 1.321314 1.358095 5.657807 9.762459 0.000000 11 C 2.204517 1.319945 5.597165 11.188199 2.084519 12 C 2.424598 3.593486 3.340409 9.959507 3.461159 13 C 3.273171 4.333126 2.940423 9.943085 4.231078 14 C 4.589402 5.835236 2.469063 10.024068 5.680802 15 C 5.696770 6.822479 3.159897 10.332292 6.695247 16 C 4.677343 6.377311 1.303259 8.881342 5.934557 17 C 5.943807 7.970934 2.304690 7.761231 7.264124 18 C 5.151212 7.275670 1.375949 6.857788 6.449517 19 C 8.095926 10.208213 6.473329 1.162881 8.918037 20 C 5.511588 7.742568 2.454629 5.390922 6.720538 21 C 6.394083 8.655930 3.724087 4.831603 7.566403 22 C 7.107423 9.357400 4.867487 3.508633 8.162993 23 C 7.044973 9.231040 5.076159 2.592525 7.992768 24 C 6.249825 8.375386 4.238396 3.511338 7.190365 25 C 5.432880 7.591957 2.857560 4.834394 6.513849 26 C 3.988423 4.244488 4.400522 11.270066 4.569602 27 C 4.324647 4.252560 5.167472 11.428381 4.621222 28 C 5.397792 4.793232 6.522815 12.739994 5.448083 29 C 6.099351 5.293582 7.193005 13.832588 6.151879 30 C 5.866287 5.282787 6.667055 13.710869 6.112502 31 C 4.880746 4.780811 5.333721 12.494650 5.373560 32 H 2.099694 2.149608 6.274484 9.437598 1.081367 33 H 3.231967 2.148496 6.090128 12.140120 3.144867 34 H 3.182548 4.908355 1.902312 8.094374 4.277992 35 H 5.081586 6.101619 3.318334 10.928143 6.122435 36 H 6.804935 8.863148 3.348064 7.720416 8.114754 37 H 6.753865 8.985597 4.064898 5.637578 7.960664 38 H 7.926850 10.164949 5.828742 3.486389 8.953844 39 H 6.528295 8.519369 4.881189 3.491939 7.335749 40 H 5.056336 7.087202 2.508547 5.651569 6.103560 41 H 4.099831 4.290429 4.914595 10.616432 4.393439 42 H 7.038905 6.002765 8.269754 14.831908 6.964014 43 H 6.670604 5.986511 7.427289 14.625822 6.901758 44 H 3.257228 3.977225 4.060907 10.898427 4.124772 45 H 2.509520 4.196499 2.737711 9.140606 3.748519 46 H 5.573947 6.819549 2.963800 9.587472 6.547263 47 H 6.605502 7.829839 3.475128 10.541403 7.670786 48 H 6.033779 6.810014 4.161141 11.277787 6.882380 11 12 13 14 15 11 C 0.000000 12 C 2.518211 0.000000 13 C 3.314050 1.554484 0.000000 14 C 4.744095 2.547225 1.563262 0.000000 15 C 5.805102 3.914521 2.552394 1.532938 0.000000 16 C 5.406672 2.952247 2.506206 1.501661 2.481457 17 C 7.152737 4.730258 4.783413 3.914720 4.694237 18 C 6.595360 4.327889 4.230254 3.663228 4.348760 19 C 10.230500 8.882662 8.860100 8.893569 9.233097 20 C 7.284227 5.294466 5.230214 4.917868 5.467595 21 C 8.260320 6.318516 6.466441 6.131253 6.767452 22 C 9.124950 7.395028 7.528073 7.325734 7.875390 23 C 9.120786 7.595090 7.562597 7.518008 7.907311 24 C 8.244509 6.768114 6.539241 6.571760 6.834580 25 C 7.283386 5.577110 5.289525 5.211562 5.527057 26 C 3.187794 2.501874 1.520217 2.534911 3.003682 27 C 3.530690 3.554572 2.528350 3.632796 3.691495 28 C 4.168975 4.687574 3.803900 4.786315 4.704195 29 C 4.503583 5.044320 4.345681 5.136562 5.145623 30 C 4.233748 4.364597 3.844064 4.426534 4.674091 31 C 3.585175 3.091980 2.557179 3.118691 3.630322 32 H 3.128489 4.447566 5.156829 6.582629 7.538734 33 H 1.080760 2.852929 3.508547 4.808361 5.815026 34 H 4.295819 2.645865 1.921534 2.493265 3.074662 35 H 4.885544 2.750782 2.170790 1.093452 2.159325 36 H 8.073528 5.684342 5.842410 4.953409 5.699830 37 H 8.505887 6.462126 6.755896 6.299654 7.055855 38 H 9.958834 8.250528 8.488537 8.260601 8.862096 39 H 8.495435 7.238079 6.887476 7.048070 7.168736 40 H 6.745196 5.109013 4.581565 4.582134 4.738413 41 H 3.810021 3.794601 2.720038 3.876135 3.841141 42 H 5.328160 6.089088 5.429937 6.190912 6.118163 43 H 4.911304 5.047601 4.693961 5.099713 5.387750 44 H 2.743622 1.090943 2.192579 2.822838 4.234980 45 H 3.313001 1.091352 2.182443 2.746423 4.181872 46 H 5.961126 4.205232 2.766982 2.164615 1.092198 47 H 6.773862 4.715197 3.508120 2.174146 1.093165 48 H 5.768621 4.234723 2.813639 2.171524 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.432957 0.000000 18 C 2.227446 1.371446 0.000000 19 C 7.727968 6.612074 5.694918 0.000000 20 C 3.590179 2.535985 1.466991 4.228046 0.000000 21 C 4.717381 3.033484 2.501041 3.717696 1.402626 22 C 5.972070 4.411222 3.772093 2.451631 2.423878 23 C 6.315198 5.207121 4.265286 1.429645 2.798403 24 C 5.530764 4.942190 3.759586 2.452700 2.423969 25 C 4.146913 3.759856 2.481451 3.719217 1.402344 26 C 3.850662 6.217985 5.720240 10.217182 6.712446 27 C 4.871197 7.219565 6.525807 10.442663 7.322258 28 C 6.131965 8.520211 7.885154 11.776845 8.707333 29 C 6.577225 8.976049 8.528802 12.829374 9.503770 30 C 5.863402 8.196896 7.934545 12.654972 9.048694 31 C 4.511682 6.824662 6.573937 11.416435 7.715012 32 H 6.717740 7.859486 6.955664 8.688965 7.011485 33 H 5.681800 7.573889 7.147724 11.153115 7.986414 34 H 2.438404 4.158158 3.134370 7.031774 3.726184 35 H 2.120684 4.269496 4.331198 9.784120 5.693829 36 H 3.492729 1.080917 2.214273 6.611202 2.940875 37 H 4.824792 2.748103 2.727492 4.585491 2.162170 38 H 6.863944 5.080287 4.649593 2.670622 3.409385 39 H 6.174024 5.882075 4.631249 2.673061 3.409301 40 H 3.762659 4.024751 2.679277 4.596049 2.151555 41 H 4.892625 7.118927 6.249204 9.674083 6.856993 42 H 7.645510 10.047809 9.609169 13.845667 10.576915 43 H 6.507035 8.756817 8.636406 13.551709 9.826350 44 H 3.372488 5.092164 4.961846 9.806158 6.069191 45 H 2.548848 3.861956 3.477734 8.049106 4.410189 46 H 2.756497 4.803585 4.175132 8.525290 5.057049 47 H 2.704893 4.535466 4.423442 9.433620 5.598652 48 H 3.435124 5.728342 5.400146 10.195864 6.507037 21 22 23 24 25 21 C 0.000000 22 C 1.385832 0.000000 23 C 2.411519 1.402543 0.000000 24 C 2.791343 2.428893 1.401610 0.000000 25 C 2.417200 2.791787 2.411732 1.386694 0.000000 26 C 7.973936 9.007721 8.961571 7.862159 6.660321 27 C 8.639350 9.535773 9.288866 8.078528 7.007454 28 C 10.025715 10.920652 10.649296 9.418786 8.374203 29 C 10.786479 11.782507 11.638436 10.462224 9.334454 30 C 10.268484 11.367329 11.386860 10.303265 9.083150 31 C 8.911597 10.036613 10.117911 9.084912 7.830352 32 H 7.762510 8.186209 7.909729 7.164944 6.685884 33 H 8.995351 9.944949 9.993593 9.094871 8.052391 34 H 5.046516 5.933920 5.780060 4.671808 3.486042 35 H 6.797205 8.063832 8.385369 7.525302 6.151646 36 H 2.940049 4.261095 5.278249 5.287587 4.288145 37 H 1.085665 2.136157 3.391512 3.876735 3.404930 38 H 2.150595 1.085191 2.157724 3.410277 3.876923 39 H 3.876565 3.410627 2.157125 1.085248 2.151018 40 H 3.398286 3.876463 3.397075 2.146159 1.084713 41 H 8.190369 8.970548 8.591796 7.330421 6.362905 42 H 11.865367 12.849111 12.675951 11.480204 10.375732 43 H 11.000183 12.151890 12.254717 11.216659 9.963108 44 H 7.015053 8.169589 8.490334 7.729590 6.501211 45 H 5.329352 6.429668 6.741317 6.042126 4.858783 46 H 6.421451 7.399942 7.262535 6.094960 4.867893 47 H 6.813274 7.961393 8.093065 7.109368 5.798311 48 H 7.821857 8.914378 8.894506 7.769561 6.493088 26 27 28 29 30 26 C 0.000000 27 C 1.394578 0.000000 28 C 2.409415 1.387734 0.000000 29 C 2.826112 2.430956 1.388083 0.000000 30 C 2.444517 2.789298 2.386561 1.391840 0.000000 31 C 1.396481 2.382977 2.727955 2.397216 1.386318 32 H 5.541689 5.453966 6.249883 7.045059 7.113760 33 H 3.004033 3.440089 3.809522 3.825876 3.427294 34 H 3.193493 3.610501 4.997599 5.877856 5.633208 35 H 2.759112 4.045862 5.007426 5.058900 4.098677 36 H 7.272113 8.294980 9.591149 10.017128 9.193467 37 H 8.274576 9.081578 10.454341 11.100468 10.457647 38 H 9.983190 10.554407 11.939982 12.772837 12.313395 39 H 8.090505 8.121103 9.406446 10.542912 10.526411 40 H 5.850424 6.085449 7.430671 8.438085 8.275687 41 H 2.146283 1.082972 2.150148 3.407604 3.872173 42 H 3.910534 3.407154 2.148836 1.084653 2.166068 43 H 3.412512 3.873741 3.385023 2.166227 1.084985 44 H 2.726564 3.959768 4.887351 4.937996 4.012352 45 H 3.452588 4.466978 5.684688 6.104648 5.407534 46 H 3.330283 3.688011 4.792468 5.498547 5.264531 47 H 4.011974 4.752270 5.686164 6.010541 5.442420 48 H 2.666335 3.208650 3.972362 4.292067 3.896353 31 32 33 34 35 31 C 0.000000 32 H 6.412915 0.000000 33 H 2.985547 4.160232 0.000000 34 H 4.430156 4.904307 4.872012 0.000000 35 H 2.818511 7.099669 4.746268 3.496037 0.000000 36 H 7.823111 8.659303 8.503218 5.196783 5.216645 37 H 9.077678 8.224967 9.178685 5.575174 6.813063 38 H 10.968333 8.932536 10.785419 6.956028 8.937362 39 H 9.386006 7.219646 9.366767 4.968918 8.062696 40 H 7.080487 6.346710 7.468689 2.716296 5.603217 41 H 3.370823 5.078629 4.004236 3.170902 4.529672 42 H 3.392100 7.809685 4.588247 6.932733 6.068819 43 H 2.137152 7.922841 3.976733 6.554196 4.568862 44 H 2.783498 5.160956 2.709509 3.634082 2.581575 45 H 4.090505 4.596411 3.803683 2.544663 3.047916 46 H 4.263405 7.280362 6.127961 2.638695 3.063295 47 H 4.439467 8.510964 6.752222 3.891754 2.521575 48 H 3.086859 7.768183 5.615439 3.736469 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326002 0.000000 38 H 4.728605 2.465009 0.000000 39 H 6.301673 4.961911 4.303814 0.000000 40 H 4.753944 4.299864 4.961617 2.480188 0.000000 41 H 8.194120 8.744107 10.010162 7.270987 5.398976 42 H 11.085402 12.185028 13.843753 11.519070 9.459970 43 H 9.704498 11.105668 13.066967 11.492012 9.196247 44 H 5.979362 7.016918 8.971641 8.255228 6.074327 45 H 4.761819 5.419707 7.242502 6.628498 4.569346 46 H 5.819782 6.867554 8.431902 6.314568 3.972394 47 H 5.435271 7.015034 8.902812 7.514807 5.115810 48 H 6.733388 8.114498 9.912072 8.024389 5.638717 41 42 43 44 45 41 H 0.000000 42 H 4.292801 0.000000 43 H 4.956671 2.525694 0.000000 44 H 4.446868 5.933855 4.492532 0.000000 45 H 4.541826 7.159921 6.058792 1.774481 0.000000 46 H 3.526122 6.463828 6.099947 4.760863 4.392331 47 H 4.919977 6.935395 6.024032 4.927342 4.838918 48 H 3.562899 5.198330 4.597825 4.426164 4.740123 46 47 48 46 H 0.000000 47 H 1.776809 0.000000 48 H 1.773115 1.774136 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334373 0.0738683 0.0661297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3680246136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3136476880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000264 0.000040 -0.000013 Rot= 1.000000 -0.000001 -0.000004 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3086 752. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352308 A.U. after 6 cycles NFock= 6 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 0.000004158 -0.000010913 -0.000003670 2 9 0.000002771 -0.000001982 -0.000002169 3 9 0.000004387 0.000003140 -0.000000228 4 8 0.000001826 0.000001366 -0.000000713 5 7 -0.000001549 0.000009178 0.000001413 6 7 0.000002621 -0.000001572 0.000002756 7 7 -0.000002810 0.000004887 0.000000840 8 7 0.000000267 -0.000005122 0.000000028 9 7 -0.000000542 0.000006938 -0.000001752 10 6 -0.000008363 -0.000000187 0.000004215 11 6 0.000000866 -0.000002307 0.000001790 12 6 -0.000004300 -0.000007138 -0.000002027 13 6 0.000005991 0.000009858 -0.000001225 14 6 -0.000001311 -0.000011063 0.000003657 15 6 0.000004163 0.000002835 0.000003202 16 6 -0.000003886 0.000004431 -0.000002653 17 6 -0.000002912 0.000002253 0.000000013 18 6 -0.000001047 -0.000003451 -0.000002361 19 6 0.000000173 -0.000009009 0.000006444 20 6 0.000002252 -0.000002499 0.000000502 21 6 -0.000001209 -0.000000026 -0.000002732 22 6 0.000002036 -0.000001690 -0.000001554 23 6 -0.000002169 0.000005734 -0.000001602 24 6 0.000000270 0.000002214 0.000000927 25 6 -0.000002544 -0.000000987 0.000000253 26 6 -0.000001735 -0.000000538 0.000000010 27 6 0.000004412 0.000001398 -0.000001719 28 6 -0.000001905 0.000001316 0.000004195 29 6 0.000004018 0.000002184 -0.000000964 30 6 0.000001575 -0.000000965 0.000000882 31 6 -0.000005105 -0.000000869 0.000002703 32 1 -0.000003233 0.000003998 0.000002391 33 1 -0.000001928 0.000001583 0.000000354 34 1 0.000000395 0.000000499 -0.000000638 35 1 0.000000144 0.000000298 -0.000003116 36 1 -0.000000285 -0.000003696 -0.000000875 37 1 -0.000002764 -0.000001436 -0.000001562 38 1 -0.000001892 -0.000001063 0.000000063 39 1 0.000001324 0.000001636 0.000000836 40 1 0.000001603 0.000000895 -0.000000771 41 1 0.000001032 0.000002263 0.000001072 42 1 0.000001413 0.000001632 0.000001018 43 1 0.000000451 -0.000000625 -0.000001028 44 1 -0.000003334 0.000001227 -0.000000680 45 1 -0.000000649 -0.000000340 0.000001024 46 1 0.000001780 0.000000078 -0.000001578 47 1 0.000002667 -0.000003142 -0.000002633 48 1 0.000002877 -0.000001216 -0.000002337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011063 RMS 0.000003173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009269 RMS 0.000001545 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.57D-08 DEPred=-3.67D-08 R= 6.98D-01 Trust test= 6.98D-01 RLast= 1.37D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00315 0.00339 0.00812 0.00989 Eigenvalues --- 0.01107 0.01179 0.01292 0.01625 0.01674 Eigenvalues --- 0.01803 0.01865 0.02042 0.02064 0.02093 Eigenvalues --- 0.02127 0.02135 0.02167 0.02170 0.02174 Eigenvalues --- 0.02185 0.02199 0.02204 0.02206 0.02217 Eigenvalues --- 0.02228 0.02234 0.02242 0.02246 0.02255 Eigenvalues --- 0.02354 0.02418 0.02512 0.02513 0.03068 Eigenvalues --- 0.03228 0.04507 0.04678 0.05047 0.05347 Eigenvalues --- 0.05529 0.05594 0.05651 0.05887 0.06107 Eigenvalues --- 0.07069 0.08269 0.08428 0.09503 0.12532 Eigenvalues --- 0.14800 0.15757 0.15962 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16015 0.16028 0.16087 0.16429 0.17855 Eigenvalues --- 0.19138 0.19797 0.21205 0.22036 0.22401 Eigenvalues --- 0.22487 0.22949 0.23275 0.23502 0.23790 Eigenvalues --- 0.24078 0.24429 0.24648 0.24858 0.24961 Eigenvalues --- 0.25000 0.25015 0.25211 0.25672 0.25890 Eigenvalues --- 0.26516 0.28174 0.29042 0.30072 0.30662 Eigenvalues --- 0.30902 0.32489 0.33259 0.34436 0.34485 Eigenvalues --- 0.34492 0.34581 0.34727 0.34969 0.35288 Eigenvalues --- 0.35360 0.35368 0.35391 0.35428 0.35435 Eigenvalues --- 0.35643 0.35885 0.35900 0.35979 0.36235 Eigenvalues --- 0.39577 0.40963 0.41404 0.41607 0.42319 Eigenvalues --- 0.42922 0.43501 0.45366 0.46147 0.46328 Eigenvalues --- 0.46549 0.46818 0.46855 0.47059 0.47451 Eigenvalues --- 0.47778 0.47840 0.48340 0.50641 0.50863 Eigenvalues --- 0.52395 0.53347 0.54070 0.56122 0.59424 Eigenvalues --- 0.64012 0.64266 1.26123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.01664918D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03613 -0.15063 0.14322 -0.02872 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023882 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28298 -0.00000 0.00000 -0.00001 -0.00001 3.28297 R2 3.24265 -0.00000 -0.00000 -0.00001 -0.00001 3.24264 R3 2.56462 -0.00000 0.00000 -0.00001 -0.00001 2.56461 R4 2.53938 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00001 -0.00000 2.65079 R6 1.84584 -0.00000 -0.00001 0.00002 0.00000 1.84584 R7 2.54903 0.00000 0.00000 0.00001 0.00001 2.54904 R8 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R9 2.72181 0.00000 0.00000 0.00001 0.00001 2.72182 R10 2.49692 -0.00000 0.00000 -0.00001 -0.00000 2.49692 R11 2.56643 0.00000 -0.00000 0.00001 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 0.00000 2.49433 R13 2.46280 0.00000 -0.00000 0.00000 0.00000 2.46280 R14 2.60017 -0.00000 -0.00000 0.00000 -0.00000 2.60017 R15 2.19753 -0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93755 -0.00000 0.00000 -0.00001 -0.00001 2.93754 R19 2.06158 0.00000 0.00000 0.00000 0.00001 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95414 0.00001 -0.00000 0.00003 0.00003 2.95416 R22 2.87279 -0.00000 0.00001 -0.00001 -0.00000 2.87279 R23 2.89683 -0.00000 0.00001 -0.00002 -0.00002 2.89682 R24 2.83773 -0.00000 -0.00000 -0.00001 -0.00001 2.83772 R25 2.06632 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 -0.00000 -0.00001 -0.00001 2.77220 R32 2.70164 0.00000 0.00000 0.00001 0.00001 2.70165 R33 2.65058 -0.00000 -0.00000 -0.00001 -0.00001 2.65057 R34 2.65005 -0.00000 -0.00000 -0.00001 -0.00001 2.65004 R35 2.61884 0.00000 -0.00000 0.00000 0.00000 2.61884 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05071 0.00000 0.00000 -0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 -0.00000 0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R42 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R43 2.63537 0.00000 0.00000 0.00001 0.00001 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62244 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62310 -0.00000 -0.00000 0.00000 -0.00000 2.62310 R48 2.63020 0.00000 0.00000 -0.00000 0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.61976 0.00000 -0.00000 0.00000 0.00000 2.61976 R51 2.05032 0.00000 0.00000 -0.00000 0.00000 2.05032 A1 1.56353 0.00000 0.00000 0.00001 0.00001 1.56354 A2 1.85582 -0.00000 0.00002 -0.00003 -0.00001 1.85581 A3 1.91563 0.00000 -0.00000 -0.00000 -0.00001 1.91562 A4 2.10687 -0.00000 0.00000 -0.00001 -0.00001 2.10686 A5 2.25598 0.00000 0.00000 0.00001 0.00001 2.25600 A6 1.78459 -0.00000 0.00000 -0.00000 0.00000 1.78459 A7 1.78398 -0.00000 0.00000 -0.00000 0.00000 1.78398 A8 1.96269 -0.00000 -0.00000 -0.00000 -0.00000 1.96268 A9 2.01270 0.00000 -0.00000 0.00000 -0.00000 2.01270 A10 2.12073 -0.00000 0.00000 0.00001 0.00001 2.12074 A11 2.14973 -0.00000 0.00000 -0.00001 -0.00001 2.14973 A12 1.92780 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00001 -0.00001 -0.00000 2.14374 A14 2.21162 -0.00000 -0.00001 0.00001 -0.00000 2.21162 A15 1.94225 0.00000 -0.00000 0.00001 0.00001 1.94225 A16 1.90756 -0.00000 0.00001 0.00001 0.00001 1.90757 A17 1.86224 -0.00000 -0.00000 -0.00002 -0.00002 1.86222 A18 1.93269 0.00000 0.00000 0.00000 0.00001 1.93270 A19 1.91833 0.00000 -0.00000 0.00000 0.00000 1.91833 A20 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A21 1.91896 -0.00000 -0.00001 0.00001 0.00001 1.91896 A22 1.92990 0.00000 0.00002 -0.00004 -0.00002 1.92988 A23 1.87114 -0.00000 -0.00000 0.00001 0.00001 1.87115 A24 1.91240 0.00000 0.00001 -0.00000 0.00000 1.91241 A25 1.90088 0.00000 -0.00000 0.00001 0.00001 1.90089 A26 1.93002 -0.00000 -0.00001 0.00000 -0.00000 1.93002 A27 1.93809 -0.00000 0.00001 -0.00002 -0.00001 1.93808 A28 1.91455 0.00001 0.00004 -0.00004 -0.00000 1.91454 A29 1.89002 -0.00000 -0.00002 0.00000 -0.00001 1.89001 A30 1.91481 -0.00000 -0.00002 0.00003 0.00001 1.91482 A31 1.91053 0.00000 -0.00001 0.00001 0.00001 1.91054 A32 1.89518 -0.00000 -0.00000 0.00001 0.00001 1.89519 A33 1.91907 0.00000 -0.00000 0.00001 0.00000 1.91907 A34 1.93123 0.00000 -0.00000 0.00001 0.00001 1.93124 A35 1.92764 0.00000 0.00001 -0.00001 -0.00000 1.92764 A36 1.89874 -0.00000 -0.00001 0.00000 -0.00000 1.89874 A37 1.89300 -0.00000 -0.00000 -0.00000 -0.00000 1.89300 A38 1.89337 -0.00000 0.00000 -0.00001 -0.00000 1.89337 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98140 A40 2.15166 0.00000 -0.00001 0.00001 0.00001 2.15167 A41 2.15012 0.00000 0.00001 -0.00001 -0.00000 2.15012 A42 1.92666 -0.00000 -0.00000 -0.00001 -0.00001 1.92665 A43 2.10993 0.00000 0.00000 0.00001 0.00001 2.10994 A44 2.24625 0.00000 0.00000 -0.00001 -0.00000 2.24624 A45 1.99038 0.00000 0.00000 0.00001 0.00001 1.99039 A46 2.08339 -0.00000 -0.00000 -0.00000 -0.00001 2.08338 A47 2.20934 -0.00000 -0.00000 -0.00000 -0.00000 2.20934 A48 2.11646 -0.00000 -0.00000 -0.00001 -0.00001 2.11646 A49 2.08928 0.00000 -0.00000 -0.00000 -0.00000 2.08928 A50 2.07744 0.00000 0.00000 0.00001 0.00001 2.07745 A51 2.10736 -0.00000 -0.00000 -0.00000 -0.00000 2.10736 A52 2.09674 -0.00000 -0.00000 -0.00000 -0.00000 2.09673 A53 2.07889 0.00000 0.00000 0.00001 0.00001 2.07890 A54 2.08967 -0.00000 0.00000 -0.00000 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Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001446 0.000006 NO RMS Displacement 0.000239 0.000004 NO Predicted change in Energy=-3.805337D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996137 7.974724 6.693944 2 9 0 -2.038097 10.787659 2.824746 3 9 0 2.440859 9.512393 0.035082 4 8 0 1.047887 8.396632 4.481020 5 7 0 1.088066 11.138829 5.108327 6 7 0 2.083502 10.848293 5.971002 7 7 0 2.747771 12.428088 4.491770 8 7 0 -0.526383 7.362115 6.472245 9 7 0 3.815310 4.285933 11.925284 10 6 0 3.051811 11.648683 5.561589 11 6 0 1.503584 12.072302 4.231639 12 6 0 -0.148016 10.399979 5.135525 13 6 0 -0.088736 9.166137 4.191846 14 6 0 -1.387635 8.313212 4.362764 15 6 0 -1.368559 7.090145 3.438850 16 6 0 -1.515913 7.867172 5.790898 17 6 0 -2.201066 7.295014 8.054195 18 6 0 -0.886108 7.039135 7.760467 19 6 0 3.019376 4.756941 11.220351 20 6 0 0.115060 6.461093 8.663563 21 6 0 -0.087462 6.430810 10.051158 22 6 0 0.859825 5.870431 10.893272 23 6 0 2.038782 5.334350 10.354943 24 6 0 2.256893 5.368507 8.970828 25 6 0 1.300492 5.928051 8.137085 26 6 0 0.048370 9.649339 2.757003 27 6 0 1.189529 9.340196 2.017378 28 6 0 1.330536 9.824628 0.724612 29 6 0 0.366432 10.621260 0.122405 30 6 0 -0.777368 10.936689 0.850034 31 6 0 -0.915597 10.450068 2.140760 32 1 0 4.011625 11.674927 6.059005 33 1 0 0.873717 12.455562 3.441434 34 1 0 0.878835 7.970389 5.343478 35 1 0 -2.246699 8.943039 4.115851 36 1 0 -2.738753 7.101057 8.971614 37 1 0 -0.984270 6.866574 10.480710 38 1 0 0.700720 5.852028 11.966580 39 1 0 3.171639 4.954546 8.558954 40 1 0 1.461255 5.950948 7.064594 41 1 0 1.965165 8.729619 2.462810 42 1 0 0.512614 10.983730 -0.889385 43 1 0 -1.563603 11.555438 0.430299 44 1 0 -0.969436 11.061146 4.855719 45 1 0 -0.295181 10.072869 6.166249 46 1 0 -0.483569 6.483216 3.642127 47 1 0 -2.259698 6.476177 3.593532 48 1 0 -1.340727 7.402942 2.391803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878640 0.000000 3 F 8.733029 5.428589 0.000000 4 O 4.629165 4.240702 4.790790 0.000000 5 N 5.404300 3.887281 5.496650 2.813321 0.000000 6 N 5.880712 5.185574 6.094873 3.050111 1.348893 7 N 7.594373 5.326773 5.334561 4.375198 2.190194 8 N 2.554237 5.227224 7.407111 2.741081 4.327850 9 N 9.347188 12.623573 13.060701 8.942792 10.043453 10 C 7.166441 5.842844 5.956449 3.969782 2.078868 11 C 6.565103 4.021586 5.004270 3.712196 1.346331 12 C 4.052447 3.010382 5.788316 2.423213 1.440325 13 C 4.016583 2.880677 4.878262 1.402738 2.473118 14 C 2.852412 2.985212 5.901206 2.439818 3.830023 15 C 3.745281 3.807494 5.653723 2.938068 5.021355 16 C 1.737275 4.195233 7.175808 2.927316 4.236786 17 C 1.715933 6.290648 9.527351 4.953467 5.854182 18 C 2.542641 6.303955 8.767400 4.042018 5.266755 19 C 8.187118 11.507987 12.167960 7.909026 9.045181 20 C 3.981209 7.579382 9.443011 4.702142 5.955473 21 C 4.702654 8.660724 10.780090 6.014973 6.926680 22 C 6.077076 9.883228 11.561309 6.894493 7.827753 23 C 6.762019 10.152014 11.140792 6.697941 7.881804 24 C 6.290540 9.251404 9.851559 5.548839 7.041427 25 C 4.973183 7.936177 8.932547 4.418655 6.030813 26 C 5.250987 2.377753 3.626515 2.353836 2.971241 27 C 6.422973 3.628300 2.350527 2.641952 3.577617 28 C 7.600998 4.084811 1.343786 4.028606 4.582889 29 C 7.841948 3.621063 2.353818 4.940737 5.064391 30 C 6.917185 2.347581 3.612444 4.792443 4.653361 31 C 5.584573 1.357133 4.071721 3.680854 3.646301 32 H 7.950055 6.917139 6.590259 4.692653 3.120639 33 H 6.755183 3.411871 4.766699 4.193565 2.135009 34 H 4.103558 4.773836 5.744281 0.976778 3.184036 35 H 2.854094 2.261214 6.240997 3.359495 4.114263 36 H 2.453023 7.201801 10.606816 6.015197 6.772972 37 H 4.428905 8.665982 11.306769 6.516672 7.170024 38 H 6.780360 10.744054 12.601072 7.913857 8.668099 39 H 7.116263 9.697819 9.693524 5.743502 7.381969 40 H 4.909318 7.322264 7.940879 3.581494 5.557010 41 H 6.564060 4.515821 2.594780 2.241752 3.684068 42 H 8.881009 4.509916 2.595688 5.985052 6.027250 43 H 7.355740 2.558907 4.512864 5.762489 5.393409 44 H 4.124632 2.311208 6.104694 3.362979 2.074406 45 H 3.460613 3.835925 6.737303 2.730128 2.041774 46 H 4.225066 4.648967 5.544274 2.590418 5.127818 47 H 3.521440 4.385091 6.631471 3.926310 5.936536 48 H 4.644969 3.482825 4.929940 3.325316 5.218754 6 7 8 9 10 6 N 0.000000 7 N 2.263876 0.000000 8 N 4.383626 6.348736 0.000000 9 N 9.028687 11.076618 7.618979 0.000000 10 C 1.321312 1.358097 5.657510 9.761640 0.000000 11 C 2.204515 1.319945 5.597047 11.187662 2.084521 12 C 2.424598 3.593498 3.340449 9.959435 3.461167 13 C 3.273173 4.333134 2.940450 9.943039 4.231107 14 C 4.589319 5.835275 2.469058 10.024037 5.680777 15 C 5.696683 6.822496 3.159860 10.332264 6.695219 16 C 4.677104 6.377201 1.303259 8.881323 5.934350 17 C 5.943316 7.970590 2.304698 7.761230 7.263624 18 C 5.150772 7.275320 1.375949 6.857781 6.449047 19 C 8.095437 10.207550 6.473319 1.162880 8.917328 20 C 5.511095 7.742096 2.454621 5.390918 6.719957 21 C 6.393349 8.655212 3.724057 4.831612 7.565544 22 C 7.106704 9.356626 4.867462 3.508643 8.162098 23 C 7.044466 9.230417 5.076145 2.592528 7.992075 24 C 6.249566 8.375000 4.238398 3.511330 7.189952 25 C 5.432660 7.591668 2.857570 4.834389 6.513518 26 C 3.988613 4.244718 4.400540 11.270019 4.569872 27 C 4.324891 4.252742 5.167494 11.428338 4.621541 28 C 5.398097 4.793541 6.522837 12.739949 5.448515 29 C 6.099669 5.294030 7.193025 13.832537 6.152364 30 C 5.866575 5.283287 6.667070 13.710814 6.112962 31 C 4.880976 4.781221 5.333732 12.494597 5.373925 32 H 2.099697 2.149606 6.274124 9.436577 1.081367 33 H 3.231966 2.148497 6.090098 12.139667 3.144869 34 H 3.182347 4.908096 1.902301 8.094336 4.277761 35 H 5.081556 6.101771 3.318342 10.928121 6.122488 36 H 6.804381 8.862743 3.348071 7.720417 8.114173 37 H 6.752983 8.984764 4.064851 5.637595 7.959665 38 H 7.926014 10.164043 5.828710 3.486406 8.952806 39 H 6.528230 8.519125 4.881200 3.491924 7.335531 40 H 5.056394 7.087164 2.508581 5.651563 6.103529 41 H 4.100024 4.290435 4.914616 10.616393 4.393651 42 H 7.039243 6.003243 8.269776 14.831858 6.964535 43 H 6.670893 5.987071 7.427307 14.625768 6.902237 44 H 3.257237 3.977263 4.061069 10.898443 4.124788 45 H 2.509489 4.196486 2.737750 9.140637 3.748487 46 H 5.573814 6.819454 2.963758 9.587445 6.547159 47 H 6.605388 7.829868 3.475091 10.541394 7.670736 48 H 6.033776 6.810123 4.161109 11.277754 6.882459 11 12 13 14 15 11 C 0.000000 12 C 2.518224 0.000000 13 C 3.314040 1.554480 0.000000 14 C 4.744165 2.547237 1.563276 0.000000 15 C 5.805137 3.914516 2.552390 1.532930 0.000000 16 C 5.406641 2.952248 2.506215 1.501657 2.481454 17 C 7.152541 4.730165 4.783385 3.914723 4.694300 18 C 6.595152 4.327861 4.230248 3.663221 4.348763 19 C 10.230065 8.882644 8.860093 8.893554 9.233070 20 C 7.283928 5.294439 5.230205 4.917855 5.467583 21 C 8.259822 6.318340 6.466340 6.131208 6.767463 22 C 9.124417 7.394877 7.527985 7.325694 7.875393 23 C 9.120378 7.595065 7.562585 7.517989 7.907284 24 C 8.244287 6.768224 6.539315 6.571767 6.834525 25 C 7.283239 5.577246 5.289619 5.211575 5.526998 26 C 3.187938 2.501878 1.520216 2.534919 3.003677 27 C 3.530721 3.554575 2.528353 3.632810 3.691494 28 C 4.169080 4.687568 3.803900 4.786333 4.704210 29 C 4.503826 5.044303 4.345678 5.136583 5.145656 30 C 4.234102 4.364582 3.844057 4.426549 4.674117 31 C 3.585506 3.091974 2.557173 3.118698 3.630330 32 H 3.128489 4.447574 5.156866 6.582581 7.538688 33 H 1.080761 2.852946 3.508526 4.808496 5.815111 34 H 4.295601 2.645860 1.921527 2.493234 3.074609 35 H 4.885725 2.750796 2.170795 1.093453 2.159323 36 H 8.073293 5.684223 5.842374 4.953417 5.699915 37 H 8.505287 6.461833 6.755722 6.299581 7.055881 38 H 9.958198 8.250305 8.488406 8.260548 8.862112 39 H 8.495323 7.238281 6.887610 7.048093 7.168657 40 H 6.745250 5.109299 4.581768 4.582177 4.738316 41 H 3.809902 3.794607 2.720042 3.876144 3.841126 42 H 5.328405 6.089067 5.429933 6.190935 6.118205 43 H 4.911718 5.047586 4.693956 5.099733 5.387788 44 H 2.743673 1.090947 2.192582 2.822949 4.235052 45 H 3.313005 1.091353 2.182441 2.746345 4.181805 46 H 5.961056 4.205219 2.766975 2.164610 1.092196 47 H 6.773927 4.715207 3.508125 2.174146 1.093166 48 H 5.768711 4.234714 2.813627 2.171516 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432964 0.000000 18 C 2.227443 1.371446 0.000000 19 C 7.727959 6.612063 5.694911 0.000000 20 C 3.590172 2.535980 1.466988 4.228044 0.000000 21 C 4.717353 3.033486 2.501032 3.717700 1.402623 22 C 5.972046 4.411219 3.772085 2.451633 2.423873 23 C 6.315184 5.207107 4.265276 1.429649 2.798397 24 C 5.530763 4.942170 3.759578 2.452702 2.423964 25 C 4.146917 3.759836 2.481445 3.719219 1.402341 26 C 3.850665 6.217962 5.720233 10.217176 6.712436 27 C 4.871208 7.219561 6.525812 10.442666 7.322260 28 C 6.131978 8.520208 7.885159 11.776849 8.707335 29 C 6.577237 8.976038 8.528803 12.829371 9.503765 30 C 5.863405 8.196868 7.934535 12.654961 9.048681 31 C 4.511678 6.824625 6.573922 11.416422 7.714994 32 H 6.717481 7.858877 6.955094 8.688071 7.010777 33 H 5.681869 7.573844 7.147637 11.152765 7.986228 34 H 2.438372 4.158114 3.134341 7.031771 3.726162 35 H 2.120689 4.269499 4.331199 9.784114 5.693825 36 H 3.492739 1.080919 2.214273 6.611184 2.940867 37 H 4.824746 2.748114 2.727478 4.585499 2.162167 38 H 6.863914 5.080288 4.649584 2.670625 3.409381 39 H 6.174031 5.882052 4.631242 2.673063 3.409296 40 H 3.762678 4.024727 2.679273 4.596054 2.151555 41 H 4.892637 7.118930 6.249214 9.674092 6.856999 42 H 7.645524 10.047801 9.609172 13.845666 10.576913 43 H 6.507042 8.756789 8.636397 13.551697 9.826336 44 H 3.372635 5.092240 4.961964 9.806231 6.069291 45 H 2.548760 3.861764 3.477682 8.049182 4.410193 46 H 2.756499 4.803660 4.175141 8.525264 5.057041 47 H 2.704904 4.535576 4.423462 9.433598 5.598653 48 H 3.435120 5.728396 5.400147 10.195837 6.507025 21 22 23 24 25 21 C 0.000000 22 C 1.385833 0.000000 23 C 2.411519 1.402541 0.000000 24 C 2.791343 2.428892 1.401611 0.000000 25 C 2.417200 2.791788 2.411732 1.386694 0.000000 26 C 7.973837 9.007634 8.961560 7.862233 6.660410 27 C 8.639262 9.535695 9.288866 8.078617 7.007557 28 C 10.025626 10.920572 10.649295 9.418876 8.374304 29 C 10.786382 11.782419 11.638428 10.462306 9.334547 30 C 10.268379 11.367234 11.386844 10.303334 9.083230 31 C 8.911489 10.036517 10.117892 9.084976 7.830428 32 H 7.761479 8.185118 7.908862 7.164407 6.685450 33 H 8.994996 9.944549 9.993280 9.094709 8.052309 34 H 5.046413 5.933835 5.780048 4.671884 3.486141 35 H 6.797166 8.063799 8.385359 7.525318 6.151669 36 H 2.940067 4.261100 5.278229 5.287552 4.288110 37 H 1.085666 2.136164 3.391515 3.876736 3.404929 38 H 2.150595 1.085192 2.157724 3.410277 3.876924 39 H 3.876566 3.410626 2.157126 1.085248 2.151017 40 H 3.398287 3.876465 3.397076 2.146161 1.084715 41 H 8.190288 8.970476 8.591800 7.330517 6.363016 42 H 11.865271 12.849023 12.675945 11.480289 10.375827 43 H 11.000079 12.151795 12.254700 11.216726 9.963186 44 H 7.015018 8.169564 8.490409 7.729778 6.501431 45 H 5.329190 6.429563 6.741373 6.042332 4.859000 46 H 6.421473 7.399954 7.262510 6.094896 4.867825 47 H 6.813340 7.961442 8.093045 7.109278 5.798212 48 H 7.821856 8.914371 8.894479 7.769515 6.493043 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409417 1.387732 0.000000 29 C 2.826111 2.430954 1.388082 0.000000 30 C 2.444514 2.789295 2.386560 1.391840 0.000000 31 C 1.396480 2.382981 2.727960 2.397220 1.386319 32 H 5.541986 5.454351 6.250408 7.045628 7.114270 33 H 3.004086 3.439939 3.809412 3.825959 3.427596 34 H 3.193493 3.610519 4.997615 5.877864 5.633204 35 H 2.759106 4.045860 5.007425 5.058902 4.098675 36 H 7.272083 8.294971 9.591142 10.017111 9.193431 37 H 8.274405 9.081420 10.454179 11.100295 10.457465 38 H 9.983057 10.554282 11.939852 12.772698 12.313250 39 H 8.090644 8.121262 9.406608 10.543064 10.526545 40 H 5.850613 6.085657 7.430872 8.438272 8.275857 41 H 2.146285 1.082971 2.150147 3.407602 3.872170 42 H 3.910533 3.407152 2.148837 1.084653 2.166067 43 H 3.412510 3.873739 3.385020 2.166223 1.084985 44 H 2.726488 3.959669 4.887217 4.937845 4.012218 45 H 3.452588 4.467024 5.684715 6.104631 5.407479 46 H 3.330276 3.688008 4.792484 5.498578 5.264554 47 H 4.011972 4.752266 5.686177 6.010574 5.442449 48 H 2.666319 3.208635 3.972371 4.292101 3.896382 31 32 33 34 35 31 C 0.000000 32 H 6.413302 0.000000 33 H 2.985868 4.160233 0.000000 34 H 4.430147 4.904075 4.871814 0.000000 35 H 2.818502 7.099695 4.746541 3.496009 0.000000 36 H 7.823065 8.658590 8.503150 5.196735 5.216651 37 H 9.077495 8.223789 9.178252 5.575008 6.812992 38 H 10.968190 8.931275 10.784929 6.955908 8.937313 39 H 9.386132 7.219338 9.366680 4.969058 8.062730 40 H 7.080653 6.346615 7.468768 2.716541 5.603268 41 H 3.370824 5.078923 4.003951 3.170929 4.529668 42 H 3.392103 7.810311 4.588320 6.932743 6.068823 43 H 2.137155 7.923370 3.977146 6.554190 4.568866 44 H 2.783400 5.160968 2.709578 3.634115 2.581701 45 H 4.090447 4.596375 3.803704 2.544737 3.047797 46 H 4.263410 7.280243 6.127922 2.638641 3.063294 47 H 4.439478 8.510879 6.752368 3.891706 2.521587 48 H 3.086865 7.768262 5.615555 3.736421 2.482947 36 37 38 39 40 36 H 0.000000 37 H 2.326061 0.000000 38 H 4.728622 2.465016 0.000000 39 H 6.301629 4.961912 4.303815 0.000000 40 H 4.753898 4.299862 4.961619 2.480190 0.000000 41 H 8.194120 8.743960 10.010045 7.271157 5.399199 42 H 11.085389 12.184855 13.843611 11.519226 9.460158 43 H 9.704460 11.105487 13.066821 11.492142 9.196409 44 H 5.979413 7.016778 8.971548 8.255484 6.074662 45 H 4.761595 5.419387 7.242317 6.628809 4.569718 46 H 5.819881 6.867596 8.431930 6.314472 3.972270 47 H 5.435415 7.015151 8.902896 7.514665 5.115626 48 H 6.733464 8.114504 9.912073 8.024328 5.638650 41 42 43 44 45 41 H 0.000000 42 H 4.292800 0.000000 43 H 4.956668 2.525687 0.000000 44 H 4.446788 5.933691 4.492405 0.000000 45 H 4.541910 7.159900 6.058715 1.774486 0.000000 46 H 3.526105 6.463869 6.099979 4.760915 4.392299 47 H 4.919960 6.935437 6.024075 4.927458 4.838843 48 H 3.562869 5.198375 4.597868 4.426195 4.740055 46 47 48 46 H 0.000000 47 H 1.776807 0.000000 48 H 1.773112 1.774135 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334347 0.0738700 0.0661309 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3706839891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3163075623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000217 0.000031 -0.000067 Rot= 1.000000 -0.000002 0.000002 -0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 6 cycles NFock= 6 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 0.000002655 0.000001073 -0.000001770 2 9 0.000000016 -0.000003009 -0.000002402 3 9 0.000003843 0.000002631 0.000000559 4 8 0.000002174 0.000002875 0.000000171 5 7 0.000002228 0.000000315 -0.000004699 6 7 -0.000005206 0.000006717 0.000012120 7 7 -0.000004069 0.000007345 0.000003137 8 7 0.000000963 -0.000000703 0.000002189 9 7 -0.000002006 0.000000155 -0.000000003 10 6 -0.000005349 -0.000006363 -0.000005473 11 6 -0.000002335 0.000000569 0.000003130 12 6 -0.000002075 -0.000004057 0.000000193 13 6 0.000002121 0.000002226 -0.000000937 14 6 -0.000000599 -0.000004486 0.000001021 15 6 0.000002414 0.000000739 -0.000000942 16 6 -0.000006428 -0.000004082 -0.000003862 17 6 -0.000002679 -0.000006894 -0.000003579 18 6 0.000000844 0.000001336 -0.000001488 19 6 0.000003103 0.000004017 0.000002972 20 6 0.000001043 -0.000001585 0.000000763 21 6 -0.000000910 -0.000000471 -0.000000600 22 6 -0.000000001 -0.000001573 -0.000000712 23 6 -0.000002492 -0.000000387 -0.000000389 24 6 0.000000203 0.000000885 0.000000661 25 6 0.000000158 -0.000000647 -0.000000478 26 6 0.000001612 0.000000309 0.000000869 27 6 0.000002362 0.000001044 0.000000481 28 6 -0.000000272 0.000002489 0.000002870 29 6 0.000002044 0.000000958 -0.000000876 30 6 0.000001086 -0.000000485 0.000000477 31 6 -0.000000731 0.000002449 0.000001324 32 1 -0.000003504 0.000003259 0.000002676 33 1 -0.000001898 0.000001290 0.000000708 34 1 0.000002920 -0.000000388 -0.000000875 35 1 0.000000010 -0.000000949 -0.000001872 36 1 -0.000000316 -0.000004601 -0.000002356 37 1 -0.000001857 -0.000001762 -0.000001596 38 1 -0.000001719 -0.000001154 -0.000000163 39 1 0.000001331 0.000001604 0.000001034 40 1 0.000001296 0.000001206 -0.000000110 41 1 0.000001557 0.000001860 0.000001447 42 1 0.000001536 0.000001568 0.000000870 43 1 0.000000246 -0.000000527 -0.000000636 44 1 -0.000000692 -0.000000274 0.000000793 45 1 -0.000001313 0.000000065 0.000000610 46 1 0.000002723 -0.000000506 -0.000001133 47 1 0.000003031 -0.000002357 -0.000002259 48 1 0.000002933 -0.000001722 -0.000001862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012120 RMS 0.000002595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005627 RMS 0.000001287 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.77D-09 DEPred=-3.81D-09 R= 4.66D-01 Trust test= 4.66D-01 RLast= 7.79D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00326 0.00353 0.00698 0.00905 Eigenvalues --- 0.01018 0.01190 0.01291 0.01625 0.01677 Eigenvalues --- 0.01803 0.01872 0.02042 0.02064 0.02082 Eigenvalues --- 0.02126 0.02135 0.02165 0.02170 0.02174 Eigenvalues --- 0.02185 0.02198 0.02204 0.02206 0.02217 Eigenvalues --- 0.02228 0.02231 0.02243 0.02246 0.02336 Eigenvalues --- 0.02397 0.02484 0.02512 0.02854 0.03204 Eigenvalues --- 0.04393 0.04570 0.04956 0.05150 0.05406 Eigenvalues --- 0.05549 0.05611 0.05652 0.05897 0.06146 Eigenvalues --- 0.07248 0.08282 0.08671 0.09523 0.12520 Eigenvalues --- 0.14959 0.15782 0.15908 0.15979 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16018 0.16029 0.16090 0.16437 0.18062 Eigenvalues --- 0.19385 0.19800 0.21271 0.22038 0.22388 Eigenvalues --- 0.22744 0.22927 0.23247 0.23328 0.23618 Eigenvalues --- 0.23947 0.24573 0.24709 0.24878 0.24970 Eigenvalues --- 0.25009 0.25015 0.25197 0.25677 0.25898 Eigenvalues --- 0.26480 0.28200 0.29003 0.30184 0.30602 Eigenvalues --- 0.30879 0.32746 0.33681 0.34432 0.34487 Eigenvalues --- 0.34533 0.34571 0.34736 0.35015 0.35283 Eigenvalues --- 0.35359 0.35372 0.35392 0.35424 0.35433 Eigenvalues --- 0.35646 0.35876 0.35904 0.35983 0.36467 Eigenvalues --- 0.39823 0.40977 0.41097 0.41621 0.42316 Eigenvalues --- 0.42954 0.43557 0.45366 0.46057 0.46307 Eigenvalues --- 0.46541 0.46818 0.46894 0.47098 0.47463 Eigenvalues --- 0.47838 0.47882 0.48289 0.50643 0.51215 Eigenvalues --- 0.52377 0.53309 0.54036 0.56106 0.59385 Eigenvalues --- 0.64001 0.65027 1.26018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.12300839D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96222 0.03778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28297 -0.00000 0.00000 -0.00001 -0.00000 3.28297 R2 3.24264 0.00000 0.00000 -0.00000 -0.00000 3.24264 R3 2.56461 -0.00000 0.00000 -0.00001 -0.00001 2.56460 R4 2.53939 0.00000 -0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 -0.00000 0.00000 0.00000 1.84585 R7 2.54904 -0.00000 -0.00000 0.00000 0.00000 2.54904 R8 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R9 2.72182 -0.00000 -0.00000 0.00000 0.00000 2.72182 R10 2.49692 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 -0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R13 2.46280 0.00000 -0.00000 0.00000 0.00000 2.46280 R14 2.60017 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 -0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 -0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00001 -0.00001 2.93754 R19 2.06159 -0.00000 -0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 R21 2.95416 0.00001 -0.00000 0.00002 0.00002 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 0.00000 0.00000 -0.00001 -0.00001 2.89681 R24 2.83772 -0.00000 0.00000 -0.00001 -0.00001 2.83771 R25 2.06633 0.00000 -0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06578 0.00000 -0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 -0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 0.00000 0.00000 2.04264 R31 2.77220 0.00000 0.00000 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-0.00139 0.00000 0.00000 -0.00001 -0.00001 -0.00140 D116 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D117 0.00031 0.00000 -0.00000 0.00001 0.00001 0.00032 D118 3.14137 0.00000 -0.00000 0.00001 0.00001 3.14138 D119 -3.13988 -0.00000 -0.00000 0.00000 0.00000 -3.13988 D120 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D121 3.13145 0.00000 0.00000 0.00001 0.00001 3.13146 D122 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00962 0.00000 0.00000 0.00000 0.00001 -0.00961 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000476 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-2.009510D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996130 7.974726 6.693954 2 9 0 -2.038120 10.787608 2.824742 3 9 0 2.440917 9.512476 0.035144 4 8 0 1.047911 8.396658 4.481039 5 7 0 1.088033 11.138873 5.108305 6 7 0 2.083470 10.848410 5.971006 7 7 0 2.747717 12.428109 4.491648 8 7 0 -0.526384 7.362096 6.472252 9 7 0 3.815266 4.285831 11.925272 10 6 0 3.051780 11.648744 5.561492 11 6 0 1.503531 12.072295 4.231555 12 6 0 -0.148027 10.399984 5.135547 13 6 0 -0.088727 9.166146 4.191870 14 6 0 -1.387624 8.313196 4.362775 15 6 0 -1.368525 7.090142 3.438850 16 6 0 -1.515915 7.867148 5.790902 17 6 0 -2.201077 7.294972 8.054192 18 6 0 -0.886113 7.039114 7.760472 19 6 0 3.019365 4.756915 11.220354 20 6 0 0.115055 6.461072 8.663567 21 6 0 -0.087409 6.430915 10.051171 22 6 0 0.859876 5.870531 10.893287 23 6 0 2.038768 5.334324 10.354945 24 6 0 2.256819 5.368355 8.970818 25 6 0 1.300422 5.927904 8.137074 26 6 0 0.048382 9.649351 2.757031 27 6 0 1.189560 9.340237 2.017421 28 6 0 1.330575 9.824680 0.724661 29 6 0 0.366464 10.621295 0.122444 30 6 0 -0.777357 10.936689 0.850056 31 6 0 -0.915598 10.450060 2.140778 32 1 0 4.011602 11.675029 6.058892 33 1 0 0.873653 12.455501 3.441333 34 1 0 0.878873 7.970397 5.343493 35 1 0 -2.246689 8.943023 4.115856 36 1 0 -2.738766 7.100990 8.971606 37 1 0 -0.984166 6.866785 10.480725 38 1 0 0.700819 5.852226 11.966603 39 1 0 3.171516 4.954294 8.558935 40 1 0 1.461139 5.950712 7.064573 41 1 0 1.965201 8.729673 2.462862 42 1 0 0.512651 10.983775 -0.889341 43 1 0 -1.563601 11.555417 0.430307 44 1 0 -0.969473 11.061128 4.855761 45 1 0 -0.295147 10.072883 6.166281 46 1 0 -0.483532 6.483220 3.642128 47 1 0 -2.259657 6.476158 3.593513 48 1 0 -1.340686 7.402947 2.391804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878616 0.000000 3 F 8.733036 5.428591 0.000000 4 O 4.629178 4.240702 4.790773 0.000000 5 N 5.404303 3.887272 5.496584 2.813329 0.000000 6 N 5.880736 5.185574 6.094829 3.050159 1.348894 7 N 7.594376 5.326731 5.334367 4.375163 2.190193 8 N 2.554234 5.227218 7.407116 2.741104 4.327902 9 N 9.347179 12.623585 13.060697 8.942804 10.043557 10 C 7.166456 5.842812 5.956285 3.969753 2.078858 11 C 6.565092 4.021547 5.004122 3.712161 1.346330 12 C 4.052431 3.010403 5.788300 2.423213 1.440328 13 C 4.016578 2.880679 4.878259 1.402739 2.473110 14 C 2.852411 2.985198 5.901220 2.439833 3.830033 15 C 3.745303 3.807458 5.653739 2.938079 5.021353 16 C 1.737272 4.195222 7.175819 2.927341 4.236823 17 C 1.715932 6.290645 9.527359 4.953489 5.854235 18 C 2.542637 6.303948 8.767402 4.042036 5.266808 19 C 8.187111 11.507985 12.167946 7.909028 9.045252 20 C 3.981205 7.579377 9.443007 4.702154 5.955535 21 C 4.702650 8.660678 10.780040 6.014937 6.926649 22 C 6.077073 9.883190 11.561260 6.894461 7.827739 23 C 6.762010 10.152009 11.140780 6.697944 7.881873 24 C 6.290529 9.251436 9.851594 5.548891 7.041587 25 C 4.973171 7.936212 8.932590 4.418721 6.030983 26 C 5.250979 2.377752 3.626518 2.353828 2.971202 27 C 6.422973 3.628301 2.350529 2.641935 3.577564 28 C 7.600998 4.084811 1.343788 4.028588 4.582823 29 C 7.841946 3.621063 2.353818 4.940722 5.064323 30 C 6.917176 2.347580 3.612445 4.792432 4.653305 31 C 5.584559 1.357130 4.071726 3.680849 3.646261 32 H 7.950085 6.917108 6.590085 4.692632 3.120630 33 H 6.755154 3.411814 4.766533 4.193514 2.135009 34 H 4.103585 4.773849 5.744263 0.976779 3.184070 35 H 2.854094 2.261188 6.241005 3.359504 4.114254 36 H 2.453028 7.201805 10.606825 6.015219 6.773033 37 H 4.428901 8.665896 11.306682 6.516600 7.169912 38 H 6.780359 10.743994 12.600996 7.913803 8.668035 39 H 7.116250 9.697878 9.693596 5.743587 7.382193 40 H 4.909302 7.322333 7.940970 3.581628 5.557267 41 H 6.564061 4.515821 2.594784 2.241731 3.684025 42 H 8.881007 4.509914 2.595689 5.985037 6.027179 43 H 7.355730 2.558910 4.512863 5.762482 5.393361 44 H 4.124581 2.311246 6.104706 3.362983 2.074405 45 H 3.460638 3.835971 6.737281 2.730124 2.041772 46 H 4.225090 4.648938 5.544288 2.590431 5.127826 47 H 3.521482 4.385053 6.631487 3.926326 5.936543 48 H 4.644989 3.482783 4.929958 3.325321 5.218735 6 7 8 9 10 6 N 0.000000 7 N 2.263884 0.000000 8 N 4.383717 6.348781 0.000000 9 N 9.028835 11.076783 7.618974 0.000000 10 C 1.321310 1.358098 5.657570 9.761818 0.000000 11 C 2.204520 1.319944 5.597075 11.187780 2.084515 12 C 2.424594 3.593499 3.340463 9.959464 3.461156 13 C 3.273191 4.333092 2.940456 9.943045 4.231069 14 C 4.589359 5.835252 2.469052 10.024026 5.680768 15 C 5.696724 6.822443 3.159856 10.332242 6.695190 16 C 4.677172 6.377224 1.303260 8.881319 5.934386 17 C 5.943394 7.970657 2.304699 7.761223 7.263704 18 C 5.150860 7.275383 1.375948 6.857776 6.449125 19 C 8.095547 10.207668 6.473313 1.162879 8.917459 20 C 5.511196 7.742180 2.454618 5.390915 6.720057 21 C 6.393335 8.655205 3.724038 4.831615 7.565545 22 C 7.106710 9.356642 4.867446 3.508647 8.162121 23 C 7.044578 9.230528 5.076138 2.592529 7.992202 24 C 6.249795 8.375206 4.238402 3.511327 7.190185 25 C 5.432900 7.591868 2.857579 4.834387 6.513747 26 C 3.988604 4.244621 4.400541 11.270023 4.569790 27 C 4.324869 4.252600 5.167497 11.428337 4.621419 28 C 5.398055 4.793362 6.522838 12.739946 5.448366 29 C 6.099620 5.293854 7.193026 13.832538 6.152221 30 C 5.866537 5.283150 6.667068 13.710818 6.112852 31 C 4.880956 4.781124 5.333729 12.494603 5.373846 32 H 2.099694 2.149601 6.274199 9.436801 1.081367 33 H 3.231972 2.148495 6.090102 12.139762 3.144865 34 H 3.182418 4.908097 1.902334 8.094335 4.277767 35 H 5.081570 6.101732 3.318340 10.928116 6.122464 36 H 6.804463 8.862828 3.348071 7.720401 8.114269 37 H 6.752874 8.984671 4.064819 5.637605 7.959576 38 H 7.925956 10.164004 5.828690 3.486414 8.952770 39 H 6.528540 8.519409 4.881211 3.491917 7.335848 40 H 5.056742 7.087447 2.508605 5.651560 6.103849 41 H 4.100013 4.290306 4.914618 10.616387 4.393534 42 H 7.039187 6.003054 8.269776 14.831859 6.964382 43 H 6.670857 5.986948 7.427305 14.625776 6.902139 44 H 3.257220 3.977276 4.061060 10.898457 4.124783 45 H 2.509461 4.196487 2.737783 9.140648 3.748470 46 H 5.573873 6.819410 2.963758 9.587422 6.547139 47 H 6.605439 7.829825 3.475092 10.541368 7.670721 48 H 6.033800 6.810039 4.161107 11.277733 6.882403 11 12 13 14 15 11 C 0.000000 12 C 2.518228 0.000000 13 C 3.313995 1.554477 0.000000 14 C 4.744136 2.547246 1.563287 0.000000 15 C 5.805079 3.914518 2.552394 1.532926 0.000000 16 C 5.406651 2.952264 2.506225 1.501654 2.481453 17 C 7.152586 4.730180 4.783393 3.914722 4.694303 18 C 6.595193 4.327869 4.230249 3.663215 4.348763 19 C 10.230144 8.882650 8.860087 8.893542 9.233057 20 C 7.283984 5.294446 5.230203 4.917847 5.467578 21 C 8.259794 6.318270 6.466290 6.131182 6.767469 22 C 9.124409 7.394821 7.527942 7.325671 7.875396 23 C 9.120452 7.595071 7.562579 7.517975 7.907270 24 C 8.244445 6.768299 6.539354 6.571767 6.834497 25 C 7.283397 5.577335 5.289667 5.211578 5.526969 26 C 3.187843 2.501872 1.520213 2.534924 3.003673 27 C 3.530596 3.554562 2.528350 3.632820 3.691502 28 C 4.168932 4.687553 3.803895 4.786341 4.704217 29 C 4.503678 5.044292 4.345674 5.136590 5.145656 30 C 4.233981 4.364579 3.844055 4.426549 4.674105 31 C 3.585412 3.091976 2.557172 3.118696 3.630314 32 H 3.128482 4.447563 5.156836 6.582582 7.538672 33 H 1.080761 2.852954 3.508467 4.808443 5.815019 34 H 4.295599 2.645875 1.921536 2.493257 3.074624 35 H 4.885681 2.750797 2.170797 1.093455 2.159323 36 H 8.073353 5.684244 5.842384 4.953418 5.699918 37 H 8.505180 6.461698 6.755633 6.299540 7.055893 38 H 9.958141 8.250210 8.488341 8.260519 8.862122 39 H 8.495547 7.238403 6.887680 7.048102 7.168618 40 H 6.745485 5.109460 4.581870 4.582194 4.738267 41 H 3.809795 3.794590 2.720036 3.876153 3.841138 42 H 5.328255 6.089055 5.429929 6.190942 6.118205 43 H 4.911614 5.047590 4.693957 5.099733 5.387770 44 H 2.743691 1.090947 2.192584 2.822945 4.235045 45 H 3.313013 1.091353 2.182449 2.746388 4.181838 46 H 5.961007 4.205223 2.766980 2.164608 1.092195 47 H 6.773879 4.715216 3.508134 2.174146 1.093167 48 H 5.768628 4.234712 2.813629 2.171516 1.093127 16 17 18 19 20 16 C 0.000000 17 C 2.432964 0.000000 18 C 2.227441 1.371446 0.000000 19 C 7.727953 6.612059 5.694908 0.000000 20 C 3.590169 2.535980 1.466987 4.228041 0.000000 21 C 4.717339 3.033499 2.501028 3.717701 1.402622 22 C 5.972034 4.411227 3.772081 2.451634 2.423871 23 C 6.315177 5.207100 4.265271 1.429651 2.798392 24 C 5.530764 4.942155 3.759574 2.452702 2.423961 25 C 4.146919 3.759819 2.481441 3.719220 1.402340 26 C 3.850668 6.217964 5.720231 10.217168 6.712431 27 C 4.871216 7.219566 6.525812 10.442653 7.322254 28 C 6.131984 8.520212 7.885158 11.776834 8.707328 29 C 6.577240 8.976041 8.528801 12.829359 9.503759 30 C 5.863404 8.196869 7.934530 12.654951 9.048674 31 C 4.511675 6.824624 6.573916 11.416415 7.714988 32 H 6.717531 7.858976 6.955192 8.688241 7.010903 33 H 5.681856 7.573869 7.147656 11.152824 7.986262 34 H 2.438410 4.158147 3.134366 7.031762 3.726174 35 H 2.120688 4.269502 4.331196 9.784105 5.693820 36 H 3.492741 1.080919 2.214271 6.611174 2.940863 37 H 4.824720 2.748141 2.727470 4.585505 2.162164 38 H 6.863899 5.080303 4.649581 2.670627 3.409379 39 H 6.174037 5.882031 4.631238 2.673063 3.409293 40 H 3.762688 4.024700 2.679270 4.596056 2.151555 41 H 4.892644 7.118933 6.249212 9.674076 6.856991 42 H 7.645527 10.047804 9.609170 13.845653 10.576907 43 H 6.507041 8.756791 8.636394 13.551691 9.826332 44 H 3.372624 5.092223 4.961944 9.806221 6.069275 45 H 2.548814 3.861809 3.477706 8.049171 4.410202 46 H 2.756502 4.803667 4.175146 8.525252 5.057039 47 H 2.704908 4.535587 4.423470 9.433588 5.598654 48 H 3.435120 5.728400 5.400148 10.195824 6.507020 21 22 23 24 25 21 C 0.000000 22 C 1.385834 0.000000 23 C 2.411518 1.402540 0.000000 24 C 2.791344 2.428893 1.401611 0.000000 25 C 2.417201 2.791789 2.411731 1.386694 0.000000 26 C 7.973786 9.007589 8.961551 7.862269 6.660453 27 C 8.639210 9.535646 9.288854 8.078652 7.007600 28 C 10.025573 10.920522 10.649282 9.418910 8.374344 29 C 10.786330 11.782371 11.638417 10.462339 9.334586 30 C 10.268328 11.367189 11.386834 10.303366 9.083266 31 C 8.911439 10.036473 10.117884 9.085009 7.830466 32 H 7.761502 8.185166 7.909026 7.164685 6.685715 33 H 8.994957 9.944528 9.993333 9.094833 8.052431 34 H 5.046379 5.933803 5.780043 4.671921 3.486198 35 H 6.797143 8.063778 8.385350 7.525323 6.151677 36 H 2.940095 4.261116 5.278216 5.287522 4.288078 37 H 1.085667 2.136169 3.391517 3.876738 3.404929 38 H 2.150596 1.085192 2.157724 3.410278 3.876925 39 H 3.876566 3.410626 2.157126 1.085248 2.151017 40 H 3.398288 3.876467 3.397078 2.146163 1.084715 41 H 8.190234 8.970424 8.591786 7.330552 6.363059 42 H 11.865219 12.848975 12.675934 11.480322 10.375865 43 H 11.000032 12.151754 12.254694 11.216759 9.963222 44 H 7.014927 8.169488 8.490396 7.729833 6.501494 45 H 5.329114 6.429496 6.741366 6.042395 4.859086 46 H 6.421486 7.399962 7.262498 6.094865 4.867792 47 H 6.813374 7.961468 8.093035 7.109233 5.798163 48 H 7.821858 8.914369 8.894466 7.769493 6.493021 26 27 28 29 30 26 C 0.000000 27 C 1.394583 0.000000 28 C 2.409416 1.387731 0.000000 29 C 2.826110 2.430953 1.388082 0.000000 30 C 2.444512 2.789294 2.386560 1.391840 0.000000 31 C 1.396480 2.382984 2.727963 2.397223 1.386320 32 H 5.541910 5.454233 6.250257 7.045481 7.114158 33 H 3.003967 3.439795 3.809238 3.825777 3.427439 34 H 3.193491 3.610504 4.997600 5.877854 5.633202 35 H 2.759104 4.045864 5.007428 5.058903 4.098669 36 H 7.272089 8.294978 9.591148 10.017119 9.193437 37 H 8.274315 9.081331 10.454088 11.100204 10.457374 38 H 9.982988 10.554209 11.939776 12.772624 12.313180 39 H 8.090712 8.121333 9.406676 10.543130 10.526607 40 H 5.850704 6.085753 7.430960 8.438354 8.275933 41 H 2.146285 1.082971 2.150147 3.407602 3.872169 42 H 3.910532 3.407152 2.148838 1.084653 2.166066 43 H 3.412510 3.873738 3.385019 2.166221 1.084985 44 H 2.726501 3.959680 4.887229 4.937861 4.012240 45 H 3.452590 4.467009 5.684699 6.104626 5.407489 46 H 3.330272 3.688015 4.792489 5.498576 5.264541 47 H 4.011969 4.752274 5.686183 6.010573 5.442436 48 H 2.666314 3.208644 3.972379 4.292100 3.896365 31 32 33 34 35 31 C 0.000000 32 H 6.413225 0.000000 33 H 2.985742 4.160225 0.000000 34 H 4.430150 4.904088 4.871796 0.000000 35 H 2.818491 7.099679 4.746474 3.496031 0.000000 36 H 7.823069 8.658706 8.503192 5.196767 5.216659 37 H 9.077404 8.223717 9.178142 5.574947 6.812950 38 H 10.968123 8.931258 10.784867 6.955857 8.937285 39 H 9.386196 7.219712 9.366863 4.969120 8.062745 40 H 7.080732 6.346973 7.468956 2.716668 5.603289 41 H 3.370826 5.078810 4.003832 3.170905 4.529671 42 H 3.392104 7.810149 4.588140 6.932733 6.068824 43 H 2.137156 7.923267 3.977013 6.554193 4.568860 44 H 2.783422 5.160960 2.709612 3.634127 2.581687 45 H 4.090464 4.596356 3.803723 2.544750 3.047843 46 H 4.263396 7.280237 6.127839 2.638652 3.063295 47 H 4.439462 8.510878 6.752283 3.891729 2.521594 48 H 3.086844 7.768217 5.615434 3.736429 2.482948 36 37 38 39 40 36 H 0.000000 37 H 2.326137 0.000000 38 H 4.728653 2.465023 0.000000 39 H 6.301589 4.961914 4.303816 0.000000 40 H 4.753853 4.299861 4.961621 2.480192 0.000000 41 H 8.194123 8.743869 10.009968 7.271230 5.399301 42 H 11.085396 12.184764 13.843537 11.519293 9.460238 43 H 9.704469 11.105401 13.066756 11.492204 9.196482 44 H 5.979403 7.016619 8.971433 8.255586 6.074791 45 H 4.761646 5.419247 7.242212 6.628914 4.569876 46 H 5.819885 6.867617 8.431947 6.314426 3.972209 47 H 5.435425 7.015209 8.902941 7.514594 5.115533 48 H 6.733468 8.114507 9.912076 8.024298 5.638615 41 42 43 44 45 41 H 0.000000 42 H 4.292801 0.000000 43 H 4.956668 2.525682 0.000000 44 H 4.446792 5.933707 4.492433 0.000000 45 H 4.541883 7.159893 6.058737 1.774488 0.000000 46 H 3.526118 6.463868 6.099961 4.760912 4.392325 47 H 4.919972 6.935437 6.024055 4.927453 4.838892 48 H 3.562884 5.198375 4.597844 4.426191 4.740083 46 47 48 46 H 0.000000 47 H 1.776805 0.000000 48 H 1.773110 1.774133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334361 0.0738698 0.0661308 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3722203507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3178435484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000066 0.000026 -0.000035 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 849. 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 3.89D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 5 cycles NFock= 5 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 -0.000000311 -0.000001919 -0.000003321 2 9 -0.000000874 -0.000001809 -0.000001271 3 9 0.000002740 0.000002765 0.000001493 4 8 0.000000641 0.000002002 0.000003212 5 7 -0.000002592 0.000000277 -0.000000135 6 7 -0.000002492 0.000001771 0.000001645 7 7 -0.000001891 0.000000739 0.000001704 8 7 0.000001276 -0.000001635 0.000001174 9 7 0.000000501 0.000002562 0.000001520 10 6 -0.000002614 0.000003863 0.000002919 11 6 -0.000004179 0.000001162 0.000002342 12 6 -0.000001813 -0.000000355 0.000000172 13 6 -0.000000524 -0.000002303 0.000000369 14 6 0.000001900 0.000000419 -0.000000307 15 6 0.000001628 -0.000000737 -0.000002487 16 6 -0.000003192 -0.000000871 -0.000001925 17 6 -0.000000522 -0.000004054 -0.000001820 18 6 0.000000090 -0.000000607 -0.000002414 19 6 -0.000001766 -0.000000671 0.000000064 20 6 -0.000000215 -0.000001386 0.000000383 21 6 -0.000001029 -0.000001187 0.000000109 22 6 -0.000000923 -0.000000834 -0.000000207 23 6 0.000000351 0.000001229 0.000000801 24 6 0.000000442 0.000001163 0.000000445 25 6 0.000001525 -0.000000879 -0.000000625 26 6 0.000001739 0.000000033 -0.000000765 27 6 0.000001157 0.000001246 0.000001126 28 6 0.000001323 0.000002694 0.000001196 29 6 0.000001262 0.000000801 -0.000000185 30 6 0.000000858 -0.000000044 0.000000161 31 6 0.000000951 0.000001020 -0.000000524 32 1 -0.000002981 0.000003026 0.000003045 33 1 -0.000001845 0.000001165 0.000001271 34 1 0.000001737 0.000000886 -0.000002373 35 1 0.000000568 -0.000002140 -0.000001610 36 1 -0.000000287 -0.000003978 -0.000002470 37 1 -0.000001576 -0.000001959 -0.000001664 38 1 -0.000001513 -0.000001085 -0.000000324 39 1 0.000001391 0.000001766 0.000001179 40 1 0.000000971 0.000001025 0.000000239 41 1 0.000001651 0.000002119 0.000001310 42 1 0.000001743 0.000001562 0.000000751 43 1 0.000000205 -0.000000489 -0.000000359 44 1 -0.000001480 -0.000001314 0.000000475 45 1 -0.000001669 -0.000000837 -0.000000295 46 1 0.000003435 -0.000000759 -0.000000827 47 1 0.000003187 -0.000001931 -0.000001932 48 1 0.000003017 -0.000001513 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004179 RMS 0.000001692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002653 RMS 0.000000514 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= -2.28D-09 DEPred=-2.01D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.97D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00328 0.00359 0.00466 0.00873 Eigenvalues --- 0.01013 0.01192 0.01292 0.01625 0.01676 Eigenvalues --- 0.01803 0.01877 0.02055 0.02064 0.02093 Eigenvalues --- 0.02126 0.02136 0.02168 0.02170 0.02175 Eigenvalues --- 0.02193 0.02197 0.02204 0.02209 0.02217 Eigenvalues --- 0.02228 0.02239 0.02243 0.02254 0.02341 Eigenvalues --- 0.02414 0.02491 0.02544 0.03139 0.03322 Eigenvalues --- 0.04348 0.04595 0.04956 0.05177 0.05494 Eigenvalues --- 0.05554 0.05652 0.05732 0.06006 0.06180 Eigenvalues --- 0.07238 0.08279 0.08646 0.09539 0.12543 Eigenvalues --- 0.15056 0.15693 0.15848 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16021 0.16038 0.16092 0.16431 0.18093 Eigenvalues --- 0.19219 0.19836 0.21212 0.22038 0.22429 Eigenvalues --- 0.22785 0.22970 0.23218 0.23516 0.23663 Eigenvalues --- 0.23994 0.24584 0.24654 0.24794 0.24974 Eigenvalues --- 0.25007 0.25032 0.25222 0.25677 0.25904 Eigenvalues --- 0.26345 0.28122 0.29210 0.30136 0.30540 Eigenvalues --- 0.30944 0.33323 0.33774 0.34434 0.34487 Eigenvalues --- 0.34540 0.34640 0.34742 0.35008 0.35289 Eigenvalues --- 0.35360 0.35373 0.35390 0.35431 0.35433 Eigenvalues --- 0.35646 0.35893 0.35914 0.36101 0.36448 Eigenvalues --- 0.39845 0.40982 0.41434 0.41655 0.42315 Eigenvalues --- 0.42943 0.43594 0.45367 0.46085 0.46443 Eigenvalues --- 0.46552 0.46868 0.46924 0.47143 0.47457 Eigenvalues --- 0.47805 0.47849 0.48297 0.50639 0.52082 Eigenvalues --- 0.52391 0.53318 0.54098 0.56094 0.59415 Eigenvalues --- 0.63989 0.65661 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.71455744D-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= 2.53719242D-03 Quartic linear search produced a step of 0.12025. Iteration 1 RMS(Cart)= 0.00012759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28297 -0.00000 -0.00000 -0.00001 -0.00001 3.28296 R2 3.24264 0.00000 -0.00000 0.00000 0.00000 3.24264 R3 2.56460 0.00000 -0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84585 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 -0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 -0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 -0.00000 0.00000 0.00000 2.49433 R13 2.46280 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 -0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 -0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 0.00000 2.04234 R18 2.93754 -0.00000 -0.00000 -0.00001 -0.00001 2.93753 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 0.00001 0.00001 2.95420 R22 2.87279 0.00000 -0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 -0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 -0.00000 -0.00000 -0.00001 2.83771 R25 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77220 0.00000 -0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 -0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 -0.00000 0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 -0.00000 -0.00000 -0.00000 2.65041 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 -0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 -0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 -0.00000 0.00000 0.00000 2.62310 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R51 2.05032 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 0.00000 1.56355 A2 1.85582 0.00000 0.00000 0.00001 0.00001 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10685 0.00000 -0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 -0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 -0.00000 0.00000 -0.00000 1.78398 A8 1.96268 0.00000 -0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 0.00000 2.01271 A10 2.12073 0.00000 -0.00000 0.00000 0.00000 2.12074 A11 2.14972 0.00000 -0.00000 -0.00000 -0.00000 2.14971 A12 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21162 -0.00000 -0.00000 -0.00000 -0.00000 2.21162 A15 1.94225 -0.00000 -0.00000 -0.00001 -0.00001 1.94224 A16 1.90756 0.00000 -0.00000 0.00000 0.00000 1.90756 A17 1.86221 0.00000 -0.00000 -0.00000 -0.00000 1.86221 A18 1.93270 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91835 0.00000 0.00000 0.00000 0.00001 1.91835 A20 1.89901 -0.00000 0.00000 -0.00000 0.00000 1.89901 A21 1.91896 -0.00000 0.00000 -0.00001 -0.00001 1.91896 A22 1.92988 0.00000 0.00000 0.00001 0.00001 1.92990 A23 1.87114 -0.00000 -0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 -0.00000 0.00000 0.00000 1.90089 A26 1.93002 -0.00000 -0.00000 -0.00001 -0.00001 1.93001 A27 1.93807 0.00000 -0.00000 -0.00000 -0.00000 1.93807 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 -0.00000 -0.00000 -0.00001 -0.00001 1.88999 A30 1.91482 -0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92764 0.00000 0.00000 0.00001 0.00001 1.92765 A36 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 -0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 -0.00000 -0.00000 -0.00000 1.89336 A39 1.98140 0.00000 -0.00000 0.00000 0.00000 1.98140 A40 2.15167 0.00000 0.00000 0.00001 0.00001 2.15168 A41 2.15011 -0.00000 -0.00000 -0.00001 -0.00001 2.15010 A42 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A43 2.10995 0.00000 0.00000 0.00001 0.00001 2.10996 A44 2.24624 -0.00000 -0.00000 -0.00001 -0.00001 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 -0.00000 0.00000 0.00000 2.08338 A47 2.20934 -0.00000 -0.00000 -0.00000 -0.00000 2.20934 A48 2.11646 -0.00000 -0.00000 -0.00000 -0.00000 2.11645 A49 2.08928 -0.00000 -0.00000 -0.00000 -0.00000 2.08927 A50 2.07745 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A52 2.09673 -0.00000 -0.00000 -0.00000 -0.00000 2.09672 A53 2.07891 0.00000 0.00000 0.00001 0.00001 2.07891 A54 2.08967 -0.00000 -0.00000 -0.00000 -0.00000 2.08967 A55 2.10324 0.00000 -0.00000 0.00000 0.00000 2.10324 A56 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09541 -0.00000 -0.00000 -0.00000 -0.00000 2.09541 A59 2.09500 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 -0.00000 -0.00000 -0.00000 2.09007 A61 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10676 -0.00000 -0.00000 -0.00000 -0.00000 2.10676 A64 2.08112 -0.00000 0.00000 -0.00000 -0.00000 2.08112 A65 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09891 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 -0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 A76 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 -0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08189 A79 2.12058 0.00000 -0.00000 -0.00000 -0.00000 2.12058 A80 2.08072 -0.00000 0.00000 -0.00000 -0.00000 2.08072 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 0.00000 2.05375 A83 2.14515 0.00000 -0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00001 3.14033 A85 3.14367 -0.00000 0.00001 -0.00006 -0.00005 3.14362 D1 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00003 D2 -3.14131 -0.00000 -0.00000 -0.00002 -0.00002 -3.14133 D3 0.00792 0.00000 0.00001 0.00002 0.00003 0.00795 D4 -3.10760 0.00000 0.00000 0.00002 0.00003 -3.10758 D5 1.24096 0.00000 0.00000 0.00003 0.00004 1.24100 D6 -0.87307 0.00000 0.00000 0.00003 0.00003 -0.87304 D7 -2.97829 0.00000 0.00000 0.00003 0.00003 -2.97826 D8 0.01010 -0.00000 -0.00001 0.00001 0.00001 0.01011 D9 3.05679 -0.00000 -0.00001 -0.00000 -0.00001 3.05679 D10 -0.01234 0.00000 0.00000 0.00002 0.00002 -0.01232 D11 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13450 D12 -3.04853 0.00000 0.00000 0.00003 0.00004 -3.04849 D13 0.09832 -0.00000 0.00000 0.00000 0.00001 0.09833 D14 -1.57555 -0.00000 -0.00001 -0.00004 -0.00004 -1.57559 D15 2.56764 -0.00000 -0.00001 -0.00004 -0.00005 2.56759 D16 0.51706 -0.00000 -0.00001 -0.00004 -0.00004 0.51702 D17 1.45061 -0.00000 -0.00001 -0.00005 -0.00006 1.45055 D18 -0.68938 -0.00000 -0.00001 -0.00005 -0.00006 -0.68945 D19 -2.73996 -0.00000 -0.00001 -0.00005 -0.00006 -2.74002 D20 -0.00501 -0.00000 0.00001 -0.00004 -0.00003 -0.00504 D21 3.12895 0.00000 0.00000 0.00001 0.00001 3.12896 D22 -0.00204 0.00000 -0.00001 0.00005 0.00004 -0.00199 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00849 -0.00000 0.00000 -0.00004 -0.00004 0.00845 D25 -3.13861 -0.00000 0.00000 -0.00001 -0.00001 -3.13862 D26 -0.00800 0.00000 0.00000 0.00001 0.00001 -0.00799 D27 3.13331 0.00000 -0.00000 0.00001 0.00001 3.13331 D28 0.01448 0.00000 0.00000 0.00001 0.00001 0.01449 D29 -3.13912 -0.00000 -0.00000 -0.00001 -0.00001 -3.13913 D30 0.91530 -0.00000 0.00000 0.00003 0.00004 0.91533 D31 3.03978 0.00000 0.00001 0.00004 0.00005 3.03983 D32 -1.13018 0.00000 0.00001 0.00004 0.00004 -1.13014 D33 3.04075 -0.00000 0.00000 0.00003 0.00003 3.04078 D34 -1.11795 0.00000 0.00000 0.00004 0.00005 -1.11791 D35 0.99527 0.00000 0.00000 0.00004 0.00004 0.99531 D36 -1.14372 -0.00000 0.00000 0.00004 0.00004 -1.14368 D37 0.98077 0.00000 0.00001 0.00005 0.00005 0.98082 D38 3.09399 0.00000 0.00001 0.00004 0.00005 3.09404 D39 -1.03018 0.00000 0.00000 0.00001 0.00001 -1.03017 D40 1.08930 -0.00000 0.00000 0.00001 0.00001 1.08931 D41 -3.12829 0.00000 0.00000 0.00001 0.00001 -3.12828 D42 3.13509 0.00000 -0.00000 0.00001 0.00001 3.13510 D43 -1.02862 -0.00000 -0.00000 0.00001 0.00001 -1.02861 D44 1.03698 0.00000 -0.00000 0.00001 0.00001 1.03699 D45 1.03957 0.00000 -0.00000 0.00001 0.00001 1.03958 D46 -3.12414 -0.00000 0.00000 0.00001 0.00001 -3.12413 D47 -1.05854 0.00000 -0.00000 0.00001 0.00001 -1.05853 D48 -0.04071 0.00000 -0.00000 0.00002 0.00002 -0.04069 D49 -3.13971 0.00000 -0.00000 0.00002 0.00002 -3.13969 D50 2.03492 -0.00000 -0.00000 0.00002 0.00001 2.03493 D51 -1.06408 -0.00000 -0.00000 0.00001 0.00001 -1.06407 D52 -2.14585 -0.00000 -0.00000 0.00001 0.00001 -2.14584 D53 1.03833 -0.00000 -0.00000 0.00001 0.00001 1.03834 D54 1.00235 0.00000 0.00000 0.00001 0.00001 1.00236 D55 3.10027 0.00000 0.00000 0.00000 0.00000 3.10027 D56 -1.08614 0.00000 0.00000 0.00000 0.00000 -1.08614 D57 -1.11696 -0.00000 -0.00000 0.00000 0.00000 -1.11696 D58 0.98096 -0.00000 -0.00000 -0.00000 -0.00000 0.98095 D59 3.07773 -0.00000 -0.00000 -0.00000 -0.00000 3.07773 D60 3.08823 0.00000 -0.00000 -0.00000 -0.00000 3.08823 D61 -1.09704 -0.00000 -0.00000 -0.00001 -0.00001 -1.09705 D62 0.99974 0.00000 -0.00000 -0.00001 -0.00001 0.99973 D63 2.33748 -0.00000 -0.00000 -0.00007 -0.00008 2.33740 D64 -0.80380 -0.00000 -0.00000 -0.00007 -0.00007 -0.80387 D65 -1.81232 0.00000 -0.00000 -0.00007 -0.00008 -1.81240 D66 1.32958 -0.00000 -0.00000 -0.00007 -0.00007 1.32951 D67 0.27510 -0.00000 -0.00000 -0.00007 -0.00007 0.27502 D68 -2.86619 -0.00000 0.00000 -0.00006 -0.00006 -2.86625 D69 -0.01417 -0.00000 -0.00001 -0.00002 -0.00003 -0.01420 D70 3.14046 -0.00000 -0.00000 -0.00001 -0.00001 3.14045 D71 3.09875 -0.00000 -0.00000 -0.00002 -0.00002 3.09873 D72 -0.02980 -0.00000 -0.00000 -0.00000 -0.00000 -0.02981 D73 2.85468 -0.00000 -0.00001 -0.00012 -0.00013 2.85455 D74 -0.28560 -0.00000 -0.00001 -0.00011 -0.00013 -0.28573 D75 -0.30057 -0.00000 -0.00002 -0.00013 -0.00015 -0.30072 D76 2.84233 -0.00000 -0.00002 -0.00013 -0.00015 2.84218 D77 3.13063 -0.00000 -0.00000 -0.00000 -0.00000 3.13062 D78 -0.03246 -0.00000 -0.00000 -0.00001 -0.00001 -0.03247 D79 -0.01226 -0.00000 -0.00000 -0.00001 -0.00001 -0.01227 D80 3.10783 -0.00000 -0.00000 -0.00001 -0.00001 3.10782 D81 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13401 D82 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D83 0.00885 0.00000 0.00000 0.00001 0.00001 0.00886 D84 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D85 0.00691 -0.00000 0.00000 0.00000 0.00000 0.00691 D86 3.13800 -0.00000 -0.00000 -0.00000 -0.00000 3.13800 D87 -3.11340 0.00000 0.00000 0.00001 0.00001 -3.11340 D88 0.01769 0.00000 0.00000 0.00001 0.00001 0.01769 D89 3.14013 0.00000 -0.00000 0.00000 0.00000 3.14013 D90 0.00197 0.00000 -0.00000 0.00000 0.00000 0.00198 D91 0.00896 0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12920 0.00000 0.00000 0.00001 0.00001 -3.12919 D93 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D94 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D95 -0.00533 -0.00000 0.00000 -0.00000 -0.00000 -0.00533 D96 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D97 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13433 -0.00000 -0.00000 -0.00001 -0.00001 -3.13433 D99 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00436 -0.00000 -0.00000 -0.00001 -0.00001 0.00435 D101 -3.10097 -0.00000 0.00000 -0.00000 -0.00000 -3.10097 D102 0.03020 -0.00000 0.00000 -0.00000 0.00000 0.03020 D103 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03132 -0.00000 -0.00000 -0.00001 -0.00001 -0.03133 D106 3.09893 0.00000 -0.00000 0.00001 0.00000 3.09893 D107 -3.13152 -0.00000 -0.00000 -0.00001 -0.00001 -3.13154 D108 -0.00128 0.00000 -0.00000 0.00000 0.00000 -0.00128 D109 3.14044 0.00000 -0.00000 0.00001 0.00001 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 -0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D116 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00118 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13146 0.00000 0.00000 0.00002 0.00002 3.13148 D122 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00961 0.00000 0.00000 0.00001 0.00001 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00001 -0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000793 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-6.470212D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974809 6.693986 2 9 0 -2.038127 10.787574 2.824733 3 9 0 2.440953 9.512504 0.035175 4 8 0 1.047970 8.396736 4.481082 5 7 0 1.087975 11.138972 5.108268 6 7 0 2.083433 10.848604 5.970980 7 7 0 2.747611 12.428218 4.491501 8 7 0 -0.526368 7.362078 6.472267 9 7 0 3.815204 4.285661 11.925258 10 6 0 3.051703 11.648958 5.561414 11 6 0 1.503429 12.072355 4.231457 12 6 0 -0.148046 10.400017 5.135558 13 6 0 -0.088698 9.166174 4.191895 14 6 0 -1.387580 8.313186 4.362792 15 6 0 -1.368429 7.090120 3.438885 16 6 0 -1.515889 7.867160 5.790921 17 6 0 -2.201057 7.295002 8.054212 18 6 0 -0.886100 7.039112 7.760488 19 6 0 3.019296 4.756742 11.220347 20 6 0 0.115051 6.461030 8.663578 21 6 0 -0.087339 6.431023 10.051196 22 6 0 0.859925 5.870597 10.893307 23 6 0 2.038719 5.334197 10.354944 24 6 0 2.256699 5.368083 8.970802 25 6 0 1.300324 5.927675 8.137062 26 6 0 0.048406 9.649369 2.757052 27 6 0 1.189594 9.340270 2.017452 28 6 0 1.330604 9.824699 0.724687 29 6 0 0.366479 10.621285 0.122453 30 6 0 -0.777351 10.936667 0.850058 31 6 0 -0.915588 10.450053 2.140787 32 1 0 4.011531 11.675312 6.058799 33 1 0 0.873534 12.455482 3.441209 34 1 0 0.878942 7.970449 5.343522 35 1 0 -2.246652 8.942991 4.115843 36 1 0 -2.738745 7.101015 8.971625 37 1 0 -0.984016 6.867052 10.480756 38 1 0 0.700929 5.852408 11.966635 39 1 0 3.171323 4.953874 8.558905 40 1 0 1.460984 5.950380 7.064550 41 1 0 1.965243 8.729725 2.462905 42 1 0 0.512660 10.983752 -0.889336 43 1 0 -1.563607 11.555369 0.430295 44 1 0 -0.969536 11.061114 4.855787 45 1 0 -0.295116 10.072927 6.166302 46 1 0 -0.483424 6.483223 3.642190 47 1 0 -2.259546 6.476112 3.593539 48 1 0 -1.340576 7.402902 2.391833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878571 0.000000 3 F 8.733022 5.428591 0.000000 4 O 4.629186 4.240706 4.790765 0.000000 5 N 5.404257 3.887226 5.496565 2.813329 0.000000 6 N 5.880728 5.185542 6.094814 3.050186 1.348896 7 N 7.594331 5.326642 5.334255 4.375127 2.190194 8 N 2.554234 5.227231 7.407124 2.741145 4.327993 9 N 9.347177 12.623625 13.060724 8.942834 10.043754 10 C 7.166440 5.842754 5.956238 3.969762 2.078859 11 C 6.565027 4.021461 5.004056 3.712133 1.346329 12 C 4.052366 3.010401 5.788308 2.423206 1.440329 13 C 4.016555 2.880684 4.878259 1.402740 2.473101 14 C 2.852413 2.985202 5.901211 2.439852 3.830036 15 C 3.745348 3.807472 5.653722 2.938095 5.021351 16 C 1.737268 4.195214 7.175818 2.927371 4.236848 17 C 1.715933 6.290632 9.527357 4.953509 5.854266 18 C 2.542637 6.303952 8.767406 4.042063 5.266887 19 C 8.187107 11.508031 12.167983 7.909069 9.045461 20 C 3.981206 7.579397 9.443021 4.702188 5.955666 21 C 4.702654 8.660651 10.780003 6.014909 6.926664 22 C 6.077075 9.883181 11.561236 6.894446 7.827801 23 C 6.762006 10.152048 11.140811 6.697984 7.882065 24 C 6.290523 9.251517 9.851680 5.548996 7.041892 25 C 4.973165 7.936290 8.932671 4.418839 6.031277 26 C 5.250956 2.377753 3.626518 2.353826 2.971168 27 C 6.422957 3.628302 2.350529 2.641929 3.577542 28 C 7.600979 4.084810 1.343789 4.028580 4.582790 29 C 7.841921 3.621063 2.353818 4.940717 5.064277 30 C 6.917144 2.347579 3.612445 4.792429 4.653248 31 C 5.584526 1.357128 4.071728 3.680849 3.646206 32 H 7.950087 6.917052 6.590030 4.692648 3.120632 33 H 6.755068 3.411704 4.766445 4.193468 2.135010 34 H 4.103611 4.773865 5.744246 0.976778 3.184114 35 H 2.854093 2.261179 6.240981 3.359513 4.114241 36 H 2.453035 7.201795 10.606823 6.015237 6.773065 37 H 4.428903 8.665814 11.306591 6.516517 7.169804 38 H 6.780364 10.743959 12.600941 7.913757 8.668031 39 H 7.116244 9.697997 9.693736 5.743742 7.382592 40 H 4.909289 7.322450 7.941107 3.581836 5.557667 41 H 6.564049 4.515820 2.594787 2.241720 3.684022 42 H 8.880981 4.509913 2.595691 5.985031 6.027134 43 H 7.355694 2.558909 4.512863 5.762480 5.393302 44 H 4.124460 2.311253 6.104747 3.362982 2.074406 45 H 3.460606 3.835999 6.737275 2.730103 2.041771 46 H 4.225134 4.648954 5.544284 2.590451 5.127834 47 H 3.521556 4.385065 6.631465 3.926346 5.936545 48 H 4.645031 3.482812 4.929931 3.325330 5.218726 6 7 8 9 10 6 N 0.000000 7 N 2.263884 0.000000 8 N 4.383858 6.348870 0.000000 9 N 9.029102 11.077081 7.618970 0.000000 10 C 1.321309 1.358099 5.657702 9.762151 0.000000 11 C 2.204520 1.319944 5.597143 11.188006 2.084516 12 C 2.424595 3.593500 3.340508 9.959555 3.461157 13 C 3.273204 4.333053 2.940479 9.943076 4.231066 14 C 4.589395 5.835226 2.469044 10.024012 5.680784 15 C 5.696758 6.822395 3.159816 10.332162 6.695200 16 C 4.677238 6.377239 1.303263 8.881317 5.934439 17 C 5.943467 7.970705 2.304698 7.761220 7.263778 18 C 5.150990 7.275479 1.375946 6.857774 6.449256 19 C 8.095831 10.207974 6.473312 1.162879 8.917803 20 C 5.511390 7.742347 2.454618 5.390911 6.720264 21 C 6.393390 8.655258 3.724022 4.831618 7.565617 22 C 7.106817 9.356756 4.867435 3.508649 8.162257 23 C 7.044845 9.230798 5.076136 2.592530 7.992514 24 C 6.250206 8.375598 4.238414 3.511323 7.190643 25 C 5.433297 7.592220 2.857596 4.834383 6.514167 26 C 3.988588 4.244529 4.400556 11.270055 4.569748 27 C 4.324859 4.252501 5.167509 11.428365 4.621381 28 C 5.398029 4.793236 6.522846 12.739975 5.448305 29 C 6.099579 5.293711 7.193034 13.832571 6.152141 30 C 5.866488 5.283010 6.667077 13.710853 6.112764 31 C 4.880916 4.781006 5.333742 12.494639 5.373775 32 H 2.099695 2.149600 6.274350 9.437204 1.081367 33 H 3.231973 2.148493 6.090139 12.139954 3.144864 34 H 3.182496 4.908113 1.902387 8.094352 4.277826 35 H 5.081587 6.101688 3.318343 10.928119 6.122459 36 H 6.804535 8.862884 3.348067 7.720390 8.114346 37 H 6.752784 8.984586 4.064785 5.637613 7.959497 38 H 7.925981 10.164045 5.828673 3.486419 8.952820 39 H 6.529066 8.519925 4.881232 3.491908 7.336444 40 H 5.057266 7.087904 2.508637 5.651559 6.104392 41 H 4.100025 4.290240 4.914628 10.616411 4.393527 42 H 7.039143 6.002908 8.269783 14.831893 6.964296 43 H 6.670802 5.986808 7.427314 14.625814 6.902046 44 H 3.257213 3.977293 4.061069 10.898529 4.124783 45 H 2.509447 4.196492 2.737845 9.140720 3.748461 46 H 5.573918 6.819376 2.963708 9.587320 6.547164 47 H 6.605481 7.829785 3.475042 10.541262 7.670739 48 H 6.033821 6.809969 4.161076 11.277653 6.882394 11 12 13 14 15 11 C 0.000000 12 C 2.518230 0.000000 13 C 3.313958 1.554474 0.000000 14 C 4.744105 2.547249 1.563294 0.000000 15 C 5.805032 3.914518 2.552398 1.532925 0.000000 16 C 5.406651 2.952264 2.506231 1.501651 2.481453 17 C 7.152606 4.730171 4.783392 3.914719 4.694304 18 C 6.595259 4.327894 4.230260 3.663207 4.348735 19 C 10.230378 8.882751 8.860127 8.893532 9.232981 20 C 7.284110 5.294503 5.230226 4.917839 5.467530 21 C 8.259814 6.318235 6.466255 6.131159 6.767441 22 C 9.124481 7.394818 7.527924 7.325650 7.875355 23 C 9.120658 7.595161 7.562614 7.517965 7.907200 24 C 8.244760 6.768476 6.539445 6.571770 6.834404 25 C 7.283686 5.577512 5.289764 5.211583 5.526879 26 C 3.187761 2.501870 1.520214 2.534924 3.003676 27 C 3.530525 3.554565 2.528349 3.632815 3.691494 28 C 4.168845 4.687556 3.803894 4.786335 4.704207 29 C 4.503573 5.044295 4.345675 5.136586 5.145653 30 C 4.233864 4.364576 3.844055 4.426548 4.674111 31 C 3.585304 3.091969 2.557173 3.118699 3.630326 32 H 3.128482 4.447565 5.156838 6.582608 7.538693 33 H 1.080761 2.852959 3.508413 4.808385 5.814938 34 H 4.295615 2.645894 1.921544 2.493276 3.074622 35 H 4.885631 2.750798 2.170797 1.093455 2.159324 36 H 8.073379 5.684236 5.842383 4.953418 5.699921 37 H 8.505075 6.461566 6.755541 6.299497 7.055883 38 H 9.958148 8.250159 8.488294 8.260492 8.862093 39 H 8.495967 7.238646 6.887815 7.048116 7.168508 40 H 6.745873 5.109723 4.582030 4.582212 4.738147 41 H 3.809754 3.794594 2.720031 3.876144 3.841120 42 H 5.328152 6.089058 5.429930 6.190936 6.118200 43 H 4.911498 5.047588 4.693958 5.099732 5.387778 44 H 2.743711 1.090947 2.192584 2.822927 4.235035 45 H 3.313020 1.091353 2.182451 2.746419 4.181859 46 H 5.960974 4.205223 2.766986 2.164608 1.092195 47 H 6.773836 4.715218 3.508140 2.174147 1.093167 48 H 5.768567 4.234720 2.813637 2.171521 1.093127 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227441 1.371446 0.000000 19 C 7.727954 6.612054 5.694906 0.000000 20 C 3.590171 2.535980 1.466988 4.228038 0.000000 21 C 4.717329 3.033515 2.501027 3.717702 1.402621 22 C 5.972027 4.411236 3.772080 2.451634 2.423869 23 C 6.315177 5.207094 4.265268 1.429652 2.798388 24 C 5.530773 4.942140 3.759573 2.452701 2.423959 25 C 4.146931 3.759802 2.481441 3.719220 1.402340 26 C 3.850668 6.217960 5.720237 10.217208 6.712451 27 C 4.871218 7.219564 6.525818 10.442692 7.322271 28 C 6.131982 8.520207 7.885161 11.776873 8.707343 29 C 6.577236 8.976034 8.528804 12.829401 9.503775 30 C 5.863398 8.196859 7.934532 12.654994 9.048690 31 C 4.511671 6.824615 6.573920 11.416458 7.715006 32 H 6.717600 7.859074 6.955349 8.688655 7.011146 33 H 5.681829 7.573866 7.147695 11.153021 7.986356 34 H 2.438453 4.158180 3.134404 7.031791 3.726210 35 H 2.120687 4.269508 4.331200 9.784113 5.693827 36 H 3.492740 1.080919 2.214267 6.611157 2.940855 37 H 4.824693 2.748172 2.727462 4.585511 2.162161 38 H 6.863888 5.080320 4.649580 2.670628 3.409378 39 H 6.174053 5.882012 4.631239 2.673059 3.409292 40 H 3.762705 4.024672 2.679267 4.596058 2.151555 41 H 4.892646 7.118932 6.249217 9.674110 6.857006 42 H 7.645521 10.047796 9.609172 13.845696 10.576922 43 H 6.507033 8.756779 8.636396 13.551736 9.826349 44 H 3.372584 5.092168 4.961931 9.806300 6.069298 45 H 2.548844 3.861824 3.477747 8.049256 4.410263 46 H 2.756503 4.803663 4.175109 8.525153 5.056975 47 H 2.704908 4.535593 4.423436 9.433483 5.598592 48 H 3.435123 5.728404 5.400125 10.195750 6.506978 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791345 2.428894 1.401611 0.000000 25 C 2.417204 2.791791 2.411731 1.386694 0.000000 26 C 7.973751 9.007571 8.961586 7.862357 6.660541 27 C 8.639174 9.535624 9.288887 8.078741 7.007688 28 C 10.025536 10.920499 10.649314 9.418996 8.374426 29 C 10.786296 11.782352 11.638452 10.462425 9.334666 30 C 10.268295 11.367172 11.386869 10.303449 9.083345 31 C 8.911407 10.036457 10.117919 9.085094 7.830548 32 H 7.761606 8.185341 7.909399 7.165217 6.686191 33 H 8.994959 9.944579 9.993502 9.095095 8.052666 34 H 5.046357 5.933789 5.780074 4.672010 3.486309 35 H 6.797134 8.063774 8.385356 7.525342 6.151697 36 H 2.940122 4.261129 5.278199 5.287487 4.288041 37 H 1.085667 2.136174 3.391520 3.876740 3.404929 38 H 2.150597 1.085192 2.157724 3.410280 3.876927 39 H 3.876568 3.410627 2.157126 1.085249 2.151018 40 H 3.398290 3.876470 3.397080 2.146166 1.084716 41 H 8.190194 8.970397 8.591815 7.330641 6.363148 42 H 11.865184 12.848955 12.675969 11.480407 10.375943 43 H 11.000001 12.151740 12.254730 11.216841 9.963298 44 H 7.014862 8.169459 8.490460 7.729977 6.501633 45 H 5.329074 6.429485 6.741445 6.042561 4.859263 46 H 6.421446 7.399905 7.262406 6.094745 4.867675 47 H 6.813358 7.961430 8.092938 7.109089 5.798022 48 H 7.821828 8.914328 8.894399 7.769409 6.492943 26 27 28 29 30 26 C 0.000000 27 C 1.394583 0.000000 28 C 2.409415 1.387730 0.000000 29 C 2.826111 2.430954 1.388082 0.000000 30 C 2.444511 2.789294 2.386559 1.391841 0.000000 31 C 1.396481 2.382985 2.727963 2.397224 1.386320 32 H 5.541871 5.454194 6.250191 7.045394 7.114068 33 H 3.003860 3.439699 3.809124 3.825640 3.427285 34 H 3.193492 3.610493 4.997588 5.877849 5.633203 35 H 2.759089 4.045846 5.007406 5.058882 4.098651 36 H 7.272086 8.294976 9.591144 10.017113 9.193429 37 H 8.274224 9.081240 10.453996 11.100114 10.457286 38 H 9.982941 10.554157 11.939723 12.772575 12.313134 39 H 8.090846 8.121473 9.406814 10.543264 10.526735 40 H 5.850850 6.085903 7.431098 8.438484 8.276057 41 H 2.146284 1.082971 2.150148 3.407604 3.872169 42 H 3.910532 3.407153 2.148839 1.084652 2.166065 43 H 3.412509 3.873739 3.385018 2.166221 1.084986 44 H 2.726521 3.959709 4.887264 4.937897 4.012267 45 H 3.452592 4.467003 5.684695 6.104630 5.407499 46 H 3.330284 3.688018 4.792492 5.498585 5.264556 47 H 4.011971 4.752264 5.686169 6.010566 5.442439 48 H 2.666321 3.208631 3.972364 4.292098 3.896381 31 32 33 34 35 31 C 0.000000 32 H 6.413156 0.000000 33 H 2.985598 4.160224 0.000000 34 H 4.430157 4.904156 4.871791 0.000000 35 H 2.818477 7.099684 4.746396 3.496051 0.000000 36 H 7.823062 8.658809 8.503197 5.196797 5.216670 37 H 9.077316 8.223659 9.178031 5.574879 6.812921 38 H 10.968079 8.931339 10.784862 6.955818 8.937274 39 H 9.386323 7.220402 9.367217 4.969247 8.062773 40 H 7.080861 6.347572 7.469274 2.716871 5.603317 41 H 3.370827 5.078802 4.003770 3.170884 4.529652 42 H 3.392105 7.810053 4.588011 6.932726 6.068800 43 H 2.137156 7.923169 3.976866 6.554198 4.568844 44 H 2.783439 5.160959 2.709648 3.634140 2.581664 45 H 4.090475 4.596346 3.803740 2.544758 3.047890 46 H 4.263416 7.280275 6.127773 2.638638 3.063296 47 H 4.439473 8.510910 6.752204 3.891734 2.521599 48 H 3.086870 7.768216 5.615339 3.736421 2.482954 36 37 38 39 40 36 H 0.000000 37 H 2.326218 0.000000 38 H 4.728685 2.465031 0.000000 39 H 6.301544 4.961916 4.303816 0.000000 40 H 4.753801 4.299858 4.961624 2.480198 0.000000 41 H 8.194121 8.743776 10.009911 7.271375 5.399460 42 H 11.085389 12.184674 13.843487 11.519427 9.460363 43 H 9.704459 11.105315 13.066715 11.492328 9.196598 44 H 5.979349 7.016456 8.971356 8.255797 6.075004 45 H 4.761661 5.419108 7.242151 6.629137 4.570135 46 H 5.819881 6.867598 8.431903 6.314283 3.972052 47 H 5.435434 7.015238 8.902929 7.514413 5.115335 48 H 6.733474 8.114491 9.912044 8.024199 5.638515 41 42 43 44 45 41 H 0.000000 42 H 4.292804 0.000000 43 H 4.956668 2.525680 0.000000 44 H 4.446818 5.933745 4.492459 0.000000 45 H 4.541868 7.159898 6.058753 1.774488 0.000000 46 H 3.526110 6.463875 6.099978 4.760904 4.392331 47 H 4.919954 6.935425 6.024060 4.927438 4.838923 48 H 3.562857 5.198369 4.597864 4.426201 4.740110 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773109 1.774132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334374 0.0738685 0.0661306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694249791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150479756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000025 0.000048 -0.000052 Rot= 1.000000 -0.000002 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2849 1477. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2584 2492. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 5 cycles NFock= 5 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 -0.000001943 -0.000004321 -0.000003257 2 9 -0.000001330 -0.000000934 -0.000000366 3 9 0.000002122 0.000003101 0.000002044 4 8 -0.000000721 0.000000376 0.000003597 5 7 -0.000002409 -0.000000029 0.000002423 6 7 -0.000004420 0.000003477 0.000002938 7 7 -0.000004251 0.000005206 0.000005981 8 7 0.000001565 -0.000000951 -0.000001211 9 7 0.000000019 0.000000620 0.000001900 10 6 -0.000000066 0.000000235 -0.000001502 11 6 -0.000001977 -0.000000764 -0.000000841 12 6 -0.000000934 0.000001705 0.000000370 13 6 -0.000002505 -0.000003442 0.000000675 14 6 0.000003706 0.000003039 -0.000001710 15 6 0.000001876 -0.000002039 -0.000002520 16 6 0.000001400 -0.000001195 -0.000000458 17 6 0.000000419 -0.000002070 -0.000000410 18 6 -0.000000599 -0.000002085 -0.000002925 19 6 -0.000000596 0.000002875 -0.000000342 20 6 -0.000000954 -0.000000966 -0.000000176 21 6 -0.000000977 -0.000001295 -0.000000237 22 6 -0.000001761 -0.000000669 0.000000048 23 6 0.000000283 -0.000000489 0.000001024 24 6 0.000000506 0.000000895 0.000000003 25 6 0.000001555 -0.000000134 -0.000000306 26 6 0.000001479 -0.000000112 -0.000000938 27 6 0.000000360 0.000001406 0.000001338 28 6 0.000002234 0.000002215 -0.000000182 29 6 0.000001271 0.000001054 0.000000750 30 6 0.000000549 0.000000174 -0.000000191 31 6 0.000001582 -0.000001045 -0.000001642 32 1 -0.000003289 0.000002985 0.000003314 33 1 -0.000001842 0.000001110 0.000001456 34 1 0.000000280 0.000001154 -0.000002242 35 1 0.000000769 -0.000002532 -0.000001621 36 1 -0.000000700 -0.000003345 -0.000002165 37 1 -0.000001528 -0.000002150 -0.000001490 38 1 -0.000001506 -0.000001167 -0.000000422 39 1 0.000001318 0.000001803 0.000001177 40 1 0.000000899 0.000000884 0.000000222 41 1 0.000001853 0.000002270 0.000001050 42 1 0.000001922 0.000001555 0.000000629 43 1 0.000000355 -0.000000539 -0.000000211 44 1 -0.000001729 -0.000001379 0.000000193 45 1 -0.000001893 -0.000001450 -0.000000508 46 1 0.000003468 -0.000000596 -0.000000678 47 1 0.000003122 -0.000001676 -0.000001739 48 1 0.000003020 -0.000000763 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005981 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005046 RMS 0.000000621 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.63D-10 DEPred=-6.47D-10 R= 5.62D-01 Trust test= 5.62D-01 RLast= 4.09D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00285 0.00334 0.00387 0.00860 Eigenvalues --- 0.01006 0.01196 0.01295 0.01627 0.01678 Eigenvalues --- 0.01803 0.01885 0.02054 0.02064 0.02103 Eigenvalues --- 0.02126 0.02136 0.02168 0.02170 0.02175 Eigenvalues --- 0.02191 0.02199 0.02204 0.02211 0.02217 Eigenvalues --- 0.02228 0.02241 0.02244 0.02257 0.02355 Eigenvalues --- 0.02425 0.02498 0.02573 0.03210 0.04280 Eigenvalues --- 0.04583 0.04723 0.05074 0.05350 0.05517 Eigenvalues --- 0.05553 0.05653 0.05924 0.06006 0.06214 Eigenvalues --- 0.07213 0.08291 0.08743 0.09581 0.12574 Eigenvalues --- 0.14895 0.15568 0.15852 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16018 Eigenvalues --- 0.16021 0.16049 0.16140 0.16421 0.18082 Eigenvalues --- 0.19211 0.19846 0.21145 0.22036 0.22431 Eigenvalues --- 0.22772 0.22969 0.23276 0.23512 0.23715 Eigenvalues --- 0.24078 0.24608 0.24696 0.24901 0.24979 Eigenvalues --- 0.25007 0.25065 0.25250 0.25643 0.25901 Eigenvalues --- 0.26599 0.28605 0.29187 0.30384 0.30746 Eigenvalues --- 0.31097 0.33365 0.34034 0.34437 0.34485 Eigenvalues --- 0.34536 0.34681 0.34802 0.35013 0.35295 Eigenvalues --- 0.35361 0.35375 0.35391 0.35432 0.35438 Eigenvalues --- 0.35647 0.35906 0.35920 0.36106 0.36462 Eigenvalues --- 0.39885 0.41006 0.41662 0.42262 0.42334 Eigenvalues --- 0.42992 0.43987 0.45367 0.46093 0.46514 Eigenvalues --- 0.46758 0.46927 0.47097 0.47248 0.47537 Eigenvalues --- 0.47760 0.47852 0.48326 0.50667 0.52282 Eigenvalues --- 0.52838 0.53345 0.54146 0.56135 0.59562 Eigenvalues --- 0.63988 0.65614 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.03938155D-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= 2.50542016D-03 Quartic linear search produced a step of -0.30213. Iteration 1 RMS(Cart)= 0.00007291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24264 0.00000 -0.00000 0.00000 0.00000 3.24264 R3 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 -0.00000 0.00000 0.00000 2.54905 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 -0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 -0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 -0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 -0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 -0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 -0.00000 -0.00000 -0.00000 2.04234 R18 2.93753 0.00000 0.00000 -0.00000 -0.00000 2.93753 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 R21 2.95420 -0.00001 -0.00000 -0.00000 -0.00001 2.95419 R22 2.87279 0.00000 -0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 -0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 -0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 -0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 -0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 -0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 -0.00000 0.00000 0.00000 2.05161 R37 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R38 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R39 2.64866 0.00000 -0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 -0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 -0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 -0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62310 -0.00000 -0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 -0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R51 2.05033 -0.00000 -0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 -0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 -0.00000 0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 -0.00000 0.00000 0.00000 2.25601 A6 1.78458 0.00000 -0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 -0.00000 -0.00000 -0.00000 2.01271 A10 2.12074 -0.00000 -0.00000 0.00000 0.00000 2.12074 A11 2.14971 0.00000 0.00000 -0.00000 0.00000 2.14971 A12 1.92781 -0.00000 -0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 -0.00000 0.00000 0.00000 2.14375 A14 2.21162 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 0.00000 1.94224 A16 1.90756 -0.00000 -0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00001 -0.00001 1.86220 A18 1.93271 -0.00000 -0.00000 0.00001 0.00001 1.93271 A19 1.91835 -0.00000 -0.00000 -0.00000 -0.00001 1.91835 A20 1.89901 0.00000 -0.00000 -0.00000 -0.00000 1.89901 A21 1.91896 -0.00000 0.00000 -0.00001 -0.00000 1.91895 A22 1.92990 -0.00000 -0.00000 0.00000 -0.00000 1.92989 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 -0.00000 0.00001 0.00001 1.90090 A26 1.93001 -0.00000 0.00000 -0.00001 -0.00000 1.93001 A27 1.93807 0.00000 0.00000 -0.00000 -0.00000 1.93807 A28 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91483 -0.00000 -0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 -0.00000 -0.00000 0.00000 0.00000 1.91055 A32 1.89519 0.00000 -0.00000 0.00001 0.00001 1.89520 A33 1.91907 -0.00000 -0.00000 0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 -0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 -0.00000 0.00001 0.00000 1.92765 A36 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 0.00000 1.89336 A39 1.98140 0.00000 -0.00000 0.00000 0.00000 1.98141 A40 2.15168 0.00000 -0.00000 0.00001 0.00000 2.15169 A41 2.15010 -0.00000 0.00000 -0.00001 -0.00001 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10996 0.00000 -0.00000 0.00001 0.00001 2.10997 A44 2.24623 -0.00000 0.00000 -0.00001 -0.00001 2.24622 A45 1.99040 0.00000 -0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 -0.00000 0.00000 0.00000 2.08338 A47 2.20934 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 -0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00001 -0.00000 2.09672 A53 2.07891 0.00000 -0.00000 0.00001 0.00001 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10324 0.00000 -0.00000 0.00000 0.00000 2.10324 A56 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 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0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 -0.00000 0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 -0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 -0.00000 0.00001 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 -0.00000 0.00000 0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.767635D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974803 6.693973 2 9 0 -2.038143 10.787570 2.824706 3 9 0 2.440950 9.512494 0.035171 4 8 0 1.047967 8.396776 4.481093 5 7 0 1.087940 11.138987 5.108310 6 7 0 2.083352 10.848629 5.971079 7 7 0 2.747616 12.428216 4.491612 8 7 0 -0.526358 7.362083 6.472249 9 7 0 3.815198 4.285619 11.925230 10 6 0 3.051658 11.648949 5.561534 11 6 0 1.503448 12.072346 4.231501 12 6 0 -0.148086 10.400036 5.135551 13 6 0 -0.088709 9.166194 4.191889 14 6 0 -1.387574 8.313184 4.362777 15 6 0 -1.368388 7.090109 3.438884 16 6 0 -1.515884 7.867166 5.790908 17 6 0 -2.201037 7.295019 8.054204 18 6 0 -0.886084 7.039121 7.760471 19 6 0 3.019303 4.756728 11.220322 20 6 0 0.115068 6.461037 8.663559 21 6 0 -0.087268 6.431139 10.051187 22 6 0 0.859992 5.870704 10.893298 23 6 0 2.038729 5.334191 10.354922 24 6 0 2.256657 5.367972 8.970769 25 6 0 1.300285 5.927573 8.137030 26 6 0 0.048397 9.649378 2.757042 27 6 0 1.189588 9.340276 2.017447 28 6 0 1.330597 9.824692 0.724678 29 6 0 0.366469 10.621266 0.122433 30 6 0 -0.777363 10.936650 0.850033 31 6 0 -0.915600 10.450049 2.140766 32 1 0 4.011461 11.675304 6.058967 33 1 0 0.873597 12.455471 3.441218 34 1 0 0.878923 7.970466 5.343518 35 1 0 -2.246655 8.942973 4.115813 36 1 0 -2.738716 7.101031 8.971623 37 1 0 -0.983899 6.867262 10.480750 38 1 0 0.701040 5.852599 11.966633 39 1 0 3.171238 4.953677 8.558865 40 1 0 1.460902 5.950202 7.064510 41 1 0 1.965239 8.729741 2.462909 42 1 0 0.512649 10.983723 -0.889361 43 1 0 -1.563623 11.555344 0.430263 44 1 0 -0.969567 11.061136 4.855762 45 1 0 -0.295186 10.072938 6.166289 46 1 0 -0.483373 6.483232 3.642206 47 1 0 -2.259493 6.476083 3.593538 48 1 0 -1.340532 7.402877 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878580 0.000000 3 F 8.733009 5.428591 0.000000 4 O 4.629171 4.240707 4.790767 0.000000 5 N 5.404222 3.887254 5.496622 2.813311 0.000000 6 N 5.880654 5.185568 6.094927 3.050190 1.348897 7 N 7.594296 5.326705 5.334356 4.375092 2.190194 8 N 2.554235 5.227240 7.407102 2.741129 4.327966 9 N 9.347173 12.623649 13.060715 8.942838 10.043753 10 C 7.166374 5.842798 5.956349 3.969730 2.078861 11 C 6.565013 4.021516 5.004092 3.712085 1.346329 12 C 4.052346 3.010399 5.788326 2.423202 1.440331 13 C 4.016546 2.880685 4.878258 1.402739 2.473104 14 C 2.852415 2.985212 5.901196 2.439846 3.830033 15 C 3.745354 3.807493 5.653695 2.938087 5.021349 16 C 1.737267 4.195220 7.175802 2.927359 4.236821 17 C 1.715934 6.290636 9.527336 4.953486 5.854208 18 C 2.542637 6.303958 8.767382 4.042042 5.266842 19 C 8.187104 11.508049 12.167967 7.909066 9.045445 20 C 3.981206 7.579408 9.442997 4.702171 5.955627 21 C 4.702656 8.660626 10.779945 6.014851 6.926542 22 C 6.077076 9.883165 11.561185 6.894400 7.827698 23 C 6.762003 10.152064 11.140793 6.697978 7.882043 24 C 6.290518 9.251564 9.851697 5.549033 7.041953 25 C 4.973160 7.936338 8.932687 4.418880 6.031340 26 C 5.250950 2.377753 3.626517 2.353828 2.971203 27 C 6.422946 3.628302 2.350528 2.641931 3.577587 28 C 7.600969 4.084809 1.343790 4.028583 4.582847 29 C 7.841916 3.621063 2.353818 4.940720 5.064339 30 C 6.917145 2.347578 3.612445 4.792431 4.653302 31 C 5.584527 1.357128 4.071728 3.680850 3.646248 32 H 7.950005 6.917097 6.590172 4.692624 3.120634 33 H 6.755088 3.411776 4.766431 4.193418 2.135011 34 H 4.103584 4.773863 5.744242 0.976776 3.184107 35 H 2.854103 2.261189 6.240964 3.359508 4.114250 36 H 2.453039 7.201803 10.606802 6.015212 6.773002 37 H 4.428905 8.665752 11.306501 6.516423 7.169606 38 H 6.780369 10.743925 12.600870 7.913691 8.667883 39 H 7.116238 9.698070 9.693786 5.743817 7.382718 40 H 4.909277 7.322526 7.941160 3.581938 5.557815 41 H 6.564033 4.515820 2.594786 2.241723 3.684056 42 H 8.880977 4.509912 2.595692 5.985035 6.027199 43 H 7.355698 2.558907 4.512863 5.762481 5.393354 44 H 4.124467 2.311252 6.104753 3.362980 2.074410 45 H 3.460557 3.835984 6.737295 2.730103 2.041768 46 H 4.225136 4.648972 5.544257 2.590441 5.127820 47 H 3.521565 4.385091 6.631435 3.926335 5.936541 48 H 4.645040 3.482842 4.929900 3.325326 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383806 6.348821 0.000000 9 N 9.029081 11.077016 7.618972 0.000000 10 C 1.321309 1.358098 5.657634 9.762082 0.000000 11 C 2.204519 1.319945 5.597111 11.187974 2.084516 12 C 2.424595 3.593503 3.340510 9.959591 3.461158 13 C 3.273218 4.333055 2.940475 9.943091 4.231065 14 C 4.589384 5.835228 2.469040 10.024012 5.680769 15 C 5.696753 6.822398 3.159793 10.332125 6.695183 16 C 4.677187 6.377207 1.303264 8.881319 5.934386 17 C 5.943361 7.970630 2.304698 7.761212 7.263672 18 C 5.150905 7.275408 1.375945 6.857773 6.449159 19 C 8.095790 10.207893 6.473313 1.162879 8.917715 20 C 5.511311 7.742266 2.454618 5.390909 6.720161 21 C 6.393207 8.655078 3.724011 4.831618 7.565408 22 C 7.106658 9.356585 4.867428 3.508649 8.162061 23 C 7.044792 9.230716 5.076137 2.592530 7.992420 24 C 6.250261 8.375615 4.238425 3.511322 7.190659 25 C 5.433353 7.592246 2.857611 4.834383 6.514187 26 C 3.988644 4.244580 4.400548 11.270065 4.569796 27 C 4.324945 4.252566 5.167493 11.428366 4.621453 28 C 5.398131 4.793337 6.522829 12.739974 5.448408 29 C 6.099676 5.293833 7.193023 13.832577 6.152252 30 C 5.866562 5.283119 6.667072 13.710865 6.112857 31 C 4.880971 4.781085 5.333740 12.494654 5.373839 32 H 2.099695 2.149600 6.274271 9.437108 1.081367 33 H 3.231973 2.148492 6.090126 12.139933 3.144864 34 H 3.182500 4.908085 1.902361 8.094365 4.277797 35 H 5.081584 6.101712 3.318347 10.928128 6.122462 36 H 6.804416 8.862800 3.348066 7.720371 8.114228 37 H 6.752513 8.984330 4.064760 5.637618 7.959204 38 H 7.925766 10.163816 5.828663 3.486419 8.952563 39 H 6.529210 8.520020 4.881250 3.491904 7.336550 40 H 5.057432 7.088025 2.508662 5.651561 6.104519 41 H 4.100109 4.290277 4.914606 10.616406 4.393582 42 H 7.039247 6.003042 8.269771 14.831897 6.964419 43 H 6.670871 5.986923 7.427312 14.625830 6.902139 44 H 3.257208 3.977306 4.061091 10.898577 4.124790 45 H 2.509431 4.196488 2.737844 9.140773 3.748454 46 H 5.573905 6.819356 2.963675 9.587268 6.547129 47 H 6.605464 7.829787 3.475015 10.541209 7.670716 48 H 6.033840 6.809998 4.161055 11.277615 6.882405 11 12 13 14 15 11 C 0.000000 12 C 2.518233 0.000000 13 C 3.313949 1.554474 0.000000 14 C 4.744106 2.547245 1.563291 0.000000 15 C 5.805030 3.914515 2.552395 1.532925 0.000000 16 C 5.406631 2.952251 2.506224 1.501649 2.481449 17 C 7.152561 4.730145 4.783378 3.914718 4.694303 18 C 6.595214 4.327885 4.230251 3.663202 4.348716 19 C 10.230333 8.882777 8.860135 8.893530 9.232946 20 C 7.284060 5.294507 5.230223 4.917836 5.467505 21 C 8.259682 6.318174 6.466212 6.131142 6.767427 22 C 9.124360 7.394777 7.527893 7.325638 7.875336 23 C 9.120611 7.595182 7.562620 7.517962 7.907167 24 C 8.244793 6.768556 6.539489 6.571779 6.834359 25 C 7.283726 5.577596 5.289811 5.211594 5.526833 26 C 3.187786 2.501879 1.520214 2.534919 3.003671 27 C 3.530545 3.554579 2.528349 3.632803 3.691473 28 C 4.168889 4.687572 3.803894 4.786322 4.704187 29 C 4.503643 5.044310 4.345676 5.136578 5.145643 30 C 4.233938 4.364586 3.844056 4.426546 4.674113 31 C 3.585361 3.091975 2.557174 3.118699 3.630334 32 H 3.128482 4.447566 5.156841 6.582590 7.538675 33 H 1.080761 2.852966 3.508403 4.808400 5.814947 34 H 4.295583 2.645904 1.921542 2.493254 3.074584 35 H 4.885656 2.750797 2.170793 1.093455 2.159326 36 H 8.073331 5.684209 5.842369 4.953418 5.699922 37 H 8.504875 6.461441 6.755459 6.299463 7.055875 38 H 9.957981 8.250084 8.488243 8.260473 8.862081 39 H 8.496061 7.238772 6.887891 7.048136 7.168456 40 H 6.745991 5.109867 4.582123 4.582233 4.738084 41 H 3.809748 3.794607 2.720031 3.876129 3.841092 42 H 5.328227 6.089074 5.429931 6.190928 6.118189 43 H 4.911581 5.047595 4.693958 5.099732 5.387786 44 H 2.743730 1.090947 2.192588 2.822942 4.235051 45 H 3.313023 1.091353 2.182446 2.746398 4.181838 46 H 5.960950 4.205216 2.766983 2.164608 1.092196 47 H 6.773838 4.715214 3.508136 2.174146 1.093167 48 H 5.768584 4.234725 2.813639 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432961 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727955 6.612048 5.694904 0.000000 20 C 3.590171 2.535978 1.466988 4.228036 0.000000 21 C 4.717319 3.033521 2.501026 3.717703 1.402621 22 C 5.972021 4.411239 3.772080 2.451634 2.423869 23 C 6.315177 5.207088 4.265266 1.429652 2.798386 24 C 5.530782 4.942129 3.759572 2.452700 2.423958 25 C 4.146941 3.759791 2.481440 3.719219 1.402340 26 C 3.850661 6.217949 5.720227 10.217212 6.712444 27 C 4.871205 7.219547 6.525799 10.442686 7.322255 28 C 6.131969 8.520191 7.885142 11.776865 8.707326 29 C 6.577228 8.976024 8.528791 12.829399 9.503765 30 C 5.863394 8.196854 7.934526 12.655000 9.048687 31 C 4.511669 6.824611 6.573917 11.416466 7.715006 32 H 6.717537 7.858944 6.955232 8.688536 7.011017 33 H 5.681831 7.573856 7.147676 11.152989 7.986330 34 H 2.438427 4.158149 3.134377 7.031797 3.726195 35 H 2.120690 4.269515 4.331205 9.784120 5.693833 36 H 3.492739 1.080919 2.214264 6.611141 2.940846 37 H 4.824670 2.748186 2.727457 4.585515 2.162158 38 H 6.863878 5.080328 4.649581 2.670628 3.409378 39 H 6.174069 5.881999 4.631239 2.673056 3.409292 40 H 3.762721 4.024653 2.679263 4.596060 2.151553 41 H 4.892630 7.118909 6.249192 9.674098 6.856983 42 H 7.645512 10.047786 9.609159 13.845693 10.576911 43 H 6.507031 8.756778 8.636393 13.551744 9.826349 44 H 3.372596 5.092169 4.961946 9.806338 6.069322 45 H 2.548812 3.861778 3.477733 8.049297 4.410272 46 H 2.756496 4.803655 4.175081 8.525104 5.056937 47 H 2.704903 4.535595 4.423415 9.433436 5.598561 48 H 3.435121 5.728404 5.400108 10.195713 6.506954 21 22 23 24 25 21 C 0.000000 22 C 1.385836 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791346 2.428895 1.401612 0.000000 25 C 2.417205 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007537 8.961587 7.862394 6.660580 27 C 8.639122 9.535581 9.288878 8.078770 7.007717 28 C 10.025484 10.920455 10.649304 9.419021 8.374451 29 C 10.786251 11.782315 11.638447 10.462455 9.334695 30 C 10.268257 11.367142 11.386872 10.303485 9.083381 31 C 8.911371 10.036431 10.117926 9.085133 7.830588 32 H 7.761358 8.185102 7.909274 7.165219 6.686197 33 H 8.994862 9.944488 9.993472 9.095132 8.052712 34 H 5.046306 5.933753 5.780076 4.672053 3.486355 35 H 6.797126 8.063770 8.385362 7.525359 6.151715 36 H 2.940134 4.261131 5.278183 5.287461 4.288015 37 H 1.085667 2.136178 3.391521 3.876740 3.404928 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410627 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190136 8.970347 8.591800 7.330665 6.363172 42 H 11.865139 12.848917 12.675963 11.480435 10.375970 43 H 10.999968 12.151714 12.254736 11.216878 9.963335 44 H 7.014825 8.169438 8.490495 7.730066 6.501724 45 H 5.329012 6.429450 6.741479 6.042658 4.859362 46 H 6.421422 7.399876 7.262359 6.094682 4.867611 47 H 6.813356 7.961418 8.092895 7.109018 5.797948 48 H 7.821811 8.914306 8.894365 7.769367 6.492902 26 27 28 29 30 26 C 0.000000 27 C 1.394583 0.000000 28 C 2.409414 1.387730 0.000000 29 C 2.826111 2.430954 1.388082 0.000000 30 C 2.444511 2.789294 2.386558 1.391841 0.000000 31 C 1.396481 2.382986 2.727963 2.397225 1.386320 32 H 5.541928 5.454283 6.250315 7.045524 7.114172 33 H 3.003867 3.439683 3.809126 3.825680 3.427350 34 H 3.193489 3.610490 4.997584 5.877846 5.633199 35 H 2.759081 4.045832 5.007390 5.058870 4.098645 36 H 7.272075 8.294959 9.591128 10.017104 9.193427 37 H 8.274144 9.081153 10.453910 11.100035 10.457212 38 H 9.982888 10.554093 11.939658 12.772518 12.313085 39 H 8.090914 8.121536 9.406872 10.543324 10.526800 40 H 5.850927 6.085972 7.431159 8.438546 8.276124 41 H 2.146283 1.082971 2.150149 3.407604 3.872168 42 H 3.910532 3.407154 2.148840 1.084652 2.166065 43 H 3.412509 3.873739 3.385018 2.166221 1.084986 44 H 2.726525 3.959715 4.887270 4.937903 4.012269 45 H 3.452595 4.467016 5.684710 6.104641 5.407501 46 H 3.330281 3.687999 4.792474 5.498577 5.264560 47 H 4.011967 4.752244 5.686149 6.010556 5.442443 48 H 2.666321 3.208610 3.972343 4.292089 3.896388 31 32 33 34 35 31 C 0.000000 32 H 6.413226 0.000000 33 H 2.985652 4.160223 0.000000 34 H 4.430153 4.904130 4.871760 0.000000 35 H 2.818474 7.099682 4.746441 3.496035 0.000000 36 H 7.823060 8.658661 8.503188 5.196765 5.216681 37 H 9.077244 8.223323 9.177875 5.574793 6.812896 38 H 10.968033 8.931030 10.784730 6.955765 8.937264 39 H 9.386392 7.220508 9.367304 4.969325 8.062801 40 H 7.080935 6.347697 7.469384 2.716980 5.603344 41 H 3.370827 5.078878 4.003728 3.170881 4.529637 42 H 3.392105 7.810200 4.588054 6.932723 6.068788 43 H 2.137156 7.923273 3.976949 6.554194 4.568840 44 H 2.783440 5.160963 2.709679 3.634152 2.581684 45 H 4.090471 4.596335 3.803752 2.544774 3.047868 46 H 4.263423 7.280239 6.127757 2.638593 3.063297 47 H 4.439482 8.510881 6.752225 3.891692 2.521603 48 H 3.086884 7.768228 5.615362 3.736389 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326262 0.000000 38 H 4.728699 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753764 4.299854 4.961626 2.480203 0.000000 41 H 8.194098 8.743684 10.009841 7.271435 5.399530 42 H 11.085381 12.184594 13.843429 11.519485 9.460422 43 H 9.704462 11.105246 13.066670 11.492393 9.196663 44 H 5.979350 7.016357 8.971303 8.255925 6.075146 45 H 4.761614 5.418972 7.242081 6.629280 4.570295 46 H 5.819874 6.867583 8.431882 6.314211 3.971964 47 H 5.435440 7.015259 8.902933 7.514322 5.115226 48 H 6.733478 8.114477 9.912027 8.024151 5.638462 41 42 43 44 45 41 H 0.000000 42 H 4.292804 0.000000 43 H 4.956668 2.525681 0.000000 44 H 4.446823 5.933750 4.492459 0.000000 45 H 4.541885 7.159910 6.058750 1.774487 0.000000 46 H 3.526080 6.463867 6.099987 4.760915 4.392311 47 H 4.919925 6.935415 6.024072 4.927457 4.838896 48 H 3.562828 5.198359 4.597879 4.426222 4.740098 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773108 1.774132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334366 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694559532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150790457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000042 0.000023 -0.000036 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 5 cycles NFock= 5 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 -0.000001065 -0.000002811 -0.000002202 2 9 -0.000001427 -0.000001084 -0.000000054 3 9 0.000001769 0.000003291 0.000002183 4 8 0.000000414 0.000001127 0.000001001 5 7 -0.000002130 -0.000000668 0.000002365 6 7 -0.000003147 -0.000000184 0.000000191 7 7 -0.000002483 0.000000240 0.000001692 8 7 0.000000362 -0.000000394 -0.000001676 9 7 0.000000225 0.000001636 0.000001744 10 6 -0.000003078 0.000005514 0.000003048 11 6 -0.000002762 0.000002541 0.000001204 12 6 -0.000000246 0.000002501 0.000000715 13 6 -0.000001512 -0.000003030 0.000000175 14 6 0.000002824 0.000002542 -0.000002169 15 6 0.000001956 -0.000002722 -0.000002396 16 6 0.000001297 -0.000003622 -0.000000520 17 6 0.000000047 -0.000003522 -0.000000918 18 6 -0.000000352 -0.000001191 -0.000001751 19 6 -0.000001380 0.000001151 -0.000000301 20 6 -0.000000904 -0.000000536 -0.000000399 21 6 -0.000000873 -0.000001720 -0.000000179 22 6 -0.000001945 -0.000000311 -0.000000183 23 6 0.000000834 0.000000151 0.000000903 24 6 0.000000385 0.000001013 -0.000000002 25 6 0.000001517 0.000000020 -0.000000043 26 6 0.000001480 0.000000804 0.000000062 27 6 0.000000493 0.000001538 0.000001391 28 6 0.000002865 0.000001821 -0.000000739 29 6 0.000001227 0.000001185 0.000001107 30 6 0.000000396 0.000000173 -0.000000414 31 6 0.000001971 -0.000001015 -0.000001709 32 1 -0.000003374 0.000002828 0.000003201 33 1 -0.000002260 0.000000954 0.000001319 34 1 0.000000717 0.000000293 0.000000090 35 1 0.000000375 -0.000002627 -0.000001365 36 1 -0.000001026 -0.000003417 -0.000002146 37 1 -0.000001598 -0.000002298 -0.000001199 38 1 -0.000001626 -0.000001126 -0.000000423 39 1 0.000001294 0.000001870 0.000001024 40 1 0.000001109 0.000000726 0.000000095 41 1 0.000001871 0.000002202 0.000001024 42 1 0.000001965 0.000001526 0.000000559 43 1 0.000000405 -0.000000573 -0.000000261 44 1 -0.000001771 -0.000001354 -0.000000116 45 1 -0.000001964 -0.000001152 -0.000000310 46 1 0.000003065 -0.000000216 -0.000000778 47 1 0.000003082 -0.000001565 -0.000001836 48 1 0.000002979 -0.000000512 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005514 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002074 RMS 0.000000360 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= -2.73D-10 DEPred=-3.77D-10 R= 7.24D-01 Trust test= 7.24D-01 RLast= 2.64D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00313 0.00337 0.00373 0.00850 Eigenvalues --- 0.00996 0.01207 0.01322 0.01634 0.01684 Eigenvalues --- 0.01804 0.01885 0.02047 0.02064 0.02088 Eigenvalues --- 0.02125 0.02136 0.02169 0.02170 0.02177 Eigenvalues --- 0.02188 0.02199 0.02204 0.02212 0.02217 Eigenvalues --- 0.02227 0.02241 0.02244 0.02263 0.02361 Eigenvalues --- 0.02425 0.02499 0.02575 0.03210 0.04275 Eigenvalues --- 0.04575 0.04850 0.05086 0.05435 0.05527 Eigenvalues --- 0.05648 0.05656 0.05957 0.06242 0.06958 Eigenvalues --- 0.07264 0.08292 0.08862 0.09657 0.12520 Eigenvalues --- 0.14692 0.15550 0.15873 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16018 Eigenvalues --- 0.16022 0.16080 0.16189 0.16393 0.18139 Eigenvalues --- 0.19219 0.19842 0.21121 0.22034 0.22442 Eigenvalues --- 0.22743 0.22959 0.23298 0.23468 0.23679 Eigenvalues --- 0.24094 0.24663 0.24765 0.24904 0.24979 Eigenvalues --- 0.25011 0.25074 0.25493 0.25635 0.25899 Eigenvalues --- 0.26614 0.28622 0.29157 0.30404 0.30805 Eigenvalues --- 0.31236 0.33264 0.33933 0.34441 0.34489 Eigenvalues --- 0.34547 0.34640 0.34805 0.35002 0.35297 Eigenvalues --- 0.35361 0.35378 0.35393 0.35433 0.35441 Eigenvalues --- 0.35648 0.35911 0.35921 0.36062 0.36539 Eigenvalues --- 0.40164 0.41013 0.41658 0.41897 0.42321 Eigenvalues --- 0.42997 0.43742 0.45367 0.46154 0.46515 Eigenvalues --- 0.46691 0.46904 0.47012 0.47135 0.47441 Eigenvalues --- 0.47772 0.47855 0.48420 0.50694 0.51370 Eigenvalues --- 0.52456 0.53681 0.54082 0.56411 0.59777 Eigenvalues --- 0.64310 0.65583 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.17573705D-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= 2.59859312D-03 Quartic linear search produced a step of -0.23577. Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24264 0.00000 -0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54905 -0.00000 -0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 -0.00000 0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 -0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 -0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 -0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93753 0.00000 0.00000 0.00000 0.00000 2.93753 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95419 -0.00000 0.00000 -0.00001 -0.00001 2.95418 R22 2.87279 0.00000 -0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 -0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 -0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 -0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 -0.00000 -0.00000 -0.00000 2.05161 R37 2.65041 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 -0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 -0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 -0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 -0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25601 -0.00000 -0.00000 -0.00000 -0.00000 2.25601 A6 1.78458 -0.00000 -0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 -0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12074 -0.00000 -0.00000 -0.00000 -0.00000 2.12073 A11 2.14971 0.00000 -0.00000 0.00000 0.00000 2.14971 A12 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 -0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 0.00000 2.21161 A15 1.94224 -0.00000 -0.00000 0.00000 -0.00000 1.94224 A16 1.90757 0.00000 -0.00000 0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86220 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 0.00000 1.91895 A22 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 -0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90090 -0.00000 -0.00000 0.00000 -0.00000 1.90089 A26 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93807 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.91055 -0.00000 -0.00000 -0.00000 -0.00000 1.91054 A32 1.89520 0.00000 -0.00000 0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 -0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 -0.00000 0.00000 0.00000 1.89336 A39 1.98141 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3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 -0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 -0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 -0.00000 0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 -0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.030764D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974782 6.693969 2 9 0 -2.038126 10.787590 2.824721 3 9 0 2.440940 9.512466 0.035166 4 8 0 1.047963 8.396762 4.481095 5 7 0 1.087954 11.138980 5.108306 6 7 0 2.083376 10.848618 5.971060 7 7 0 2.747620 12.428212 4.491591 8 7 0 -0.526360 7.362088 6.472251 9 7 0 3.815202 4.285642 11.925237 10 6 0 3.051674 11.648948 5.561511 11 6 0 1.503449 12.072345 4.231495 12 6 0 -0.148072 10.400033 5.135558 13 6 0 -0.088708 9.166190 4.191894 14 6 0 -1.387577 8.313195 4.362781 15 6 0 -1.368410 7.090123 3.438879 16 6 0 -1.515888 7.867162 5.790908 17 6 0 -2.201045 7.294999 8.054200 18 6 0 -0.886089 7.039117 7.760470 19 6 0 3.019305 4.756743 11.220326 20 6 0 0.115065 6.461039 8.663561 21 6 0 -0.087293 6.431097 10.051185 22 6 0 0.859969 5.870667 10.893296 23 6 0 2.038731 5.334202 10.354925 24 6 0 2.256681 5.368028 8.970776 25 6 0 1.300307 5.927624 8.137037 26 6 0 0.048402 9.649376 2.757048 27 6 0 1.189586 9.340262 2.017447 28 6 0 1.330593 9.824675 0.724676 29 6 0 0.366469 10.621257 0.122435 30 6 0 -0.777356 10.936654 0.850040 31 6 0 -0.915590 10.450056 2.140775 32 1 0 4.011481 11.675300 6.058934 33 1 0 0.873588 12.455473 3.441222 34 1 0 0.878917 7.970450 5.343517 35 1 0 -2.246654 8.942991 4.115825 36 1 0 -2.738726 7.101006 8.971616 37 1 0 -0.983943 6.867182 10.480745 38 1 0 0.701000 5.852528 11.966628 39 1 0 3.171282 4.953771 8.558877 40 1 0 1.460941 5.950286 7.064520 41 1 0 1.965235 8.729721 2.462906 42 1 0 0.512650 10.983712 -0.889360 43 1 0 -1.563612 11.555356 0.430276 44 1 0 -0.969553 11.061135 4.855776 45 1 0 -0.295166 10.072933 6.166296 46 1 0 -0.483400 6.483236 3.642194 47 1 0 -2.259522 6.476108 3.593537 48 1 0 -1.340556 7.402898 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878592 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629174 4.240705 4.790769 0.000000 5 N 5.404248 3.887237 5.496623 2.813317 0.000000 6 N 5.880690 5.185552 6.094915 3.050193 1.348896 7 N 7.594322 5.326675 5.334356 4.375104 2.190194 8 N 2.554236 5.227234 7.407095 2.741121 4.327964 9 N 9.347172 12.623635 13.060708 8.942828 10.043738 10 C 7.166408 5.842775 5.956344 3.969744 2.078860 11 C 6.565033 4.021488 5.004103 3.712099 1.346329 12 C 4.052369 3.010394 5.788330 2.423204 1.440329 13 C 4.016554 2.880683 4.878260 1.402739 2.473104 14 C 2.852416 2.985209 5.901190 2.439844 3.830029 15 C 3.745340 3.807488 5.653685 2.938091 5.021349 16 C 1.737268 4.195222 7.175798 2.927357 4.236830 17 C 1.715934 6.290643 9.527335 4.953486 5.854230 18 C 2.542637 6.303956 8.767378 4.042037 5.266849 19 C 8.187104 11.508036 12.167958 7.909056 9.045433 20 C 3.981205 7.579401 9.442992 4.702164 5.955626 21 C 4.702655 8.660632 10.779955 6.014861 6.926574 22 C 6.077075 9.883167 11.561192 6.894405 7.827721 23 C 6.762003 10.152052 11.140785 6.697968 7.882033 24 C 6.290519 9.251541 9.851673 5.549006 7.041909 25 C 4.973161 7.936315 8.932662 4.418850 6.031297 26 C 5.250957 2.377753 3.626517 2.353827 2.971195 27 C 6.422949 3.628301 2.350528 2.641933 3.577585 28 C 7.600971 4.084809 1.343789 4.028585 4.582846 29 C 7.841920 3.621063 2.353818 4.940722 5.064334 30 C 6.917150 2.347579 3.612445 4.792431 4.653293 31 C 5.584536 1.357129 4.071726 3.680849 3.646237 32 H 7.950042 6.917074 6.590162 4.692636 3.120632 33 H 6.755099 3.411742 4.766455 4.193432 2.135012 34 H 4.103587 4.773861 5.744243 0.976776 3.184117 35 H 2.854104 2.261189 6.240963 3.359508 4.114243 36 H 2.453039 7.201809 10.606801 6.015212 6.773026 37 H 4.428904 8.665772 11.306524 6.516446 7.169667 38 H 6.780367 10.743934 12.600886 7.913705 8.667923 39 H 7.116240 9.698037 9.693748 5.743777 7.382649 40 H 4.909279 7.322491 7.941118 3.581882 5.557737 41 H 6.564036 4.515820 2.594785 2.241726 3.684059 42 H 8.880979 4.509913 2.595691 5.985036 6.027194 43 H 7.355703 2.558906 4.512864 5.762480 5.393342 44 H 4.124486 2.311246 6.104762 3.362981 2.074408 45 H 3.460588 3.835983 6.737296 2.730100 2.041769 46 H 4.225121 4.648967 5.544245 2.590446 5.127825 47 H 3.521539 4.385085 6.631426 3.926338 5.936539 48 H 4.645028 3.482835 4.929892 3.325332 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383812 6.348825 0.000000 9 N 9.029070 11.077015 7.618972 0.000000 10 C 1.321310 1.358098 5.657645 9.762083 0.000000 11 C 2.204520 1.319944 5.597109 11.187967 2.084516 12 C 2.424594 3.593500 3.340503 9.959571 3.461156 13 C 3.273216 4.333055 2.940468 9.943080 4.231068 14 C 4.589385 5.835222 2.469041 10.024013 5.680770 15 C 5.696758 6.822397 3.159803 10.332145 6.695192 16 C 4.677203 6.377217 1.303263 8.881318 5.934403 17 C 5.943396 7.970656 2.304699 7.761211 7.263707 18 C 5.150923 7.275422 1.375945 6.857772 6.449181 19 C 8.095783 10.207895 6.473313 1.162879 8.917720 20 C 5.511321 7.742276 2.454619 5.390909 6.720177 21 C 6.393256 8.655126 3.724015 4.831617 7.565465 22 C 7.106696 9.356626 4.867431 3.508648 8.162109 23 C 7.044789 9.230720 5.076137 2.592530 7.992427 24 C 6.250216 8.375579 4.238422 3.511323 7.190623 25 C 5.433308 7.592209 2.857606 4.834383 6.514151 26 C 3.988631 4.244567 4.400543 11.270054 4.569786 27 C 4.324934 4.252563 5.167487 11.428357 4.621448 28 C 5.398119 4.793331 6.522824 12.739966 5.448400 29 C 6.099662 5.293816 7.193017 13.832567 6.152237 30 C 5.866547 5.283095 6.667066 13.710854 6.112838 31 C 4.880956 4.781061 5.333735 12.494642 5.373821 32 H 2.099694 2.149601 6.274284 9.437112 1.081367 33 H 3.231973 2.148492 6.090120 12.139924 3.144863 34 H 3.182512 4.908102 1.902353 8.094357 4.277819 35 H 5.081582 6.101700 3.318345 10.928125 6.122458 36 H 6.804454 8.862829 3.348067 7.720371 8.114266 37 H 6.752595 8.984408 4.064768 5.637615 7.959294 38 H 7.925826 10.163880 5.828667 3.486417 8.952635 39 H 6.529131 8.519951 4.881245 3.491906 7.336477 40 H 5.057345 7.087950 2.508651 5.651562 6.104442 41 H 4.100101 4.290282 4.914602 10.616399 4.393585 42 H 7.039232 6.003025 8.269765 14.831887 6.964403 43 H 6.670854 5.986893 7.427305 14.625817 6.902115 44 H 3.257207 3.977299 4.061079 10.898554 4.124785 45 H 2.509435 4.196490 2.737835 9.140748 3.748456 46 H 5.573914 6.819363 2.963688 9.587293 6.547145 47 H 6.605469 7.829784 3.475026 10.541235 7.670723 48 H 6.033839 6.809991 4.161064 11.277635 6.882407 11 12 13 14 15 11 C 0.000000 12 C 2.518230 0.000000 13 C 3.313951 1.554476 0.000000 14 C 4.744099 2.547244 1.563286 0.000000 15 C 5.805028 3.914517 2.552395 1.532927 0.000000 16 C 5.406637 2.952259 2.506224 1.501651 2.481447 17 C 7.152579 4.730159 4.783381 3.914720 4.694299 18 C 6.595221 4.327885 4.230247 3.663204 4.348722 19 C 10.230328 8.882759 8.860125 8.893531 9.232964 20 C 7.284062 5.294498 5.230216 4.917837 5.467517 21 C 8.259717 6.318190 6.466221 6.131148 6.767434 22 C 9.124388 7.394785 7.527898 7.325642 7.875346 23 C 9.120608 7.595165 7.562610 7.517964 7.907184 24 C 8.244756 6.768516 6.539464 6.571777 6.834383 25 C 7.283688 5.577555 5.289784 5.211591 5.526857 26 C 3.187779 2.501879 1.520215 2.534915 3.003669 27 C 3.530551 3.554583 2.528350 3.632799 3.691468 28 C 4.168894 4.687576 3.803896 4.786317 4.704178 29 C 4.503638 5.044313 4.345677 5.136571 5.145631 30 C 4.233923 4.364587 3.844056 4.426539 4.674102 31 C 3.585343 3.091975 2.557173 3.118695 3.630326 32 H 3.128482 4.447563 5.156843 6.582593 7.538685 33 H 1.080761 2.852963 3.508405 4.808389 5.814941 34 H 4.295599 2.645907 1.921543 2.493254 3.074590 35 H 4.885643 2.750795 2.170792 1.093455 2.159325 36 H 8.073351 5.684224 5.842373 4.953420 5.699918 37 H 8.504938 6.461481 6.755482 6.299473 7.055877 38 H 9.958028 8.250106 8.488255 8.260480 8.862088 39 H 8.495998 7.238715 6.887854 7.048131 7.168485 40 H 6.745920 5.109801 4.582077 4.582225 4.738115 41 H 3.809762 3.794612 2.720034 3.876128 3.841093 42 H 5.328223 6.089078 5.429932 6.190921 6.118175 43 H 4.911559 5.047594 4.693957 5.099725 5.387773 44 H 2.743722 1.090947 2.192589 2.822935 4.235046 45 H 3.313022 1.091353 2.182446 2.746399 4.181843 46 H 5.960955 4.205220 2.766983 2.164609 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234726 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612046 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228036 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429652 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719219 1.402340 26 C 3.850662 6.217952 5.720224 10.217201 6.712439 27 C 4.871202 7.219548 6.525796 10.442677 7.322250 28 C 6.131967 8.520191 7.885139 11.776857 8.707322 29 C 6.577225 8.976025 8.528788 12.829390 9.503760 30 C 5.863393 8.196857 7.934523 12.654989 9.048682 31 C 4.511670 6.824616 6.573915 11.416455 7.715001 32 H 6.717556 7.858983 6.955258 8.688545 7.011038 33 H 5.681832 7.573865 7.147677 11.152982 7.986327 34 H 2.438425 4.158149 3.134372 7.031789 3.726188 35 H 2.120691 4.269515 4.331203 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611141 2.940846 37 H 4.824676 2.748179 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649581 2.670627 3.409378 39 H 6.174064 5.882002 4.631239 2.673056 3.409293 40 H 3.762713 4.024657 2.679262 4.596060 2.151553 41 H 4.892629 7.118911 6.249190 9.674090 6.856979 42 H 7.645510 10.047786 9.609155 13.845683 10.576906 43 H 6.507029 8.756780 8.636389 13.551732 9.826342 44 H 3.372598 5.092178 4.961940 9.806317 6.069308 45 H 2.548823 3.861797 3.477732 8.049274 4.410260 46 H 2.756493 4.803651 4.175088 8.525127 5.056953 47 H 2.704896 4.535584 4.423419 9.433458 5.598574 48 H 3.435119 5.728401 5.400113 10.195731 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791346 2.428895 1.401612 0.000000 25 C 2.417205 2.791793 2.411731 1.386694 0.000000 26 C 7.973717 9.007542 8.961578 7.862370 6.660555 27 C 8.639132 9.535587 9.288870 8.078745 7.007691 28 C 10.025495 10.920463 10.649296 9.418997 8.374427 29 C 10.786261 11.782321 11.638439 10.462431 9.334671 30 C 10.268266 11.367147 11.386863 10.303462 9.083357 31 C 8.911380 10.036435 10.117916 9.085110 7.830565 32 H 7.761423 8.185160 7.909286 7.165182 6.686162 33 H 8.994888 9.944509 9.993465 9.095097 8.052675 34 H 5.046316 5.933759 5.780068 4.672028 3.486325 35 H 6.797128 8.063771 8.385359 7.525353 6.151709 36 H 2.940126 4.261125 5.278184 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876740 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190148 8.970355 8.591794 7.330641 6.363147 42 H 11.865149 12.848924 12.675955 11.480411 10.375946 43 H 10.999975 12.151717 12.254725 11.216854 9.963311 44 H 7.014835 8.169440 8.490475 7.730025 6.501682 45 H 5.329028 6.429456 6.741458 6.042612 4.859315 46 H 6.421431 7.399889 7.262381 6.094712 4.867641 47 H 6.813356 7.961424 8.092916 7.109053 5.797983 48 H 7.821819 8.914317 8.894382 7.769389 6.492923 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789294 2.386558 1.391841 0.000000 31 C 1.396481 2.382984 2.727962 2.397224 1.386320 32 H 5.541915 5.454275 6.250303 7.045505 7.114150 33 H 3.003865 3.439698 3.809143 3.825684 3.427338 34 H 3.193489 3.610490 4.997585 5.877847 5.633200 35 H 2.759083 4.045832 5.007390 5.058869 4.098643 36 H 7.272079 8.294960 9.591129 10.017106 9.193430 37 H 8.274167 9.081177 10.453934 11.100058 10.457235 38 H 9.982901 10.554108 11.939675 12.772533 12.313099 39 H 8.090878 8.121498 9.406835 10.543288 10.526765 40 H 5.850885 6.085928 7.431118 8.438506 8.276086 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148839 1.084652 2.166066 43 H 3.412509 3.873739 3.385018 2.166223 1.084986 44 H 2.726528 3.959721 4.887279 4.937911 4.012275 45 H 3.452595 4.467017 5.684712 6.104644 5.407503 46 H 3.330276 3.687992 4.792463 5.498564 5.264548 47 H 4.011964 4.752240 5.686140 6.010544 5.442431 48 H 2.666319 3.208607 3.972333 4.292075 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413207 0.000000 33 H 2.985635 4.160224 0.000000 34 H 4.430153 4.904151 4.871774 0.000000 35 H 2.818475 7.099679 4.746423 3.496035 0.000000 36 H 7.823065 8.658705 8.503199 5.196766 5.216680 37 H 9.077266 8.223423 9.177925 5.574815 6.812902 38 H 10.968045 8.931115 10.784768 6.955778 8.937267 39 H 9.386357 7.220430 9.367247 4.969288 8.062792 40 H 7.080896 6.347618 7.469319 2.716922 5.603334 41 H 3.370826 5.078876 4.003750 3.170883 4.529639 42 H 3.392105 7.810180 4.588060 6.932723 6.068787 43 H 2.137155 7.923247 3.976927 6.554193 4.568837 44 H 2.783444 5.160958 2.709670 3.634153 2.581676 45 H 4.090472 4.596338 3.803750 2.544772 3.047869 46 H 4.263415 7.280256 6.127758 2.638601 3.063297 47 H 4.439474 8.510891 6.752213 3.891695 2.521600 48 H 3.086874 7.768231 5.615352 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326243 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743709 10.009858 7.271397 5.399484 42 H 11.085382 12.184617 13.843444 11.519448 9.460383 43 H 9.704464 11.105266 13.066681 11.492358 9.196626 44 H 5.979359 7.016390 8.971318 8.255869 6.075083 45 H 4.761634 5.419015 7.242100 6.629217 4.570222 46 H 5.819869 6.867586 8.431892 6.314248 3.972003 47 H 5.435428 7.015246 8.902932 7.514369 5.115277 48 H 6.733473 8.114480 9.912035 8.024177 5.638487 41 42 43 44 45 41 H 0.000000 42 H 4.292804 0.000000 43 H 4.956668 2.525683 0.000000 44 H 4.446830 5.933760 4.492462 0.000000 45 H 4.541885 7.159913 6.058751 1.774487 0.000000 46 H 3.526078 6.463852 6.099974 4.760912 4.392316 47 H 4.919925 6.935401 6.024058 4.927448 4.838898 48 H 3.562831 5.198344 4.597863 4.426217 4.740100 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773109 1.774133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3699654600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3155885057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000007 -0.000013 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000556 -0.000003080 -0.000002324 2 9 -0.000000821 -0.000001330 -0.000000683 3 9 0.000002072 0.000003182 0.000001853 4 8 0.000000792 0.000001395 0.000000205 5 7 -0.000002254 -0.000000036 0.000001746 6 7 -0.000002918 0.000001285 0.000001086 7 7 -0.000002921 0.000001918 0.000002592 8 7 0.000000375 -0.000000961 -0.000000990 9 7 -0.000000094 0.000001546 0.000001416 10 6 -0.000002354 0.000003247 0.000002332 11 6 -0.000002305 0.000001643 0.000001130 12 6 -0.000000993 0.000000843 0.000000296 13 6 -0.000000267 -0.000001295 0.000000035 14 6 0.000001445 -0.000000050 -0.000001676 15 6 0.000002349 -0.000001919 -0.000001868 16 6 0.000000488 -0.000001842 -0.000000861 17 6 -0.000000188 -0.000003060 -0.000001616 18 6 -0.000000219 -0.000001479 -0.000001152 19 6 -0.000000688 0.000001319 0.000000391 20 6 -0.000000477 -0.000000815 -0.000000448 21 6 -0.000000940 -0.000001472 -0.000000527 22 6 -0.000001325 -0.000000599 -0.000000231 23 6 0.000000128 0.000000257 0.000000565 24 6 0.000000560 0.000000927 0.000000277 25 6 0.000001036 0.000000096 0.000000036 26 6 0.000000843 0.000000440 -0.000000018 27 6 0.000001019 0.000001540 0.000000994 28 6 0.000002508 0.000001915 0.000000188 29 6 0.000001247 0.000001209 0.000000829 30 6 0.000000541 0.000000141 -0.000000271 31 6 0.000001034 -0.000000597 -0.000000972 32 1 -0.000003218 0.000003027 0.000003097 33 1 -0.000002255 0.000000871 0.000001311 34 1 0.000000412 0.000000301 0.000000663 35 1 0.000000396 -0.000002329 -0.000001391 36 1 -0.000000928 -0.000003526 -0.000002275 37 1 -0.000001627 -0.000002281 -0.000001194 38 1 -0.000001665 -0.000001116 -0.000000395 39 1 0.000001257 0.000001832 0.000000988 40 1 0.000001231 0.000000637 0.000000113 41 1 0.000001776 0.000002136 0.000001056 42 1 0.000001859 0.000001556 0.000000601 43 1 0.000000455 -0.000000576 -0.000000434 44 1 -0.000001920 -0.000001276 -0.000000166 45 1 -0.000001826 -0.000000981 -0.000000181 46 1 0.000002963 -0.000000253 -0.000000927 47 1 0.000003033 -0.000001718 -0.000001994 48 1 0.000002937 -0.000000674 -0.000001206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003526 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000142 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= -9.69D-11 DEPred=-1.03D-10 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.02D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00266 0.00282 0.00332 0.00379 0.00846 Eigenvalues --- 0.01001 0.01198 0.01331 0.01626 0.01677 Eigenvalues --- 0.01803 0.01885 0.02040 0.02065 0.02103 Eigenvalues --- 0.02125 0.02138 0.02167 0.02170 0.02173 Eigenvalues --- 0.02188 0.02199 0.02204 0.02212 0.02217 Eigenvalues --- 0.02228 0.02241 0.02243 0.02268 0.02381 Eigenvalues --- 0.02425 0.02499 0.02578 0.03208 0.04300 Eigenvalues --- 0.04560 0.04854 0.05059 0.05422 0.05521 Eigenvalues --- 0.05638 0.05649 0.05931 0.06254 0.06976 Eigenvalues --- 0.07362 0.08285 0.08936 0.09598 0.12502 Eigenvalues --- 0.14750 0.15551 0.15858 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16016 Eigenvalues --- 0.16023 0.16064 0.16128 0.16371 0.18060 Eigenvalues --- 0.19264 0.19830 0.21099 0.22038 0.22404 Eigenvalues --- 0.22743 0.22971 0.23309 0.23527 0.23768 Eigenvalues --- 0.24226 0.24584 0.24752 0.24909 0.24959 Eigenvalues --- 0.24998 0.25023 0.25493 0.25689 0.25906 Eigenvalues --- 0.26636 0.28267 0.29184 0.30423 0.30747 Eigenvalues --- 0.30831 0.33032 0.33768 0.34432 0.34493 Eigenvalues --- 0.34547 0.34638 0.34762 0.34997 0.35295 Eigenvalues --- 0.35360 0.35380 0.35393 0.35436 0.35438 Eigenvalues --- 0.35647 0.35898 0.35924 0.36101 0.36601 Eigenvalues --- 0.39829 0.41070 0.41298 0.41694 0.42316 Eigenvalues --- 0.42956 0.43651 0.45367 0.46097 0.46427 Eigenvalues --- 0.46519 0.46831 0.46952 0.47144 0.47444 Eigenvalues --- 0.47800 0.47849 0.48373 0.50657 0.51755 Eigenvalues --- 0.52433 0.53987 0.54034 0.56567 0.59650 Eigenvalues --- 0.64315 0.65812 1.26232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.73574362D-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= 2.65591821D-03 Quartic linear search produced a step of 0.15778. Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 -0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 -0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 -0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 -0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 -0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 -0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 -0.00000 -0.00000 -0.00000 2.04234 R18 2.93753 0.00000 0.00000 0.00000 0.00000 2.93753 R19 2.06159 -0.00000 -0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 -0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 -0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 -0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 -0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 -0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 -0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 -0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 -0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 -0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 -0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 -0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 -0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25601 -0.00000 -0.00000 0.00000 -0.00000 2.25601 A6 1.78458 0.00000 -0.00000 0.00000 0.00000 1.78459 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 -0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 -0.00000 -0.00000 -0.00000 2.12073 A11 2.14971 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 -0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 -0.00000 0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 -0.00000 0.00000 1.86220 A18 1.93271 -0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91835 -0.00000 -0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 -0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 -0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 -0.00000 0.00000 -0.00000 1.91482 A31 1.91054 -0.00000 -0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 -0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 -0.00000 0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 -0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 -0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 -0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 -0.00000 -0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 -0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 -0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 -0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 -0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 -0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 -0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 -0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 0.00000 -0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 -0.00000 -0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 -0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 -0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 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0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 3.13451 -0.00000 -0.00000 0.00000 0.00000 3.13451 D12 -3.04850 -0.00000 -0.00000 -0.00001 -0.00001 -3.04850 D13 0.09834 -0.00000 -0.00000 -0.00000 -0.00000 0.09834 D14 -1.57561 0.00000 0.00000 -0.00001 -0.00000 -1.57562 D15 2.56756 -0.00000 0.00000 -0.00001 -0.00001 2.56756 D16 0.51699 -0.00000 0.00000 -0.00001 -0.00001 0.51698 D17 1.45053 0.00000 0.00000 -0.00000 0.00000 1.45053 D18 -0.68948 0.00000 0.00000 -0.00000 -0.00000 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00000 -0.00000 -2.74006 D20 -0.00501 -0.00000 -0.00000 0.00000 0.00000 -0.00501 D21 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00848 -0.00000 -0.00000 0.00000 0.00000 0.00848 D25 -3.13861 -0.00000 -0.00000 0.00000 -0.00000 -3.13861 D26 -0.00800 -0.00000 0.00000 -0.00000 0.00000 -0.00800 D27 3.13331 -0.00000 -0.00000 -0.00001 -0.00001 3.13330 D28 0.01449 0.00000 -0.00000 0.00000 0.00000 0.01449 D29 -3.13913 -0.00000 -0.00000 -0.00000 -0.00000 -3.13914 D30 0.91531 -0.00000 0.00000 0.00000 0.00000 0.91531 D31 3.03980 -0.00000 0.00000 -0.00000 0.00000 3.03981 D32 -1.13016 -0.00000 0.00000 -0.00000 0.00000 -1.13016 D33 3.04077 0.00000 0.00000 0.00000 0.00001 3.04078 D34 -1.11792 0.00000 0.00000 0.00000 0.00001 -1.11792 D35 0.99530 0.00000 0.00000 0.00000 0.00001 0.99530 D36 -1.14369 -0.00000 0.00000 0.00000 0.00000 -1.14369 D37 0.98080 -0.00000 0.00000 0.00000 0.00000 0.98081 D38 3.09402 -0.00000 0.00000 0.00000 0.00000 3.09402 D39 -1.03017 -0.00000 -0.00000 0.00000 -0.00000 -1.03017 D40 1.08930 -0.00000 -0.00000 0.00000 -0.00000 1.08930 D41 -3.12828 -0.00000 -0.00000 -0.00000 -0.00000 -3.12828 D42 3.13510 0.00000 -0.00000 0.00000 0.00000 3.13511 D43 -1.02861 0.00000 -0.00000 0.00000 0.00000 -1.02861 D44 1.03699 0.00000 -0.00000 0.00000 0.00000 1.03699 D45 1.03958 0.00000 -0.00000 0.00000 0.00000 1.03958 D46 -3.12414 0.00000 -0.00000 0.00000 0.00000 -3.12414 D47 -1.05853 -0.00000 -0.00000 0.00000 0.00000 -1.05853 D48 -0.04067 0.00000 0.00000 0.00000 0.00001 -0.04067 D49 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13968 D50 2.03495 -0.00000 0.00000 0.00000 0.00000 2.03495 D51 -1.06406 -0.00000 -0.00000 -0.00000 -0.00000 -1.06406 D52 -2.14582 -0.00000 0.00000 0.00000 0.00000 -2.14582 D53 1.03835 -0.00000 -0.00000 -0.00000 -0.00000 1.03835 D54 1.00235 -0.00000 -0.00000 0.00000 0.00000 1.00236 D55 3.10026 -0.00000 -0.00000 0.00000 0.00000 3.10026 D56 -1.08614 -0.00000 -0.00000 0.00000 0.00000 -1.08614 D57 -1.11696 0.00000 -0.00000 0.00000 0.00000 -1.11696 D58 0.98095 0.00000 -0.00000 0.00000 0.00000 0.98095 D59 3.07773 0.00000 -0.00000 0.00000 0.00000 3.07773 D60 3.08823 0.00000 0.00000 0.00000 0.00000 3.08823 D61 -1.09705 0.00000 0.00000 0.00000 0.00000 -1.09705 D62 0.99973 0.00000 0.00000 0.00000 0.00000 0.99973 D63 2.33741 -0.00000 0.00000 -0.00003 -0.00002 2.33739 D64 -0.80387 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0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D83 0.00887 0.00000 0.00000 0.00000 0.00000 0.00887 D84 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 D85 0.00691 -0.00000 -0.00000 -0.00000 -0.00000 0.00691 D86 3.13800 -0.00000 0.00000 -0.00000 -0.00000 3.13800 D87 -3.11339 -0.00000 -0.00000 0.00000 0.00000 -3.11339 D88 0.01769 0.00000 -0.00000 0.00000 0.00000 0.01770 D89 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D90 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D91 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D92 -3.12919 0.00000 -0.00000 0.00000 0.00000 -3.12919 D93 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D94 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D95 -0.00534 -0.00000 -0.00000 -0.00000 -0.00000 -0.00534 D96 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D97 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13434 0.00000 0.00000 0.00000 0.00000 -3.13434 D99 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D100 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D101 -3.10098 -0.00000 -0.00000 -0.00000 -0.00000 -3.10098 D102 0.03019 -0.00000 -0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 -0.00000 -0.00000 -0.00000 3.13136 D105 -0.03132 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 -0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 -0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 -0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 -0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 -0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 -0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.019378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996078 7.974810 6.693977 2 9 0 -2.038127 10.787581 2.824712 3 9 0 2.440950 9.512467 0.035170 4 8 0 1.047970 8.396775 4.481104 5 7 0 1.087939 11.138993 5.108307 6 7 0 2.083360 10.848645 5.971068 7 7 0 2.747595 12.428244 4.491601 8 7 0 -0.526356 7.362082 6.472248 9 7 0 3.815187 4.285594 11.925225 10 6 0 3.051652 11.648985 5.561523 11 6 0 1.503430 12.072361 4.231497 12 6 0 -0.148081 10.400037 5.135557 13 6 0 -0.088705 9.166192 4.191895 14 6 0 -1.387570 8.313191 4.362778 15 6 0 -1.368395 7.090114 3.438882 16 6 0 -1.515882 7.867164 5.790908 17 6 0 -2.201033 7.295026 8.054209 18 6 0 -0.886081 7.039126 7.760472 19 6 0 3.019295 4.756705 11.220315 20 6 0 0.115069 6.461039 8.663560 21 6 0 -0.087272 6.431128 10.051188 22 6 0 0.859986 5.870687 10.893296 23 6 0 2.038726 5.334179 10.354919 24 6 0 2.256659 5.367975 8.970766 25 6 0 1.300290 5.927583 8.137030 26 6 0 0.048407 9.649376 2.757047 27 6 0 1.189593 9.340266 2.017450 28 6 0 1.330600 9.824673 0.724676 29 6 0 0.366473 10.621247 0.122430 30 6 0 -0.777355 10.936641 0.850032 31 6 0 -0.915588 10.450048 2.140768 32 1 0 4.011455 11.675349 6.058953 33 1 0 0.873568 12.455481 3.441220 34 1 0 0.878920 7.970457 5.343523 35 1 0 -2.246650 8.942980 4.115818 36 1 0 -2.738709 7.101044 8.971629 37 1 0 -0.983904 6.867247 10.480752 38 1 0 0.701032 5.852572 11.966631 39 1 0 3.171243 4.953685 8.558862 40 1 0 1.460909 5.950223 7.064510 41 1 0 1.965245 8.729731 2.462912 42 1 0 0.512654 10.983698 -0.889366 43 1 0 -1.563614 11.555338 0.430264 44 1 0 -0.969568 11.061131 4.855775 45 1 0 -0.295173 10.072933 6.166294 46 1 0 -0.483383 6.483231 3.642204 47 1 0 -2.259504 6.476097 3.593541 48 1 0 -1.340538 7.402885 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878582 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629167 4.240706 4.790772 0.000000 5 N 5.404221 3.887235 5.496631 2.813316 0.000000 6 N 5.880664 5.185551 6.094926 3.050195 1.348895 7 N 7.594294 5.326672 5.334376 4.375109 2.190194 8 N 2.554236 5.227238 7.407094 2.741122 4.327972 9 N 9.347170 12.623647 13.060710 8.942831 10.043770 10 C 7.166383 5.842774 5.956362 3.969750 2.078861 11 C 6.565006 4.021484 5.004115 3.712100 1.346330 12 C 4.052343 3.010394 5.788334 2.423202 1.440328 13 C 4.016544 2.880684 4.878260 1.402738 2.473105 14 C 2.852418 2.985210 5.901188 2.439845 3.830029 15 C 3.745355 3.807494 5.653685 2.938096 5.021353 16 C 1.737268 4.195222 7.175797 2.927356 4.236826 17 C 1.715935 6.290637 9.527331 4.953479 5.854209 18 C 2.542637 6.303956 8.767375 4.042032 5.266845 19 C 8.187102 11.508047 12.167960 7.909058 9.045462 20 C 3.981205 7.579404 9.442990 4.702161 5.955632 21 C 4.702655 8.660628 10.779943 6.014846 6.926557 22 C 6.077075 9.883166 11.561182 6.894394 7.827714 23 C 6.762002 10.152061 11.140785 6.697969 7.882055 24 C 6.290517 9.251557 9.851683 5.549020 7.041956 25 C 4.973159 7.936330 8.932672 4.418865 6.031339 26 C 5.250950 2.377754 3.626516 2.353829 2.971197 27 C 6.422945 3.628302 2.350528 2.641936 3.577591 28 C 7.600967 4.084809 1.343788 4.028589 4.582854 29 C 7.841914 3.621063 2.353818 4.940724 5.064341 30 C 6.917143 2.347579 3.612445 4.792433 4.653298 31 C 5.584528 1.357130 4.071725 3.680851 3.646239 32 H 7.950016 6.917073 6.590183 4.692643 3.120633 33 H 6.755073 3.411736 4.766465 4.193432 2.135012 34 H 4.103578 4.773862 5.744245 0.976776 3.184123 35 H 2.854102 2.261192 6.240962 3.359508 4.114244 36 H 2.453040 7.201803 10.606797 6.015204 6.773000 37 H 4.428905 8.665758 11.306503 6.516421 7.169624 38 H 6.780368 10.743928 12.600870 7.913687 8.667904 39 H 7.116238 9.698060 9.693769 5.743803 7.382718 40 H 4.909275 7.322512 7.941140 3.581916 5.557803 41 H 6.564034 4.515821 2.594785 2.241729 3.684064 42 H 8.880974 4.509914 2.595691 5.985038 6.027202 43 H 7.355694 2.558905 4.512865 5.762482 5.393345 44 H 4.124452 2.311248 6.104771 3.362980 2.074409 45 H 3.460558 3.835985 6.737297 2.730093 2.041769 46 H 4.225135 4.648973 5.544248 2.590452 5.127829 47 H 3.521561 4.385089 6.631427 3.926342 5.936540 48 H 4.645041 3.482842 4.929891 3.325336 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383825 6.348835 0.000000 9 N 9.029111 11.077060 7.618972 0.000000 10 C 1.321310 1.358097 5.657658 9.762131 0.000000 11 C 2.204519 1.319945 5.597117 11.188003 2.084516 12 C 2.424593 3.593500 3.340509 9.959593 3.461157 13 C 3.273220 4.333059 2.940470 9.943088 4.231073 14 C 4.589387 5.835224 2.469040 10.024012 5.680775 15 C 5.696765 6.822405 3.159795 10.332128 6.695201 16 C 4.677203 6.377216 1.303263 8.881317 5.934404 17 C 5.943375 7.970634 2.304699 7.761208 7.263686 18 C 5.150921 7.275419 1.375945 6.857771 6.449180 19 C 8.095820 10.207934 6.473312 1.162879 8.917763 20 C 5.511331 7.742284 2.454619 5.390908 6.720188 21 C 6.393237 8.655107 3.724014 4.831616 7.565445 22 C 7.106690 9.356619 4.867429 3.508648 8.162103 23 C 7.044819 9.230750 5.076137 2.592529 7.992461 24 C 6.250278 8.375639 4.238423 3.511322 7.190691 25 C 5.433363 7.592261 2.857608 4.834383 6.514210 26 C 3.988635 4.244573 4.400544 11.270061 4.569792 27 C 4.324942 4.252576 5.167487 11.428362 4.621461 28 C 5.398129 4.793347 6.522824 12.739971 5.448415 29 C 6.099670 5.293830 7.193017 13.832574 6.152249 30 C 5.866553 5.283103 6.667068 13.710863 6.112845 31 C 4.880959 4.781065 5.333737 12.494651 5.373826 32 H 2.099694 2.149602 6.274298 9.437168 1.081367 33 H 3.231972 2.148492 6.090126 12.139955 3.144864 34 H 3.182523 4.908114 1.902351 8.094361 4.277833 35 H 5.081584 6.101702 3.318345 10.928127 6.122461 36 H 6.804427 8.862801 3.348067 7.720366 8.114239 37 H 6.752547 8.984359 4.064765 5.637615 7.959242 38 H 7.925803 10.163855 5.828666 3.486416 8.952610 39 H 6.529221 8.520042 4.881247 3.491906 7.336579 40 H 5.057430 7.088031 2.508654 5.651562 6.104533 41 H 4.100110 4.290297 4.914602 10.616402 4.393599 42 H 7.039241 6.003039 8.269765 14.831894 6.964416 43 H 6.670857 5.986898 7.427306 14.625827 6.902121 44 H 3.257207 3.977301 4.061081 10.898573 4.124786 45 H 2.509434 4.196489 2.737840 9.140768 3.748456 46 H 5.573922 6.819374 2.963677 9.587270 6.547157 47 H 6.605474 7.829790 3.475015 10.541212 7.670731 48 H 6.033846 6.810001 4.161056 11.277618 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518230 0.000000 13 C 3.313952 1.554476 0.000000 14 C 4.744099 2.547243 1.563286 0.000000 15 C 5.805032 3.914519 2.552398 1.532928 0.000000 16 C 5.406633 2.952255 2.506222 1.501651 2.481448 17 C 7.152559 4.730141 4.783373 3.914721 4.694307 18 C 6.595217 4.327880 4.230244 3.663203 4.348720 19 C 10.230359 8.882778 8.860131 8.893529 9.232947 20 C 7.284069 5.294502 5.230217 4.917837 5.467510 21 C 8.259700 6.318177 6.466212 6.131145 6.767431 22 C 9.124382 7.394780 7.527891 7.325640 7.875340 23 C 9.120632 7.595181 7.562615 7.517962 7.907170 24 C 8.244806 6.768548 6.539480 6.571777 6.834363 25 C 7.283732 5.577585 5.289800 5.211592 5.526839 26 C 3.187782 2.501881 1.520216 2.534915 3.003673 27 C 3.530559 3.554586 2.528351 3.632798 3.691470 28 C 4.168905 4.687581 3.803897 4.786316 4.704180 29 C 4.503647 5.044318 4.345678 5.136569 5.145632 30 C 4.233928 4.364592 3.844058 4.426538 4.674104 31 C 3.585344 3.091978 2.557175 3.118694 3.630329 32 H 3.128483 4.447564 5.156849 6.582597 7.538696 33 H 1.080761 2.852963 3.508405 4.808387 5.814943 34 H 4.295606 2.645910 1.921543 2.493251 3.074587 35 H 4.885643 2.750796 2.170792 1.093454 2.159325 36 H 8.073326 5.684202 5.842364 4.953422 5.699928 37 H 8.504894 6.461448 6.755461 6.299468 7.055879 38 H 9.958008 8.250091 8.488244 8.260477 8.862084 39 H 8.496072 7.238762 6.887879 7.048133 7.168461 40 H 6.745988 5.109849 4.582105 4.582227 4.738090 41 H 3.809769 3.794614 2.720035 3.876127 3.841096 42 H 5.328233 6.089083 5.429933 6.190919 6.118176 43 H 4.911562 5.047598 4.693958 5.099723 5.387775 44 H 2.743725 1.090947 2.192590 2.822932 4.235047 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960962 4.205223 2.766986 2.164610 1.092196 47 H 6.773835 4.715213 3.508135 2.174146 1.093167 48 H 5.768583 4.234729 2.813642 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033518 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217947 5.720222 10.217207 6.712439 27 C 4.871202 7.219544 6.525793 10.442680 7.322249 28 C 6.131966 8.520188 7.885137 11.776860 8.707321 29 C 6.577224 8.976021 8.528785 12.829395 9.503760 30 C 5.863392 8.196852 7.934522 12.654997 9.048683 31 C 4.511669 6.824611 6.573913 11.416463 7.715002 32 H 6.717557 7.858962 6.955257 8.688594 7.011050 33 H 5.681827 7.573845 7.147672 11.153009 7.986332 34 H 2.438421 4.158141 3.134366 7.031791 3.726185 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824674 2.748183 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679261 4.596060 2.151553 41 H 4.892629 7.118908 6.249188 9.674092 6.856978 42 H 7.645508 10.047782 9.609153 13.845688 10.576905 43 H 6.507027 8.756774 8.636387 13.551740 9.826343 44 H 3.372588 5.092154 4.961931 9.806333 6.069309 45 H 2.548816 3.861773 3.477724 8.049292 4.410262 46 H 2.756493 4.803657 4.175083 8.525105 5.056942 47 H 2.704897 4.535596 4.423416 9.433436 5.598565 48 H 3.435120 5.728407 5.400111 10.195715 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007536 8.961582 7.862384 6.660568 27 C 8.639121 9.535579 9.288872 8.078758 7.007704 28 C 10.025484 10.920455 10.649299 9.419010 8.374439 29 C 10.786251 11.782315 11.638443 10.462444 9.334683 30 C 10.268259 11.367143 11.386868 10.303476 9.083370 31 C 8.911373 10.036431 10.117922 9.085125 7.830578 32 H 7.761401 8.185153 7.909324 7.165258 6.686227 33 H 8.994872 9.944503 9.993486 9.095140 8.052712 34 H 5.046302 5.933749 5.780069 4.672041 3.486340 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940129 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970345 8.591795 7.330654 6.363160 42 H 11.865139 12.848917 12.675958 11.480423 10.375957 43 H 10.999968 12.151713 12.254731 11.216868 9.963323 44 H 7.014819 8.169433 8.490488 7.730053 6.501707 45 H 5.329012 6.429449 6.741472 6.042644 4.859344 46 H 6.421425 7.399878 7.262362 6.094686 4.867617 47 H 6.813356 7.961418 8.092898 7.109024 5.797957 48 H 7.821815 8.914309 8.894368 7.769370 6.492907 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386320 32 H 5.541922 5.454289 6.250320 7.045519 7.114159 33 H 3.003866 3.439704 3.809152 3.825693 3.427343 34 H 3.193490 3.610493 4.997588 5.877849 5.633202 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272073 8.294956 9.591125 10.017101 9.193425 37 H 8.274148 9.081156 10.453914 11.100039 10.457218 38 H 9.982889 10.554094 11.939661 12.772521 12.313089 39 H 8.090901 8.121521 9.406858 10.543310 10.526788 40 H 5.850909 6.085953 7.431141 8.438527 8.276107 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959728 4.887288 4.937921 4.012284 45 H 3.452595 4.467017 5.684714 6.104647 5.407507 46 H 3.330282 3.687997 4.792467 5.498567 5.264552 47 H 4.011967 4.752242 5.686141 6.010544 5.442432 48 H 2.666323 3.208608 3.972334 4.292075 3.896376 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904166 4.871779 0.000000 35 H 2.818475 7.099683 4.746421 3.496033 0.000000 36 H 7.823060 8.658676 8.503174 5.196756 5.216680 37 H 9.077250 8.223367 9.177885 5.574792 6.812898 38 H 10.968037 8.931086 10.784749 6.955763 8.937266 39 H 9.386380 7.220545 9.367311 4.969312 8.062796 40 H 7.080918 6.347716 7.469377 2.716957 5.603336 41 H 3.370826 5.078893 4.003755 3.170886 4.529640 42 H 3.392104 7.810194 4.588069 6.932725 6.068786 43 H 2.137154 7.923254 3.976930 6.554194 4.568836 44 H 2.783451 5.160959 2.709674 3.634153 2.581674 45 H 4.090475 4.596336 3.803751 2.544770 3.047870 46 H 4.263419 7.280270 6.127763 2.638597 3.063297 47 H 4.439476 8.510900 6.752213 3.891691 2.521597 48 H 3.086878 7.768242 5.615356 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194096 8.743688 10.009842 7.271421 5.399511 42 H 11.085378 12.184599 13.843432 11.519470 9.460402 43 H 9.704458 11.105250 13.066672 11.492380 9.196645 44 H 5.979331 7.016355 8.971302 8.255911 6.075122 45 H 4.761607 5.418978 7.242084 6.629263 4.570269 46 H 5.819877 6.867586 8.431883 6.314217 3.971971 47 H 5.435443 7.015257 8.902932 7.514331 5.115237 48 H 6.733482 8.114480 9.912030 8.024155 5.638466 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933770 4.492469 0.000000 45 H 4.541884 7.159917 6.058755 1.774487 0.000000 46 H 3.526084 6.463855 6.099977 4.760913 4.392313 47 H 4.919928 6.935401 6.024058 4.927444 4.838894 48 H 3.562832 5.198344 4.597865 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773109 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738683 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693624659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3149855396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000006 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3143 1669. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3085 751. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000505 -0.000003240 -0.000002193 2 9 -0.000000463 -0.000001555 -0.000000867 3 9 0.000002431 0.000003106 0.000001602 4 8 0.000000846 0.000000830 0.000000025 5 7 -0.000001809 0.000000576 0.000001268 6 7 -0.000002599 0.000001079 0.000001519 7 7 -0.000002746 0.000002011 0.000002092 8 7 0.000000285 -0.000000897 -0.000000955 9 7 -0.000000305 0.000001618 0.000001212 10 6 -0.000003223 0.000002888 0.000002458 11 6 -0.000002350 0.000001644 0.000001622 12 6 -0.000001353 0.000000041 0.000000201 13 6 -0.000000042 -0.000000336 -0.000000200 14 6 0.000000998 -0.000000989 -0.000001335 15 6 0.000002636 -0.000001145 -0.000001393 16 6 0.000000806 -0.000001823 -0.000001099 17 6 -0.000000515 -0.000002839 -0.000001845 18 6 -0.000000066 -0.000001638 -0.000001091 19 6 -0.000000158 0.000001185 0.000000893 20 6 -0.000000224 -0.000000933 -0.000000539 21 6 -0.000001021 -0.000001338 -0.000000768 22 6 -0.000001075 -0.000000789 -0.000000247 23 6 -0.000000215 0.000000350 0.000000367 24 6 0.000000684 0.000000923 0.000000472 25 6 0.000000610 0.000000253 -0.000000019 26 6 0.000000606 0.000000267 0.000000229 27 6 0.000001317 0.000001549 0.000000853 28 6 0.000001966 0.000001932 0.000000779 29 6 0.000001440 0.000001198 0.000000558 30 6 0.000000677 0.000000088 -0.000000143 31 6 0.000000582 -0.000000414 -0.000000408 32 1 -0.000003218 0.000003084 0.000003003 33 1 -0.000002271 0.000000921 0.000001213 34 1 0.000000496 0.000000393 0.000000404 35 1 0.000000407 -0.000002041 -0.000001557 36 1 -0.000000958 -0.000003513 -0.000002240 37 1 -0.000001666 -0.000002324 -0.000001193 38 1 -0.000001690 -0.000001147 -0.000000362 39 1 0.000001242 0.000001853 0.000000975 40 1 0.000001294 0.000000671 0.000000129 41 1 0.000001727 0.000002088 0.000001040 42 1 0.000001792 0.000001572 0.000000642 43 1 0.000000462 -0.000000571 -0.000000502 44 1 -0.000001879 -0.000000967 -0.000000256 45 1 -0.000001805 -0.000000767 -0.000000049 46 1 0.000002958 -0.000000292 -0.000000952 47 1 0.000002976 -0.000001834 -0.000002055 48 1 0.000002921 -0.000000730 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003513 RMS 0.000001496 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 0.000000081 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= -3.64D-11 DEPred=-2.02D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 7.20D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00325 0.00354 0.00372 0.00853 Eigenvalues --- 0.00998 0.01186 0.01357 0.01634 0.01658 Eigenvalues --- 0.01807 0.01885 0.02045 0.02064 0.02101 Eigenvalues --- 0.02125 0.02137 0.02170 0.02172 0.02177 Eigenvalues --- 0.02189 0.02199 0.02204 0.02213 0.02217 Eigenvalues --- 0.02228 0.02241 0.02244 0.02275 0.02389 Eigenvalues --- 0.02426 0.02498 0.02580 0.03223 0.04276 Eigenvalues --- 0.04520 0.04862 0.05007 0.05439 0.05524 Eigenvalues --- 0.05640 0.05660 0.05899 0.06186 0.06964 Eigenvalues --- 0.07206 0.08284 0.08625 0.09309 0.12519 Eigenvalues --- 0.14845 0.15463 0.15622 0.15926 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16022 0.16034 0.16113 0.16383 0.18187 Eigenvalues --- 0.19236 0.19797 0.21036 0.22030 0.22151 Eigenvalues --- 0.22716 0.22942 0.23140 0.23504 0.23594 Eigenvalues --- 0.24039 0.24596 0.24823 0.24895 0.24942 Eigenvalues --- 0.24993 0.25021 0.25600 0.25801 0.25904 Eigenvalues --- 0.26592 0.27540 0.29061 0.30213 0.30550 Eigenvalues --- 0.30882 0.32823 0.33650 0.34426 0.34489 Eigenvalues --- 0.34555 0.34655 0.34759 0.34997 0.35293 Eigenvalues --- 0.35360 0.35382 0.35391 0.35430 0.35438 Eigenvalues --- 0.35646 0.35893 0.35925 0.36116 0.36604 Eigenvalues --- 0.39642 0.41031 0.41196 0.41687 0.42328 Eigenvalues --- 0.42906 0.43657 0.45362 0.45934 0.46347 Eigenvalues --- 0.46521 0.46828 0.46949 0.47145 0.47448 Eigenvalues --- 0.47799 0.47855 0.48364 0.50642 0.51967 Eigenvalues --- 0.52476 0.53732 0.53996 0.56053 0.59201 Eigenvalues --- 0.64358 0.66075 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.85012933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64120779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93753 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25601 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78459 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 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2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000030 0.000004 NO Predicted change in Energy=-1.621388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996092 7.974776 6.693967 2 9 0 -2.038123 10.787596 2.824722 3 9 0 2.440935 9.512456 0.035162 4 8 0 1.047962 8.396763 4.481096 5 7 0 1.087956 11.138980 5.108308 6 7 0 2.083375 10.848621 5.971065 7 7 0 2.747624 12.428210 4.491594 8 7 0 -0.526358 7.362092 6.472251 9 7 0 3.815201 4.285640 11.925237 10 6 0 3.051674 11.648951 5.561518 11 6 0 1.503453 12.072343 4.231496 12 6 0 -0.148071 10.400035 5.135560 13 6 0 -0.088708 9.166191 4.191894 14 6 0 -1.387577 8.313199 4.362780 15 6 0 -1.368413 7.090126 3.438878 16 6 0 -1.515887 7.867165 5.790908 17 6 0 -2.201045 7.294993 8.054198 18 6 0 -0.886088 7.039117 7.760469 19 6 0 3.019305 4.756743 11.220325 20 6 0 0.115066 6.461040 8.663560 21 6 0 -0.087294 6.431095 10.051184 22 6 0 0.859968 5.870664 10.893295 23 6 0 2.038732 5.334203 10.354925 24 6 0 2.256684 5.368033 8.970776 25 6 0 1.300311 5.927629 8.137037 26 6 0 0.048403 9.649377 2.757048 27 6 0 1.189584 9.340259 2.017446 28 6 0 1.330590 9.824669 0.724673 29 6 0 0.366467 10.621252 0.122432 30 6 0 -0.777356 10.936652 0.850038 31 6 0 -0.915588 10.450057 2.140774 32 1 0 4.011479 11.675304 6.058945 33 1 0 0.873594 12.455469 3.441220 34 1 0 0.878914 7.970450 5.343517 35 1 0 -2.246655 8.942994 4.115826 36 1 0 -2.738726 7.100996 8.971613 37 1 0 -0.983946 6.867177 10.480744 38 1 0 0.700998 5.852523 11.966627 39 1 0 3.171287 4.953780 8.558878 40 1 0 1.460945 5.950295 7.064521 41 1 0 1.965233 8.729717 2.462904 42 1 0 0.512647 10.983703 -0.889364 43 1 0 -1.563612 11.555356 0.430275 44 1 0 -0.969552 11.061137 4.855780 45 1 0 -0.295163 10.072931 6.166296 46 1 0 -0.483404 6.483237 3.642194 47 1 0 -2.259526 6.476114 3.593538 48 1 0 -1.340558 7.402902 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878597 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629174 4.240705 4.790769 0.000000 5 N 5.404253 3.887236 5.496630 2.813316 0.000000 6 N 5.880694 5.185552 6.094927 3.050196 1.348895 7 N 7.594327 5.326674 5.334367 4.375103 2.190194 8 N 2.554237 5.227234 7.407092 2.741118 4.327960 9 N 9.347172 12.623637 13.060708 8.942829 10.043737 10 C 7.166413 5.842775 5.956360 3.969748 2.078860 11 C 6.565038 4.021486 5.004110 3.712096 1.346330 12 C 4.052375 3.010394 5.788333 2.423204 1.440328 13 C 4.016555 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901186 2.439843 3.830027 15 C 3.745336 3.807490 5.653680 2.938093 5.021350 16 C 1.737269 4.195224 7.175794 2.927354 4.236828 17 C 1.715935 6.290647 9.527332 4.953485 5.854232 18 C 2.542637 6.303957 8.767375 4.042035 5.266848 19 C 8.187103 11.508037 12.167958 7.909055 9.045431 20 C 3.981206 7.579402 9.442990 4.702163 5.955624 21 C 4.702655 8.660634 10.779955 6.014861 6.926574 22 C 6.077075 9.883168 11.561192 6.894405 7.827720 23 C 6.762003 10.152053 11.140784 6.697968 7.882030 24 C 6.290519 9.251541 9.851669 5.549004 7.041904 25 C 4.973162 7.936315 8.932658 4.418847 6.031291 26 C 5.250959 2.377754 3.626516 2.353827 2.971197 27 C 6.422949 3.628301 2.350528 2.641933 3.577590 28 C 7.600971 4.084809 1.343788 4.028586 4.582853 29 C 7.841920 3.621063 2.353818 4.940722 5.064341 30 C 6.917153 2.347579 3.612445 4.792432 4.653298 31 C 5.584539 1.357130 4.071725 3.680849 3.646239 32 H 7.950045 6.917074 6.590181 4.692640 3.120632 33 H 6.755105 3.411740 4.766458 4.193428 2.135012 34 H 4.103584 4.773861 5.744243 0.976776 3.184117 35 H 2.854104 2.261192 6.240962 3.359508 4.114244 36 H 2.453039 7.201814 10.606799 6.015211 6.773030 37 H 4.428904 8.665775 11.306525 6.516446 7.169669 38 H 6.780367 10.743936 12.600887 7.913705 8.667924 39 H 7.116240 9.698036 9.693744 5.743775 7.382642 40 H 4.909279 7.322489 7.941112 3.581878 5.557728 41 H 6.564036 4.515821 2.594784 2.241727 3.684063 42 H 8.880980 4.509914 2.595691 5.985036 6.027202 43 H 7.355705 2.558905 4.512865 5.762480 5.393346 44 H 4.124491 2.311247 6.104768 3.362981 2.074408 45 H 3.460593 3.835983 6.737297 2.730096 2.041769 46 H 4.225116 4.648969 5.544241 2.590448 5.127826 47 H 3.521530 4.385085 6.631421 3.926338 5.936538 48 H 4.645025 3.482836 4.929886 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383809 6.348820 0.000000 9 N 9.029070 11.077013 7.618973 0.000000 10 C 1.321310 1.358097 5.657642 9.762082 0.000000 11 C 2.204520 1.319944 5.597105 11.187965 2.084516 12 C 2.424593 3.593499 3.340501 9.959572 3.461155 13 C 3.273219 4.333056 2.940465 9.943082 4.231072 14 C 4.589384 5.835220 2.469042 10.024015 5.680771 15 C 5.696762 6.822398 3.159805 10.332148 6.695196 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943397 7.970659 2.304699 7.761209 7.263709 18 C 5.150922 7.275420 1.375945 6.857772 6.449180 19 C 8.095781 10.207891 6.473313 1.162879 8.917717 20 C 5.511319 7.742273 2.454619 5.390909 6.720175 21 C 6.393255 8.655126 3.724016 4.831616 7.565464 22 C 7.106696 9.356625 4.867432 3.508647 8.162109 23 C 7.044787 9.230716 5.076138 2.592529 7.992424 24 C 6.250211 8.375571 4.238422 3.511323 7.190618 25 C 5.433303 7.592202 2.857606 4.834383 6.514146 26 C 3.988635 4.244569 4.400541 11.270055 4.569791 27 C 4.324942 4.252569 5.167484 11.428358 4.621459 28 C 5.398129 4.793340 6.522821 12.739968 5.448413 29 C 6.099671 5.293825 7.193015 13.832568 6.152248 30 C 5.866553 5.283101 6.667065 13.710856 6.112846 31 C 4.880959 4.781063 5.333734 12.494644 5.373826 32 H 2.099694 2.149602 6.274280 9.437110 1.081367 33 H 3.231973 2.148492 6.090115 12.139922 3.144863 34 H 3.182516 4.908103 1.902348 8.094359 4.277824 35 H 5.081583 6.101701 3.318344 10.928126 6.122460 36 H 6.804457 8.862834 3.348067 7.720368 8.114270 37 H 6.752596 8.984410 4.064769 5.637615 7.959295 38 H 7.925827 10.163881 5.828668 3.486415 8.952636 39 H 6.529125 8.519941 4.881246 3.491907 7.336470 40 H 5.057338 7.087940 2.508651 5.651563 6.104435 41 H 4.100110 4.290288 4.914599 10.616400 4.393596 42 H 7.039242 6.003035 8.269763 14.831888 6.964416 43 H 6.670858 5.986898 7.427303 14.625818 6.902122 44 H 3.257206 3.977300 4.061076 10.898553 4.124785 45 H 2.509433 4.196489 2.737829 9.140746 3.748455 46 H 5.573919 6.819364 2.963689 9.587296 6.547151 47 H 6.605471 7.829783 3.475028 10.541238 7.670726 48 H 6.033843 6.809992 4.161065 11.277638 6.882412 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805027 3.914519 2.552395 1.532928 0.000000 16 C 5.406635 2.952259 2.506222 1.501652 2.481447 17 C 7.152582 4.730163 4.783382 3.914721 4.694297 18 C 6.595220 4.327885 4.230246 3.663205 4.348723 19 C 10.230325 8.882758 8.860125 8.893532 9.232966 20 C 7.284060 5.294498 5.230216 4.917839 5.467519 21 C 8.259717 6.318192 6.466222 6.131150 6.767435 22 C 9.124388 7.394786 7.527898 7.325644 7.875348 23 C 9.120605 7.595165 7.562610 7.517966 7.907187 24 C 8.244750 6.768514 6.539463 6.571778 6.834386 25 C 7.283682 5.577552 5.289783 5.211593 5.526860 26 C 3.187779 2.501881 1.520215 2.534913 3.003668 27 C 3.530554 3.554585 2.528351 3.632795 3.691465 28 C 4.168900 4.687580 3.803897 4.786314 4.704174 29 C 4.503644 5.044317 4.345677 5.136568 5.145626 30 C 4.233927 4.364591 3.844057 4.426537 4.674099 31 C 3.585344 3.091978 2.557174 3.118693 3.630325 32 H 3.128483 4.447562 5.156846 6.582593 7.538690 33 H 1.080761 2.852962 3.508402 4.808385 5.814938 34 H 4.295598 2.645908 1.921542 2.493252 3.074589 35 H 4.885644 2.750796 2.170792 1.093455 2.159325 36 H 8.073357 5.684229 5.842374 4.953421 5.699915 37 H 8.504940 6.461484 6.755483 6.299475 7.055877 38 H 9.958030 8.250108 8.488257 8.260482 8.862089 39 H 8.495990 7.238711 6.887853 7.048133 7.168490 40 H 6.745911 5.109796 4.582073 4.582226 4.738119 41 H 3.809764 3.794615 2.720035 3.876125 3.841091 42 H 5.328231 6.089082 5.429932 6.190917 6.118170 43 H 4.911563 5.047596 4.693957 5.099722 5.387771 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960955 4.205222 2.766983 2.164609 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093167 48 H 5.768576 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720224 10.217201 6.712438 27 C 4.871200 7.219547 6.525794 10.442676 7.322249 28 C 6.131965 8.520191 7.885138 11.776857 8.707321 29 C 6.577223 8.976025 8.528786 12.829390 9.503759 30 C 5.863392 8.196859 7.934523 12.654990 9.048682 31 C 4.511670 6.824618 6.573915 11.416456 7.715001 32 H 6.717555 7.858984 6.955256 8.688541 7.011035 33 H 5.681829 7.573868 7.147675 11.152979 7.986324 34 H 2.438421 4.158147 3.134369 7.031789 3.726187 35 H 2.120691 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892627 7.118910 6.249188 9.674090 6.856978 42 H 7.645508 10.047786 9.609154 13.845683 10.576905 43 H 6.507028 8.756781 8.636389 13.551733 9.826342 44 H 3.372596 5.092180 4.961939 9.806315 6.069307 45 H 2.548820 3.861800 3.477730 8.049271 4.410258 46 H 2.756492 4.803646 4.175087 8.525129 5.056954 47 H 2.704895 4.535578 4.423418 9.433461 5.598575 48 H 3.435119 5.728398 5.400113 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007543 8.961578 7.862368 6.660553 27 C 8.639132 9.535588 9.288869 8.078743 7.007689 28 C 10.025496 10.920464 10.649296 9.418995 8.374424 29 C 10.786262 11.782322 11.638439 10.462429 9.334669 30 C 10.268268 11.367149 11.386863 10.303461 9.083356 31 C 8.911382 10.036437 10.117917 9.085109 7.830564 32 H 7.761421 8.185158 7.909282 7.165175 6.686155 33 H 8.994888 9.944509 9.993462 9.095091 8.052669 34 H 5.046316 5.933759 5.780068 4.672026 3.486323 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146169 1.084716 41 H 8.190148 8.970356 8.591793 7.330639 6.363144 42 H 11.865149 12.848924 12.675954 11.480409 10.375944 43 H 10.999976 12.151718 12.254726 11.216853 9.963310 44 H 7.014834 8.169440 8.490474 7.730021 6.501679 45 H 5.329028 6.429455 6.741455 6.042607 4.859309 46 H 6.421431 7.399890 7.262383 6.094715 4.867643 47 H 6.813356 7.961424 8.092919 7.109057 5.797988 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541921 5.454287 6.250318 7.045518 7.114159 33 H 3.003862 3.439697 3.809145 3.825688 3.427341 34 H 3.193489 3.610491 4.997586 5.877847 5.633200 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272080 8.294960 9.591129 10.017107 9.193433 37 H 8.274169 9.081178 10.453936 11.100060 10.457237 38 H 9.982903 10.554110 11.939677 12.772535 12.313101 39 H 8.090876 8.121495 9.406832 10.543286 10.526764 40 H 5.850881 6.085923 7.431113 8.438502 8.276083 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937918 4.012281 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330277 3.687990 4.792460 5.498561 5.264546 47 H 4.011963 4.752237 5.686136 6.010539 5.442428 48 H 2.666318 3.208603 3.972328 4.292069 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985634 4.160224 0.000000 34 H 4.430153 4.904156 4.871771 0.000000 35 H 2.818476 7.099681 4.746422 3.496033 0.000000 36 H 7.823069 8.658707 8.503204 5.196763 5.216680 37 H 9.077269 8.223422 9.177928 5.574815 6.812902 38 H 10.968048 8.931113 10.784770 6.955779 8.937267 39 H 9.386355 7.220421 9.367238 4.969287 8.062793 40 H 7.080894 6.347609 7.469309 2.716918 5.603334 41 H 3.370826 5.078889 4.003749 3.170884 4.529640 42 H 3.392104 7.810195 4.588065 6.932724 6.068786 43 H 2.137154 7.923254 3.976930 6.554192 4.568837 44 H 2.783449 5.160957 2.709673 3.634152 2.581677 45 H 4.090474 4.596335 3.803751 2.544769 3.047868 46 H 4.263415 7.280262 6.127756 2.638601 3.063296 47 H 4.439472 8.510894 6.752209 3.891693 2.521596 48 H 3.086873 7.768236 5.615348 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743710 10.009860 7.271394 5.399479 42 H 11.085383 12.184619 13.843446 11.519445 9.460378 43 H 9.704467 11.105268 13.066683 11.492357 9.196623 44 H 5.979363 7.016391 8.971319 8.255865 6.075077 45 H 4.761638 5.419017 7.242101 6.629211 4.570214 46 H 5.819863 6.867585 8.431892 6.314253 3.972007 47 H 5.435421 7.015244 8.902932 7.514375 5.115283 48 H 6.733470 8.114480 9.912036 8.024181 5.638490 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933767 4.492467 0.000000 45 H 4.541886 7.159916 6.058753 1.774487 0.000000 46 H 3.526077 6.463848 6.099972 4.760914 4.392315 47 H 4.919924 6.935396 6.024054 4.927446 4.838894 48 H 3.562829 5.198337 4.597859 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697667727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153898305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000006 -0.000013 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 0.000000025 -0.000003140 -0.000002194 2 9 -0.000000414 -0.000001487 -0.000000929 3 9 0.000002395 0.000003143 0.000001600 4 8 0.000000830 0.000001028 0.000000426 5 7 -0.000002415 0.000000709 0.000001040 6 7 -0.000002271 0.000001564 0.000001629 7 7 -0.000003183 0.000002415 0.000002744 8 7 0.000000440 -0.000000956 -0.000000873 9 7 -0.000000244 0.000001704 0.000001223 10 6 -0.000002426 0.000002339 0.000002269 11 6 -0.000002098 0.000001337 0.000001250 12 6 -0.000001528 -0.000000422 0.000000072 13 6 0.000000369 -0.000000022 -0.000000192 14 6 0.000000774 -0.000001414 -0.000000988 15 6 0.000002487 -0.000001167 -0.000001392 16 6 -0.000000106 -0.000001746 -0.000001464 17 6 -0.000000527 -0.000002892 -0.000001931 18 6 -0.000000198 -0.000001655 -0.000000762 19 6 -0.000000144 0.000000892 0.000000985 20 6 -0.000000128 -0.000000868 -0.000000664 21 6 -0.000001038 -0.000001401 -0.000000766 22 6 -0.000001128 -0.000000651 -0.000000221 23 6 -0.000000266 0.000000507 0.000000278 24 6 0.000000582 0.000000930 0.000000321 25 6 0.000000632 0.000000267 0.000000064 26 6 0.000000657 0.000000430 0.000000033 27 6 0.000001480 0.000001563 0.000000637 28 6 0.000001927 0.000001881 0.000000835 29 6 0.000001455 0.000001245 0.000000537 30 6 0.000000728 0.000000062 -0.000000196 31 6 0.000000382 -0.000000399 -0.000000455 32 1 -0.000003193 0.000003153 0.000003028 33 1 -0.000002256 0.000000855 0.000001249 34 1 0.000000594 0.000000430 0.000000440 35 1 0.000000488 -0.000002042 -0.000001481 36 1 -0.000000917 -0.000003531 -0.000002239 37 1 -0.000001654 -0.000002277 -0.000001175 38 1 -0.000001677 -0.000001123 -0.000000329 39 1 0.000001264 0.000001787 0.000000970 40 1 0.000001298 0.000000596 0.000000107 41 1 0.000001662 0.000002151 0.000001067 42 1 0.000001780 0.000001580 0.000000668 43 1 0.000000446 -0.000000567 -0.000000522 44 1 -0.000001921 -0.000001063 -0.000000261 45 1 -0.000001810 -0.000000742 -0.000000033 46 1 0.000002931 -0.000000306 -0.000000995 47 1 0.000003005 -0.000001888 -0.000002109 48 1 0.000002913 -0.000000808 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003531 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000081 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 DE= 2.55D-11 DEPred=-1.62D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 7.70D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00276 0.00302 0.00333 0.00391 0.00844 Eigenvalues --- 0.01018 0.01195 0.01386 0.01599 0.01652 Eigenvalues --- 0.01804 0.01882 0.02035 0.02064 0.02124 Eigenvalues --- 0.02126 0.02149 0.02161 0.02170 0.02185 Eigenvalues --- 0.02190 0.02199 0.02207 0.02217 0.02218 Eigenvalues --- 0.02230 0.02241 0.02247 0.02281 0.02403 Eigenvalues --- 0.02444 0.02503 0.02605 0.03218 0.04292 Eigenvalues --- 0.04571 0.04872 0.04953 0.05422 0.05541 Eigenvalues --- 0.05648 0.05713 0.05902 0.06200 0.07173 Eigenvalues --- 0.07230 0.08268 0.08477 0.09286 0.12506 Eigenvalues --- 0.14584 0.15276 0.15610 0.15909 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16024 0.16040 0.16121 0.16360 0.18094 Eigenvalues --- 0.19237 0.19719 0.21094 0.22014 0.22130 Eigenvalues --- 0.22884 0.22977 0.23100 0.23547 0.23701 Eigenvalues --- 0.24065 0.24563 0.24827 0.24917 0.24986 Eigenvalues --- 0.24999 0.25036 0.25659 0.25868 0.25920 Eigenvalues --- 0.26639 0.27186 0.29086 0.30359 0.30526 Eigenvalues --- 0.31024 0.32787 0.33643 0.34425 0.34487 Eigenvalues --- 0.34570 0.34647 0.34779 0.35001 0.35295 Eigenvalues --- 0.35360 0.35385 0.35390 0.35429 0.35441 Eigenvalues --- 0.35647 0.35889 0.35928 0.36148 0.36648 Eigenvalues --- 0.39721 0.41061 0.41223 0.41730 0.42323 Eigenvalues --- 0.42899 0.43624 0.45362 0.45855 0.46347 Eigenvalues --- 0.46522 0.46808 0.46975 0.47145 0.47511 Eigenvalues --- 0.47809 0.47859 0.48368 0.50639 0.51815 Eigenvalues --- 0.52356 0.53249 0.54066 0.55832 0.59040 Eigenvalues --- 0.64399 0.65983 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.04585983D-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= 2.75993127D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54420 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85584 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.078042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996071 7.974823 6.693980 2 9 0 -2.038126 10.787577 2.824711 3 9 0 2.440952 9.512467 0.035171 4 8 0 1.047974 8.396781 4.481109 5 7 0 1.087931 11.139000 5.108310 6 7 0 2.083347 10.848663 5.971078 7 7 0 2.747582 12.428258 4.491607 8 7 0 -0.526354 7.362079 6.472245 9 7 0 3.815180 4.285571 11.925218 10 6 0 3.051636 11.649009 5.561537 11 6 0 1.503421 12.072366 4.231496 12 6 0 -0.148086 10.400040 5.135558 13 6 0 -0.088704 9.166193 4.191896 14 6 0 -1.387565 8.313190 4.362776 15 6 0 -1.368384 7.090110 3.438882 16 6 0 -1.515879 7.867164 5.790906 17 6 0 -2.201026 7.295039 8.054212 18 6 0 -0.886077 7.039129 7.760471 19 6 0 3.019289 4.756686 11.220309 20 6 0 0.115072 6.461039 8.663559 21 6 0 -0.087257 6.431151 10.051188 22 6 0 0.859999 5.870704 10.893295 23 6 0 2.038723 5.334167 10.354914 24 6 0 2.256645 5.367941 8.970758 25 6 0 1.300279 5.927556 8.137024 26 6 0 0.048410 9.649376 2.757048 27 6 0 1.189596 9.340266 2.017451 28 6 0 1.330602 9.824671 0.724675 29 6 0 0.366473 10.621242 0.122428 30 6 0 -0.777356 10.936635 0.850029 31 6 0 -0.915586 10.450044 2.140767 32 1 0 4.011436 11.675381 6.058975 33 1 0 0.873563 12.455477 3.441213 34 1 0 0.878921 7.970455 5.343524 35 1 0 -2.246648 8.942974 4.115812 36 1 0 -2.738700 7.101064 8.971635 37 1 0 -0.983877 6.867293 10.480754 38 1 0 0.701055 5.852606 11.966632 39 1 0 3.171218 4.953629 8.558852 40 1 0 1.460887 5.950179 7.064502 41 1 0 1.965250 8.729735 2.462915 42 1 0 0.512653 10.983690 -0.889369 43 1 0 -1.563616 11.555329 0.430261 44 1 0 -0.969576 11.061130 4.855775 45 1 0 -0.295177 10.072933 6.166293 46 1 0 -0.483372 6.483230 3.642208 47 1 0 -2.259494 6.476093 3.593539 48 1 0 -1.340523 7.402880 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878574 0.000000 3 F 8.733001 5.428590 0.000000 4 O 4.629162 4.240705 4.790774 0.000000 5 N 5.404206 3.887230 5.496637 2.813315 0.000000 6 N 5.880649 5.185547 6.094940 3.050202 1.348895 7 N 7.594279 5.326667 5.334387 4.375109 2.190194 8 N 2.554237 5.227236 7.407091 2.741120 4.327976 9 N 9.347170 12.623649 13.060711 8.942832 10.043785 10 C 7.166368 5.842770 5.956381 3.969757 2.078861 11 C 6.564992 4.021478 5.004118 3.712097 1.346330 12 C 4.052330 3.010391 5.788337 2.423202 1.440327 13 C 4.016537 2.880682 4.878261 1.402738 2.473106 14 C 2.852420 2.985208 5.901184 2.439844 3.830027 15 C 3.745363 3.807495 5.653680 2.938097 5.021353 16 C 1.737268 4.195219 7.175794 2.927355 4.236825 17 C 1.715936 6.290631 9.527327 4.953473 5.854196 18 C 2.542637 6.303952 8.767371 4.042028 5.266841 19 C 8.187101 11.508048 12.167960 7.909057 9.045475 20 C 3.981205 7.579402 9.442987 4.702157 5.955633 21 C 4.702656 8.660619 10.779933 6.014834 6.926540 22 C 6.077075 9.883159 11.561173 6.894384 7.827705 23 C 6.762001 10.152061 11.140784 6.697967 7.882065 24 C 6.290515 9.251563 9.851690 5.549028 7.041983 25 C 4.973158 7.936336 8.932679 4.418873 6.031364 26 C 5.250946 2.377754 3.626516 2.353829 2.971198 27 C 6.422941 3.628301 2.350527 2.641938 3.577595 28 C 7.600963 4.084810 1.343788 4.028591 4.582859 29 C 7.841908 3.621063 2.353818 4.940726 5.064345 30 C 6.917137 2.347579 3.612445 4.792435 4.653300 31 C 5.584522 1.357131 4.071724 3.680851 3.646238 32 H 7.950001 6.917070 6.590207 4.692652 3.120632 33 H 6.755059 3.411730 4.766460 4.193425 2.135012 34 H 4.103573 4.773862 5.744246 0.976776 3.184131 35 H 2.854102 2.261191 6.240957 3.359509 4.114244 36 H 2.453041 7.201796 10.606793 6.015198 6.772985 37 H 4.428906 8.665741 11.306485 6.516402 7.169591 38 H 6.780369 10.743918 12.600857 7.913673 8.667884 39 H 7.116236 9.698072 9.693784 5.743818 7.382760 40 H 4.909272 7.322523 7.941154 3.581938 5.557846 41 H 6.564032 4.515820 2.594784 2.241732 3.684068 42 H 8.880969 4.509914 2.595690 5.985040 6.027206 43 H 7.355687 2.558905 4.512865 5.762482 5.393345 44 H 4.124436 2.311245 6.104775 3.362980 2.074409 45 H 3.460541 3.835982 6.737299 2.730089 2.041768 46 H 4.225141 4.648975 5.544246 2.590454 5.127831 47 H 3.521573 4.385088 6.631421 3.926343 5.936539 48 H 4.645049 3.482846 4.929882 3.325336 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383832 6.348839 0.000000 9 N 9.029131 11.077079 7.618972 0.000000 10 C 1.321310 1.358097 5.657665 9.762154 0.000000 11 C 2.204519 1.319944 5.597119 11.188018 2.084516 12 C 2.424593 3.593499 3.340513 9.959603 3.461156 13 C 3.273224 4.333060 2.940469 9.943091 4.231079 14 C 4.589389 5.835223 2.469040 10.024012 5.680777 15 C 5.696770 6.822406 3.159790 10.332119 6.695207 16 C 4.677204 6.377214 1.303263 8.881317 5.934405 17 C 5.943361 7.970621 2.304700 7.761206 7.263673 18 C 5.150918 7.275415 1.375945 6.857771 6.449177 19 C 8.095838 10.207951 6.473312 1.162879 8.917783 20 C 5.511334 7.742286 2.454619 5.390908 6.720192 21 C 6.393218 8.655088 3.724013 4.831616 7.565426 22 C 7.106679 9.356607 4.867429 3.508648 8.162091 23 C 7.044833 9.230762 5.076137 2.592529 7.992477 24 C 6.250315 8.375672 4.238424 3.511323 7.190731 25 C 5.433398 7.592291 2.857610 4.834383 6.514247 26 C 3.988640 4.244574 4.400543 11.270063 4.569799 27 C 4.324953 4.252583 5.167485 11.428363 4.621475 28 C 5.398141 4.793357 6.522822 12.739973 5.448431 29 C 6.099679 5.293837 7.193014 13.832576 6.152261 30 C 5.866558 5.283106 6.667066 13.710866 6.112852 31 C 4.880961 4.781065 5.333736 12.494654 5.373829 32 H 2.099694 2.149602 6.274305 9.437194 1.081367 33 H 3.231972 2.148492 6.090125 12.139968 3.144864 34 H 3.182538 4.908122 1.902348 8.094362 4.277848 35 H 5.081586 6.101701 3.318345 10.928128 6.122464 36 H 6.804409 8.862784 3.348068 7.720362 8.114220 37 H 6.752507 8.984319 4.064762 5.637616 7.959200 38 H 7.925780 10.163831 5.828664 3.486415 8.952584 39 H 6.529278 8.520095 4.881250 3.491906 7.336642 40 H 5.057488 7.088080 2.508656 5.651564 6.104593 41 H 4.100123 4.290303 4.914601 10.616403 4.393615 42 H 7.039250 6.003048 8.269762 14.831896 6.964429 43 H 6.670860 5.986900 7.427303 14.625829 6.902125 44 H 3.257204 3.977301 4.061084 10.898583 4.124785 45 H 2.509431 4.196488 2.737843 9.140778 3.748454 46 H 5.573929 6.819377 2.963668 9.587257 6.547166 47 H 6.605477 7.829789 3.475010 10.541201 7.670735 48 H 6.033850 6.810000 4.161051 11.277608 6.882422 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554478 0.000000 14 C 4.744095 2.547242 1.563284 0.000000 15 C 5.805030 3.914520 2.552397 1.532929 0.000000 16 C 5.406631 2.952254 2.506220 1.501652 2.481448 17 C 7.152547 4.730131 4.783368 3.914722 4.694312 18 C 6.595213 4.327877 4.230240 3.663203 4.348719 19 C 10.230372 8.882787 8.860133 8.893528 9.232939 20 C 7.284070 5.294504 5.230215 4.917836 5.467506 21 C 8.259684 6.318165 6.466202 6.131143 6.767430 22 C 9.124372 7.394773 7.527884 7.325638 7.875336 23 C 9.120642 7.595188 7.562616 7.517962 7.907162 24 C 8.244832 6.768568 6.539488 6.571778 6.834352 25 C 7.283756 5.577605 5.289809 5.211593 5.526829 26 C 3.187779 2.501882 1.520216 2.534913 3.003672 27 C 3.530559 3.554589 2.528352 3.632794 3.691467 28 C 4.168907 4.687584 3.803898 4.786312 4.704176 29 C 4.503649 5.044320 4.345679 5.136565 5.145627 30 C 4.233928 4.364592 3.844058 4.426535 4.674101 31 C 3.585342 3.091978 2.557174 3.118691 3.630329 32 H 3.128484 4.447562 5.156855 6.582601 7.538704 33 H 1.080761 2.852962 3.508400 4.808380 5.814937 34 H 4.295611 2.645916 1.921544 2.493249 3.074581 35 H 4.885642 2.750797 2.170792 1.093454 2.159325 36 H 8.073311 5.684190 5.842358 4.953423 5.699934 37 H 8.504861 6.461422 6.755443 6.299464 7.055881 38 H 9.957988 8.250077 8.488233 8.260474 8.862083 39 H 8.496115 7.238792 6.887895 7.048135 7.168448 40 H 6.746029 5.109881 4.582122 4.582229 4.738074 41 H 3.809770 3.794618 2.720036 3.876126 3.841093 42 H 5.328236 6.089086 5.429934 6.190915 6.118171 43 H 4.911561 5.047597 4.693957 5.099719 5.387773 44 H 2.743727 1.090946 2.192591 2.822931 4.235048 45 H 3.313024 1.091353 2.182442 2.746395 4.181839 46 H 5.960960 4.205224 2.766986 2.164610 1.092196 47 H 6.773831 4.715212 3.508133 2.174146 1.093166 48 H 5.768579 4.234729 2.813641 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612042 5.694902 0.000000 20 C 3.590170 2.535974 1.466988 4.228034 0.000000 21 C 4.717320 3.033519 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423868 23 C 6.315176 5.207084 4.265265 1.429651 2.798385 24 C 5.530779 4.942125 3.759571 2.452700 2.423958 25 C 4.146938 3.759788 2.481439 3.719218 1.402341 26 C 3.850659 6.217943 5.720219 10.217208 6.712437 27 C 4.871200 7.219540 6.525790 10.442681 7.322247 28 C 6.131964 8.520184 7.885134 11.776861 8.707319 29 C 6.577221 8.976016 8.528781 12.829396 9.503757 30 C 5.863389 8.196847 7.934518 12.654998 9.048681 31 C 4.511667 6.824606 6.573910 11.416464 7.715000 32 H 6.717559 7.858947 6.955254 8.688617 7.011053 33 H 5.681823 7.573835 7.147667 11.153020 7.986331 34 H 2.438419 4.158135 3.134361 7.031791 3.726182 35 H 2.120690 4.269516 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611133 2.940842 37 H 4.824671 2.748186 2.727459 4.585514 2.162158 38 H 6.863879 5.080326 4.649582 2.670627 3.409378 39 H 6.174067 5.881995 4.631239 2.673055 3.409293 40 H 3.762714 4.024647 2.679259 4.596060 2.151553 41 H 4.892629 7.118905 6.249185 9.674093 6.856976 42 H 7.645505 10.047778 9.609149 13.845689 10.576903 43 H 6.507023 8.756768 8.636382 13.551742 9.826341 44 H 3.372586 5.092142 4.961927 9.806342 6.069309 45 H 2.548813 3.861760 3.477719 8.049301 4.410263 46 H 2.756491 4.803660 4.175079 8.525092 5.056934 47 H 2.704896 4.535603 4.423416 9.433426 5.598561 48 H 3.435119 5.728412 5.400109 10.195705 6.506953 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791348 2.428897 1.401612 0.000000 25 C 2.417207 2.791794 2.411731 1.386693 0.000000 26 C 7.973699 9.007529 8.961582 7.862391 6.660576 27 C 8.639111 9.535571 9.288872 8.078765 7.007711 28 C 10.025475 10.920447 10.649298 9.419017 8.374446 29 C 10.786242 11.782307 11.638443 10.462450 9.334689 30 C 10.268250 11.367136 11.386869 10.303483 9.083377 31 C 8.911364 10.036425 10.117923 9.085131 7.830585 32 H 7.761379 8.185138 7.909341 7.165304 6.686266 33 H 8.994857 9.944494 9.993494 9.095161 8.052731 34 H 5.046292 5.933740 5.780068 4.672048 3.486348 35 H 6.797125 8.063769 8.385361 7.525358 6.151713 36 H 2.940130 4.261126 5.278177 5.287456 4.288012 37 H 1.085667 2.136178 3.391522 3.876742 3.404930 38 H 2.150598 1.085192 2.157724 3.410282 3.876930 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146170 1.084716 41 H 8.190126 8.970337 8.591794 7.330661 6.363168 42 H 11.865130 12.848909 12.675957 11.480429 10.375963 43 H 10.999958 12.151706 12.254731 11.216874 9.963329 44 H 7.014807 8.169426 8.490494 7.730070 6.501724 45 H 5.328998 6.429441 6.741479 6.042663 4.859364 46 H 6.421421 7.399871 7.262350 6.094670 4.867602 47 H 6.813359 7.961418 8.092889 7.109008 5.797942 48 H 7.821812 8.914304 8.894359 7.769359 6.492896 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397222 1.386319 32 H 5.541930 5.454306 6.250339 7.045534 7.114168 33 H 3.003857 3.439696 3.809146 3.825688 3.427338 34 H 3.193491 3.610494 4.997589 5.877850 5.633202 35 H 2.759082 4.045829 5.007386 5.058863 4.098639 36 H 7.272068 8.294951 9.591121 10.017096 9.193419 37 H 8.274131 9.081139 10.453898 11.100022 10.457201 38 H 9.982878 10.554082 11.939649 12.772509 12.313078 39 H 8.090915 8.121536 9.406872 10.543324 10.526801 40 H 5.850925 6.085969 7.431155 8.438540 8.276119 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385020 2.166224 1.084985 44 H 2.726536 3.959732 4.887293 4.937924 4.012287 45 H 3.452595 4.467018 5.684716 6.104648 5.407508 46 H 3.330283 3.687997 4.792466 5.498566 5.264552 47 H 4.011965 4.752238 5.686136 6.010538 5.442427 48 H 2.666321 3.208602 3.972327 4.292070 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985628 4.160225 0.000000 34 H 4.430155 4.904181 4.871779 0.000000 35 H 2.818473 7.099686 4.746417 3.496033 0.000000 36 H 7.823054 8.658655 8.503162 5.196750 5.216681 37 H 9.077233 8.223320 9.177855 5.574775 6.812894 38 H 10.968026 8.931055 10.784731 6.955751 8.937264 39 H 9.386393 7.220617 9.367346 4.969326 8.062800 40 H 7.080931 6.347781 7.469409 2.716978 5.603339 41 H 3.370825 5.078912 4.003748 3.170888 4.529638 42 H 3.392104 7.810211 4.588066 6.932726 6.068781 43 H 2.137154 7.923259 3.976926 6.554194 4.568831 44 H 2.783453 5.160956 2.709677 3.634158 2.581674 45 H 4.090475 4.596332 3.803752 2.544773 3.047871 46 H 4.263421 7.280281 6.127757 2.638590 3.063296 47 H 4.439474 8.510906 6.752206 3.891685 2.521594 48 H 3.086878 7.768250 5.615347 3.736387 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326262 0.000000 38 H 4.728696 2.465039 0.000000 39 H 6.301508 4.961918 4.303816 0.000000 40 H 4.753759 4.299854 4.961627 2.480207 0.000000 41 H 8.194093 8.743671 10.009830 7.271436 5.399530 42 H 11.085373 12.184582 13.843420 11.519483 9.460415 43 H 9.704451 11.105233 13.066661 11.492393 9.196656 44 H 5.979317 7.016328 8.971288 8.255938 6.075150 45 H 4.761592 5.418949 7.242069 6.629292 4.570300 46 H 5.819881 6.867585 8.431879 6.314198 3.971949 47 H 5.435453 7.015267 8.902936 7.514311 5.115213 48 H 6.733489 8.114480 9.912027 8.024141 5.638451 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525686 0.000000 44 H 4.446839 5.933774 4.492470 0.000000 45 H 4.541886 7.159919 6.058754 1.774487 0.000000 46 H 3.526084 6.463854 6.099978 4.760914 4.392311 47 H 4.919926 6.935394 6.024053 4.927443 4.838891 48 H 3.562827 5.198337 4.597863 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738682 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693805892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150036450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000007 0.000020 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1643 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000372 -0.000003396 -0.000002100 2 9 -0.000000064 -0.000001655 -0.000001273 3 9 0.000002774 0.000003012 0.000001320 4 8 0.000000883 0.000000694 -0.000000122 5 7 -0.000001691 0.000000960 0.000000796 6 7 -0.000002328 0.000001583 0.000001763 7 7 -0.000002500 0.000002570 0.000002003 8 7 0.000000162 -0.000001164 -0.000000606 9 7 -0.000000475 0.000001671 0.000001029 10 6 -0.000003362 0.000001964 0.000002574 11 6 -0.000002575 0.000001295 0.000002052 12 6 -0.000001670 -0.000001006 0.000000044 13 6 0.000000532 0.000000802 -0.000000280 14 6 0.000000334 -0.000002372 -0.000000976 15 6 0.000002810 -0.000000607 -0.000001047 16 6 0.000000836 -0.000001335 -0.000001272 17 6 -0.000000636 -0.000002664 -0.000002159 18 6 0.000000045 -0.000001631 -0.000000983 19 6 0.000000142 0.000001116 0.000001217 20 6 0.000000020 -0.000001016 -0.000000676 21 6 -0.000001025 -0.000001342 -0.000000975 22 6 -0.000000740 -0.000000921 -0.000000316 23 6 -0.000000565 0.000000495 0.000000147 24 6 0.000000736 0.000000904 0.000000731 25 6 0.000000269 0.000000419 0.000000056 26 6 0.000000463 0.000000185 0.000000285 27 6 0.000001653 0.000001528 0.000000617 28 6 0.000001487 0.000001991 0.000001392 29 6 0.000001567 0.000001237 0.000000323 30 6 0.000000779 0.000000015 -0.000000043 31 6 -0.000000058 -0.000000205 0.000000072 32 1 -0.000003120 0.000003199 0.000002915 33 1 -0.000002288 0.000000960 0.000001122 34 1 0.000000425 0.000000573 0.000000344 35 1 0.000000436 -0.000001804 -0.000001567 36 1 -0.000000969 -0.000003537 -0.000002273 37 1 -0.000001696 -0.000002361 -0.000001167 38 1 -0.000001724 -0.000001158 -0.000000372 39 1 0.000001219 0.000001861 0.000000952 40 1 0.000001372 0.000000631 0.000000163 41 1 0.000001675 0.000002051 0.000001056 42 1 0.000001725 0.000001596 0.000000677 43 1 0.000000478 -0.000000564 -0.000000587 44 1 -0.000001893 -0.000000902 -0.000000308 45 1 -0.000001772 -0.000000551 0.000000017 46 1 0.000002881 -0.000000311 -0.000001019 47 1 0.000002930 -0.000001974 -0.000002147 48 1 0.000002891 -0.000000841 -0.000001400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000123 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 DE= 2.96D-11 DEPred=-3.08D-11 R=-9.60D-01 Trust test=-9.60D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00263 0.00324 0.00354 0.00375 0.00850 Eigenvalues --- 0.00998 0.01183 0.01396 0.01636 0.01653 Eigenvalues --- 0.01809 0.01886 0.02045 0.02064 0.02111 Eigenvalues --- 0.02125 0.02140 0.02170 0.02175 0.02185 Eigenvalues --- 0.02189 0.02199 0.02209 0.02214 0.02217 Eigenvalues --- 0.02227 0.02243 0.02244 0.02279 0.02410 Eigenvalues --- 0.02437 0.02497 0.02616 0.03260 0.04317 Eigenvalues --- 0.04576 0.04858 0.04912 0.05451 0.05512 Eigenvalues --- 0.05643 0.05737 0.05911 0.06216 0.07023 Eigenvalues --- 0.07236 0.08284 0.08647 0.09300 0.12520 Eigenvalues --- 0.14733 0.15273 0.15591 0.15904 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16026 0.16046 0.16130 0.16407 0.18216 Eigenvalues --- 0.19188 0.19917 0.21030 0.21996 0.22109 Eigenvalues --- 0.22708 0.22949 0.23106 0.23516 0.23643 Eigenvalues --- 0.24041 0.24599 0.24842 0.24906 0.24967 Eigenvalues --- 0.24999 0.25046 0.25628 0.25894 0.26153 Eigenvalues --- 0.26602 0.27479 0.29109 0.30317 0.30545 Eigenvalues --- 0.30956 0.32949 0.33703 0.34425 0.34483 Eigenvalues --- 0.34569 0.34660 0.34767 0.34998 0.35294 Eigenvalues --- 0.35360 0.35385 0.35387 0.35428 0.35439 Eigenvalues --- 0.35644 0.35899 0.35930 0.36168 0.36676 Eigenvalues --- 0.39788 0.40949 0.41341 0.41721 0.42327 Eigenvalues --- 0.42904 0.43608 0.45363 0.45939 0.46355 Eigenvalues --- 0.46517 0.46850 0.46947 0.47212 0.47515 Eigenvalues --- 0.47781 0.47861 0.48411 0.50613 0.51382 Eigenvalues --- 0.52159 0.52841 0.54002 0.55729 0.58972 Eigenvalues --- 0.64379 0.65969 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.06159338D-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= 2.63033352D-03 Quartic linear search produced a step of -0.72009. Iteration 1 RMS(Cart)= 0.00003269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 0.00000 3.28296 R2 3.24265 -0.00000 -0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 -0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 0.00000 2.49433 R13 2.46281 0.00000 -0.00000 0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 -0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 -0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06578 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 0.00000 2.65057 R34 2.65004 -0.00000 -0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 -0.00000 0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 -0.00000 0.00000 -0.00000 2.65042 R38 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 -0.00000 0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 -0.00000 0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 -0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 -0.00000 0.00000 0.00000 1.56355 A2 1.85584 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00435 D101 -3.10098 0.00000 0.00000 0.00000 0.00000 -3.10098 D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 -0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 -0.00000 -0.00000 -0.00000 -0.03131 D106 3.09895 -0.00000 -0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 -0.00000 0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D110 0.00114 -0.00000 -0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 -0.00000 0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 -0.00000 0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 0.00000 3.13148 D122 0.00103 0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.846375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974794 6.693972 2 9 0 -2.038127 10.787585 2.824717 3 9 0 2.440944 9.512468 0.035166 4 8 0 1.047966 8.396767 4.481098 5 7 0 1.087949 11.138983 5.108308 6 7 0 2.083367 10.848628 5.971068 7 7 0 2.747612 12.428223 4.491602 8 7 0 -0.526358 7.362086 6.472249 9 7 0 3.815197 4.285622 11.925231 10 6 0 3.051663 11.648964 5.561525 11 6 0 1.503445 12.072348 4.231498 12 6 0 -0.148076 10.400034 5.135557 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387574 8.313193 4.362778 15 6 0 -1.368407 7.090119 3.438879 16 6 0 -1.515885 7.867163 5.790907 17 6 0 -2.201039 7.295011 8.054204 18 6 0 -0.886085 7.039122 7.760471 19 6 0 3.019302 4.756727 11.220321 20 6 0 0.115068 6.461041 8.663560 21 6 0 -0.087283 6.431112 10.051186 22 6 0 0.859978 5.870678 10.893296 23 6 0 2.038730 5.334194 10.354922 24 6 0 2.256673 5.368006 8.970771 25 6 0 1.300301 5.927608 8.137033 26 6 0 0.048404 9.649375 2.757046 27 6 0 1.189589 9.340264 2.017447 28 6 0 1.330596 9.824675 0.724674 29 6 0 0.366470 10.621253 0.122431 30 6 0 -0.777357 10.936648 0.850035 31 6 0 -0.915589 10.450051 2.140770 32 1 0 4.011466 11.675322 6.058956 33 1 0 0.873586 12.455471 3.441220 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246653 8.942986 4.115822 36 1 0 -2.738717 7.101023 8.971622 37 1 0 -0.983925 6.867212 10.480748 38 1 0 0.701016 5.852549 11.966629 39 1 0 3.171266 4.953735 8.558870 40 1 0 1.460927 5.950260 7.064515 41 1 0 1.965240 8.729726 2.462907 42 1 0 0.512651 10.983706 -0.889364 43 1 0 -1.563614 11.555347 0.430270 44 1 0 -0.969559 11.061133 4.855775 45 1 0 -0.295170 10.072930 6.166293 46 1 0 -0.483396 6.483232 3.642196 47 1 0 -2.259519 6.476105 3.593538 48 1 0 -1.340551 7.402893 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629170 4.240705 4.790771 0.000000 5 N 5.404235 3.887238 5.496627 2.813315 0.000000 6 N 5.880675 5.185554 6.094926 3.050196 1.348895 7 N 7.594308 5.326678 5.334369 4.375106 2.190194 8 N 2.554236 5.227234 7.407095 2.741120 4.327964 9 N 9.347172 12.623640 13.060710 8.942830 10.043748 10 C 7.166395 5.842778 5.956361 3.969750 2.078860 11 C 6.565021 4.021490 5.004108 3.712097 1.346330 12 C 4.052358 3.010394 5.788331 2.423203 1.440328 13 C 4.016549 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901189 2.439844 3.830028 15 C 3.745346 3.807489 5.653688 2.938095 5.021352 16 C 1.737269 4.195221 7.175798 2.927356 4.236826 17 C 1.715935 6.290640 9.527334 4.953482 5.854218 18 C 2.542637 6.303955 8.767377 4.042034 5.266843 19 C 8.187103 11.508040 12.167960 7.909056 9.045441 20 C 3.981205 7.579401 9.442992 4.702162 5.955624 21 C 4.702655 8.660630 10.779951 6.014854 6.926562 22 C 6.077075 9.883165 11.561188 6.894400 7.827713 23 C 6.762003 10.152055 11.140786 6.697968 7.882038 24 C 6.290518 9.251547 9.851678 5.549011 7.041925 25 C 4.973161 7.936321 8.932667 4.418855 6.031310 26 C 5.250955 2.377754 3.626516 2.353828 2.971198 27 C 6.422948 3.628301 2.350528 2.641935 3.577589 28 C 7.600970 4.084810 1.343788 4.028588 4.582852 29 C 7.841917 3.621063 2.353818 4.940723 5.064340 30 C 6.917148 2.347579 3.612445 4.792433 4.653299 31 C 5.584533 1.357130 4.071725 3.680850 3.646240 32 H 7.950027 6.917078 6.590184 4.692643 3.120632 33 H 6.755088 3.411744 4.766454 4.193428 2.135012 34 H 4.103582 4.773861 5.744245 0.976776 3.184117 35 H 2.854103 2.261190 6.240964 3.359508 4.114244 36 H 2.453039 7.201806 10.606800 6.015208 6.773012 37 H 4.428905 8.665765 11.306515 6.516435 7.169644 38 H 6.780368 10.743931 12.600880 7.913697 8.667910 39 H 7.116239 9.698046 9.693758 5.743788 7.382674 40 H 4.909277 7.322499 7.941128 3.581896 5.557761 41 H 6.564037 4.515820 2.594784 2.241729 3.684061 42 H 8.880977 4.509914 2.595691 5.985038 6.027200 43 H 7.355699 2.558905 4.512865 5.762481 5.393347 44 H 4.124472 2.311247 6.104765 3.362980 2.074409 45 H 3.460572 3.835983 6.737296 2.730095 2.041769 46 H 4.225127 4.648969 5.544249 2.590452 5.127828 47 H 3.521547 4.385084 6.631429 3.926341 5.936539 48 H 4.645033 3.482836 4.929894 3.325336 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383813 6.348825 0.000000 9 N 9.029083 11.077027 7.618973 0.000000 10 C 1.321310 1.358097 5.657647 9.762097 0.000000 11 C 2.204519 1.319944 5.597109 11.187977 2.084516 12 C 2.424593 3.593499 3.340504 9.959580 3.461156 13 C 3.273220 4.333059 2.940467 9.943084 4.231074 14 C 4.589385 5.835223 2.469041 10.024014 5.680774 15 C 5.696764 6.822404 3.159802 10.332141 6.695201 16 C 4.677200 6.377215 1.303263 8.881318 5.934402 17 C 5.943381 7.970643 2.304699 7.761209 7.263692 18 C 5.150917 7.275415 1.375945 6.857772 6.449175 19 C 8.095794 10.207905 6.473313 1.162879 8.917731 20 C 5.511319 7.742273 2.454619 5.390909 6.720175 21 C 6.393241 8.655111 3.724015 4.831617 7.565448 22 C 7.106687 9.356615 4.867431 3.508648 8.162098 23 C 7.044796 9.230725 5.076137 2.592529 7.992434 24 C 6.250237 8.375598 4.238422 3.511323 7.190646 25 C 5.433326 7.592225 2.857607 4.834383 6.514171 26 C 3.988637 4.244574 4.400543 11.270058 4.569795 27 C 4.324942 4.252573 5.167487 11.428360 4.621462 28 C 5.398129 4.793344 6.522824 12.739970 5.448416 29 C 6.099671 5.293830 7.193017 13.832571 6.152251 30 C 5.866555 5.283106 6.667067 13.710859 6.112849 31 C 4.880961 4.781069 5.333735 12.494647 5.373830 32 H 2.099694 2.149602 6.274285 9.437127 1.081367 33 H 3.231972 2.148492 6.090119 12.139932 3.144864 34 H 3.182516 4.908105 1.902351 8.094359 4.277825 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804437 8.862813 3.348067 7.720368 8.114249 37 H 6.752567 8.984380 4.064768 5.637615 7.959263 38 H 7.925809 10.163861 5.828667 3.486416 8.952615 39 H 6.529166 8.519984 4.881246 3.491907 7.336516 40 H 5.057378 7.087979 2.508652 5.651563 6.104477 41 H 4.100109 4.290290 4.914603 10.616402 4.393598 42 H 7.039242 6.003039 8.269765 14.831891 6.964419 43 H 6.670860 5.986903 7.427304 14.625822 6.902125 44 H 3.257206 3.977300 4.061079 10.898562 4.124785 45 H 2.509434 4.196489 2.737833 9.140756 3.748455 46 H 5.573922 6.819371 2.963685 9.587287 6.547156 47 H 6.605472 7.829788 3.475023 10.541228 7.670730 48 H 6.033845 6.809999 4.161062 11.277631 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744099 2.547243 1.563285 0.000000 15 C 5.805031 3.914519 2.552397 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152568 4.730151 4.783377 3.914721 4.694303 18 C 6.595216 4.327882 4.230245 3.663204 4.348723 19 C 10.230336 8.882766 8.860128 8.893531 9.232959 20 C 7.284061 5.294499 5.230216 4.917838 5.467516 21 C 8.259705 6.318184 6.466217 6.131148 6.767435 22 C 9.124381 7.394782 7.527895 7.325642 7.875346 23 C 9.120613 7.595171 7.562612 7.517964 7.907181 24 C 8.244772 6.768529 6.539470 6.571778 6.834377 25 C 7.283702 5.577567 5.289790 5.211592 5.526852 26 C 3.187782 2.501881 1.520215 2.534915 3.003671 27 C 3.530554 3.554584 2.528351 3.632798 3.691471 28 C 4.168900 4.687579 3.803897 4.786317 4.704181 29 C 4.503645 5.044316 4.345678 5.136570 5.145632 30 C 4.233930 4.364590 3.844057 4.426538 4.674102 31 C 3.585347 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156849 6.582596 7.538695 33 H 1.080761 2.852962 3.508404 4.808387 5.814942 34 H 4.295599 2.645908 1.921543 2.493253 3.074592 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073338 5.684214 5.842369 4.953422 5.699923 37 H 8.504915 6.461466 6.755473 6.299473 7.055880 38 H 9.958015 8.250098 8.488250 8.260480 8.862089 39 H 8.496025 7.238734 6.887865 7.048132 7.168478 40 H 6.745944 5.109820 4.582088 4.582227 4.738106 41 H 3.809763 3.794613 2.720035 3.876129 3.841098 42 H 5.328231 6.089081 5.429933 6.190920 6.118176 43 H 4.911566 5.047596 4.693958 5.099723 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235047 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960959 4.205223 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508134 2.174146 1.093166 48 H 5.768581 4.234727 2.813641 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217204 6.712439 27 C 4.871203 7.219546 6.525795 10.442679 7.322250 28 C 6.131967 8.520191 7.885139 11.776859 8.707322 29 C 6.577225 8.976024 8.528787 12.829393 9.503760 30 C 5.863392 8.196855 7.934523 12.654993 9.048682 31 C 4.511669 6.824614 6.573914 11.416459 7.715001 32 H 6.717554 7.858967 6.955250 8.688557 7.011035 33 H 5.681828 7.573855 7.147672 11.152989 7.986325 34 H 2.438423 4.158144 3.134368 7.031789 3.726186 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748181 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673056 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118910 6.249190 9.674092 6.856980 42 H 7.645509 10.047785 9.609154 13.845686 10.576906 43 H 6.507028 8.756777 8.636387 13.551736 9.826342 44 H 3.372593 5.092167 4.961935 9.806324 6.069307 45 H 2.548817 3.861784 3.477726 8.049281 4.410259 46 H 2.756494 4.803654 4.175088 8.525121 5.056951 47 H 2.704896 4.535589 4.423420 9.433452 5.598573 48 H 3.435120 5.728404 5.400114 10.195727 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961580 7.862375 6.660560 27 C 8.639128 9.535584 9.288871 8.078751 7.007697 28 C 10.025491 10.920460 10.649298 9.419003 8.374432 29 C 10.786257 11.782319 11.638441 10.462436 9.334676 30 C 10.268263 11.367146 11.386865 10.303468 9.083363 31 C 8.911377 10.036434 10.117919 9.085116 7.830570 32 H 7.761403 8.185146 7.909293 7.165207 6.686182 33 H 8.994877 9.944502 9.993469 9.095110 8.052686 34 H 5.046309 5.933753 5.780067 4.672032 3.486330 35 H 6.797127 8.063770 8.385360 7.525354 6.151709 36 H 2.940127 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190144 8.970352 8.591795 7.330647 6.363153 42 H 11.865145 12.848921 12.675956 11.480416 10.375951 43 H 10.999971 12.151715 12.254728 11.216860 9.963316 44 H 7.014827 8.169437 8.490480 7.730036 6.501692 45 H 5.329019 6.429451 6.741463 6.042624 4.859325 46 H 6.421431 7.399887 7.262376 6.094704 4.867634 47 H 6.813359 7.961424 8.092911 7.109044 5.797975 48 H 7.821819 8.914315 8.894378 7.769383 6.492918 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454291 6.250322 7.045522 7.114164 33 H 3.003864 3.439696 3.809143 3.825687 3.427343 34 H 3.193490 3.610493 4.997588 5.877849 5.633202 35 H 2.759084 4.045833 5.007392 5.058870 4.098644 36 H 7.272077 8.294959 9.591128 10.017104 9.193428 37 H 8.274159 9.081168 10.453926 11.100050 10.457228 38 H 9.982896 10.554103 11.939670 12.772528 12.313095 39 H 8.090888 8.121508 9.406846 10.543298 10.526775 40 H 5.850895 6.085939 7.431128 8.438515 8.276095 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937915 4.012279 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330280 3.687997 4.792467 5.498566 5.264550 47 H 4.011966 4.752243 5.686143 6.010545 5.442431 48 H 2.666321 3.208609 3.972335 4.292075 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985637 4.160225 0.000000 34 H 4.430154 4.904158 4.871772 0.000000 35 H 2.818476 7.099683 4.746424 3.496035 0.000000 36 H 7.823063 8.658684 8.503187 5.196760 5.216680 37 H 9.077259 8.223387 9.177905 5.574804 6.812900 38 H 10.968042 8.931090 10.784756 6.955771 8.937266 39 H 9.386366 7.220473 9.367269 4.969298 8.062794 40 H 7.080905 6.347655 7.469338 2.716936 5.603334 41 H 3.370826 5.078892 4.003746 3.170887 4.529641 42 H 3.392104 7.810198 4.588064 6.932726 6.068787 43 H 2.137154 7.923259 3.976933 6.554194 4.568837 44 H 2.783448 5.160958 2.709673 3.634152 2.581675 45 H 4.090473 4.596335 3.803750 2.544769 3.047867 46 H 4.263417 7.280269 6.127759 2.638604 3.063296 47 H 4.439474 8.510899 6.752212 3.891696 2.521596 48 H 3.086875 7.768243 5.615353 3.736398 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326248 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743701 10.009852 7.271408 5.399496 42 H 11.085380 12.184610 13.843439 11.519458 9.460391 43 H 9.704461 11.105259 13.066677 11.492368 9.196634 44 H 5.979347 7.016374 8.971311 8.255886 6.075098 45 H 4.761620 5.418998 7.242092 6.629235 4.570239 46 H 5.819873 6.867588 8.431891 6.314238 3.971993 47 H 5.435434 7.015253 8.902935 7.514356 5.115263 48 H 6.733478 8.114482 9.912035 8.024170 5.638480 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446832 5.933764 4.492465 0.000000 45 H 4.541885 7.159915 6.058752 1.774487 0.000000 46 H 3.526085 6.463854 6.099975 4.760914 4.392314 47 H 4.919931 6.935401 6.024056 4.927445 4.838893 48 H 3.562835 5.198344 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696020152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152250839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= 0.000005 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000006 -0.000014 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000317 -0.000003228 -0.000002237 2 9 -0.000000393 -0.000001515 -0.000000983 3 9 0.000002524 0.000003081 0.000001535 4 8 0.000000716 0.000000837 0.000000394 5 7 -0.000002005 0.000000708 0.000000988 6 7 -0.000002413 0.000001358 0.000001739 7 7 -0.000002859 0.000002278 0.000002298 8 7 0.000000405 -0.000001016 -0.000000829 9 7 -0.000000253 0.000001608 0.000001251 10 6 -0.000002981 0.000002511 0.000002340 11 6 -0.000002366 0.000001439 0.000001583 12 6 -0.000001516 -0.000000310 0.000000141 13 6 0.000000125 -0.000000142 -0.000000118 14 6 0.000000937 -0.000001212 -0.000001087 15 6 0.000002577 -0.000001035 -0.000001379 16 6 0.000000437 -0.000001719 -0.000001277 17 6 -0.000000532 -0.000002829 -0.000001861 18 6 -0.000000096 -0.000001602 -0.000001112 19 6 -0.000000430 0.000001269 0.000000658 20 6 -0.000000154 -0.000000938 -0.000000616 21 6 -0.000000972 -0.000001373 -0.000000693 22 6 -0.000000888 -0.000000833 -0.000000294 23 6 -0.000000184 0.000000375 0.000000387 24 6 0.000000604 0.000000911 0.000000644 25 6 0.000000660 0.000000197 0.000000037 26 6 0.000000721 0.000000331 0.000000107 27 6 0.000001392 0.000001523 0.000000748 28 6 0.000001792 0.000001957 0.000000921 29 6 0.000001478 0.000001214 0.000000483 30 6 0.000000714 0.000000043 -0.000000133 31 6 0.000000406 -0.000000374 -0.000000366 32 1 -0.000003198 0.000003120 0.000003003 33 1 -0.000002228 0.000000922 0.000001224 34 1 0.000000529 0.000000500 0.000000142 35 1 0.000000455 -0.000002026 -0.000001546 36 1 -0.000000942 -0.000003524 -0.000002223 37 1 -0.000001671 -0.000002276 -0.000001200 38 1 -0.000001692 -0.000001115 -0.000000406 39 1 0.000001197 0.000001844 0.000000979 40 1 0.000001276 0.000000654 0.000000128 41 1 0.000001698 0.000002117 0.000001064 42 1 0.000001778 0.000001578 0.000000660 43 1 0.000000447 -0.000000566 -0.000000505 44 1 -0.000001862 -0.000001011 -0.000000213 45 1 -0.000001796 -0.000000715 -0.000000048 46 1 0.000002967 -0.000000329 -0.000000956 47 1 0.000002993 -0.000001885 -0.000002076 48 1 0.000002921 -0.000000803 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001490 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 0.000000036 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 22 DE= -4.27D-11 DEPred=-3.85D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00265 0.00302 0.00333 0.00383 0.00844 Eigenvalues --- 0.01006 0.01202 0.01388 0.01603 0.01654 Eigenvalues --- 0.01804 0.01883 0.02041 0.02064 0.02121 Eigenvalues --- 0.02125 0.02144 0.02170 0.02172 0.02183 Eigenvalues --- 0.02190 0.02199 0.02207 0.02216 0.02217 Eigenvalues --- 0.02228 0.02243 0.02246 0.02281 0.02415 Eigenvalues --- 0.02446 0.02500 0.02624 0.03268 0.04368 Eigenvalues --- 0.04579 0.04867 0.04959 0.05447 0.05534 Eigenvalues --- 0.05650 0.05698 0.05910 0.06214 0.07169 Eigenvalues --- 0.07254 0.08281 0.08556 0.09323 0.12517 Eigenvalues --- 0.14690 0.15204 0.15621 0.15903 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16027 0.16044 0.16138 0.16369 0.18235 Eigenvalues --- 0.19209 0.19799 0.21141 0.22002 0.22127 Eigenvalues --- 0.22808 0.22978 0.23108 0.23523 0.23670 Eigenvalues --- 0.24072 0.24572 0.24878 0.24915 0.24974 Eigenvalues --- 0.25002 0.25086 0.25638 0.25895 0.26173 Eigenvalues --- 0.26653 0.27366 0.29145 0.30348 0.30617 Eigenvalues --- 0.30975 0.32982 0.33767 0.34425 0.34488 Eigenvalues --- 0.34587 0.34654 0.34797 0.35002 0.35301 Eigenvalues --- 0.35360 0.35386 0.35392 0.35428 0.35443 Eigenvalues --- 0.35645 0.35895 0.35932 0.36207 0.36698 Eigenvalues --- 0.39797 0.41101 0.41223 0.41787 0.42320 Eigenvalues --- 0.42907 0.43682 0.45364 0.46078 0.46359 Eigenvalues --- 0.46519 0.46845 0.46972 0.47208 0.47571 Eigenvalues --- 0.47774 0.47876 0.48407 0.50633 0.51245 Eigenvalues --- 0.52229 0.52683 0.54036 0.55664 0.58941 Eigenvalues --- 0.64480 0.66185 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.97063151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64909750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 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2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 0.00000 0.00000 0.00001 0.00001 1.24105 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 0.00000 0.00000 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-3.13988 D120 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.093566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996075 7.974814 6.693978 2 9 0 -2.038129 10.787578 2.824710 3 9 0 2.440953 9.512469 0.035173 4 8 0 1.047970 8.396777 4.481105 5 7 0 1.087935 11.138996 5.108309 6 7 0 2.083351 10.848655 5.971076 7 7 0 2.747590 12.428247 4.491603 8 7 0 -0.526355 7.362080 6.472246 9 7 0 3.815185 4.285584 11.925221 10 6 0 3.051642 11.648997 5.561533 11 6 0 1.503427 12.072361 4.231496 12 6 0 -0.148084 10.400039 5.135557 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387569 8.313191 4.362777 15 6 0 -1.368390 7.090113 3.438882 16 6 0 -1.515881 7.867164 5.790907 17 6 0 -2.201029 7.295032 8.054210 18 6 0 -0.886079 7.039127 7.760471 19 6 0 3.019294 4.756698 11.220312 20 6 0 0.115071 6.461039 8.663559 21 6 0 -0.087262 6.431142 10.051188 22 6 0 0.859995 5.870699 10.893295 23 6 0 2.038726 5.334174 10.354916 24 6 0 2.256651 5.367955 8.970761 25 6 0 1.300283 5.927566 8.137026 26 6 0 0.048407 9.649376 2.757047 27 6 0 1.189595 9.340267 2.017452 28 6 0 1.330603 9.824674 0.724677 29 6 0 0.366475 10.621246 0.122430 30 6 0 -0.777355 10.936639 0.850030 31 6 0 -0.915588 10.450046 2.140767 32 1 0 4.011443 11.675365 6.058968 33 1 0 0.873569 12.455475 3.441214 34 1 0 0.878918 7.970455 5.343522 35 1 0 -2.246650 8.942977 4.115815 36 1 0 -2.738705 7.101052 8.971632 37 1 0 -0.983887 6.867275 10.480753 38 1 0 0.701048 5.852595 11.966631 39 1 0 3.171229 4.953652 8.558856 40 1 0 1.460896 5.950195 7.064505 41 1 0 1.965247 8.729734 2.462916 42 1 0 0.512656 10.983695 -0.889366 43 1 0 -1.563614 11.555334 0.430261 44 1 0 -0.969572 11.061131 4.855775 45 1 0 -0.295176 10.072934 6.166294 46 1 0 -0.483378 6.483231 3.642206 47 1 0 -2.259499 6.476095 3.593539 48 1 0 -1.340531 7.402884 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878580 0.000000 3 F 8.733003 5.428590 0.000000 4 O 4.629164 4.240705 4.790771 0.000000 5 N 5.404215 3.887235 5.496631 2.813316 0.000000 6 N 5.880656 5.185552 6.094934 3.050202 1.348895 7 N 7.594288 5.326672 5.334375 4.375108 2.190194 8 N 2.554237 5.227238 7.407091 2.741120 4.327973 9 N 9.347170 12.623649 13.060707 8.942832 10.043776 10 C 7.166376 5.842775 5.956370 3.969756 2.078860 11 C 6.565000 4.021484 5.004111 3.712097 1.346330 12 C 4.052338 3.010394 5.788334 2.423203 1.440328 13 C 4.016541 2.880683 4.878260 1.402738 2.473106 14 C 2.852418 2.985209 5.901187 2.439844 3.830028 15 C 3.745358 3.807493 5.653683 2.938094 5.021352 16 C 1.737268 4.195221 7.175795 2.927354 4.236825 17 C 1.715935 6.290635 9.527328 4.953476 5.854202 18 C 2.542637 6.303955 8.767371 4.042030 5.266842 19 C 8.187101 11.508048 12.167956 7.909058 9.045466 20 C 3.981205 7.579404 9.442987 4.702159 5.955632 21 C 4.702656 8.660623 10.779935 6.014839 6.926545 22 C 6.077076 9.883162 11.561174 6.894388 7.827706 23 C 6.762001 10.152062 11.140782 6.697968 7.882058 24 C 6.290516 9.251562 9.851685 5.549025 7.041970 25 C 4.973159 7.936335 8.932675 4.418871 6.031353 26 C 5.250948 2.377754 3.626516 2.353828 2.971198 27 C 6.422943 3.628301 2.350528 2.641935 3.577592 28 C 7.600965 4.084810 1.343788 4.028588 4.582855 29 C 7.841912 3.621063 2.353818 4.940723 5.064342 30 C 6.917142 2.347579 3.612445 4.792433 4.653299 31 C 5.584526 1.357131 4.071725 3.680850 3.646239 32 H 7.950008 6.917074 6.590195 4.692650 3.120632 33 H 6.755068 3.411735 4.766455 4.193426 2.135012 34 H 4.103574 4.773862 5.744243 0.976776 3.184128 35 H 2.854102 2.261192 6.240961 3.359508 4.114244 36 H 2.453040 7.201801 10.606794 6.015201 6.772993 37 H 4.428906 8.665749 11.306490 6.516410 7.169603 38 H 6.780369 10.743923 12.600859 7.913679 8.667889 39 H 7.116237 9.698068 9.693776 5.743813 7.382741 40 H 4.909273 7.322521 7.941147 3.581930 5.557829 41 H 6.564032 4.515821 2.594784 2.241729 3.684064 42 H 8.880973 4.509914 2.595690 5.985037 6.027203 43 H 7.355692 2.558905 4.512865 5.762481 5.393346 44 H 4.124447 2.311249 6.104772 3.362981 2.074409 45 H 3.460551 3.835985 6.737296 2.730092 2.041768 46 H 4.225137 4.648973 5.544247 2.590451 5.127829 47 H 3.521566 4.385087 6.631424 3.926340 5.936539 48 H 4.645044 3.482841 4.929887 3.325333 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383827 6.348835 0.000000 9 N 9.029119 11.077066 7.618972 0.000000 10 C 1.321310 1.358097 5.657660 9.762140 0.000000 11 C 2.204520 1.319944 5.597117 11.188008 2.084516 12 C 2.424593 3.593499 3.340511 9.959598 3.461156 13 C 3.273224 4.333059 2.940469 9.943089 4.231077 14 C 4.589388 5.835223 2.469040 10.024012 5.680776 15 C 5.696768 6.822403 3.159793 10.332124 6.695204 16 C 4.677202 6.377214 1.303263 8.881317 5.934403 17 C 5.943366 7.970627 2.304699 7.761207 7.263678 18 C 5.150918 7.275415 1.375945 6.857771 6.449177 19 C 8.095826 10.207938 6.473312 1.162879 8.917769 20 C 5.511331 7.742283 2.454619 5.390908 6.720188 21 C 6.393222 8.655093 3.724013 4.831616 7.565430 22 C 7.106679 9.356608 4.867429 3.508647 8.162091 23 C 7.044824 9.230752 5.076137 2.592529 7.992465 24 C 6.250297 8.375655 4.238424 3.511322 7.190711 25 C 5.433383 7.592276 2.857609 4.834383 6.514230 26 C 3.988639 4.244572 4.400543 11.270061 4.569797 27 C 4.324949 4.252575 5.167485 11.428361 4.621468 28 C 5.398135 4.793347 6.522822 12.739970 5.448422 29 C 6.099675 5.293830 7.193015 13.832573 6.152255 30 C 5.866557 5.283104 6.667067 13.710864 6.112850 31 C 4.880962 4.781065 5.333737 12.494652 5.373829 32 H 2.099694 2.149602 6.274299 9.437176 1.081367 33 H 3.231973 2.148492 6.090124 12.139959 3.144864 34 H 3.182533 4.908117 1.902349 8.094362 4.277842 35 H 5.081586 6.101702 3.318345 10.928127 6.122463 36 H 6.804416 8.862793 3.348067 7.720364 8.114228 37 H 6.752520 8.984333 4.064763 5.637615 7.959214 38 H 7.925784 10.163836 5.828665 3.486415 8.952589 39 H 6.529253 8.520069 4.881249 3.491906 7.336612 40 H 5.057464 7.088057 2.508656 5.651563 6.104567 41 H 4.100118 4.290295 4.914600 10.616400 4.393607 42 H 7.039246 6.003040 8.269763 14.831893 6.964422 43 H 6.670860 5.986899 7.427305 14.625828 6.902124 44 H 3.257204 3.977301 4.061083 10.898578 4.124784 45 H 2.509431 4.196488 2.737842 9.140773 3.748453 46 H 5.573926 6.819372 2.963672 9.587264 6.547161 47 H 6.605476 7.829788 3.475013 10.541207 7.670733 48 H 6.033848 6.809998 4.161054 11.277613 6.882419 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552397 1.532928 0.000000 16 C 5.406632 2.952254 2.506221 1.501652 2.481448 17 C 7.152553 4.730136 4.783370 3.914722 4.694309 18 C 6.595214 4.327879 4.230242 3.663203 4.348720 19 C 10.230363 8.882781 8.860132 8.893529 9.232943 20 C 7.284068 5.294503 5.230216 4.917837 5.467508 21 C 8.259688 6.318169 6.466205 6.131144 6.767431 22 C 9.124373 7.394774 7.527887 7.325639 7.875339 23 C 9.120635 7.595184 7.562615 7.517962 7.907167 24 C 8.244819 6.768560 6.539485 6.571778 6.834358 25 C 7.283744 5.577597 5.289806 5.211593 5.526834 26 C 3.187779 2.501882 1.520215 2.534914 3.003671 27 C 3.530556 3.554586 2.528351 3.632796 3.691469 28 C 4.168902 4.687582 3.803897 4.786314 4.704178 29 C 4.503645 5.044319 4.345678 5.136568 5.145630 30 C 4.233928 4.364592 3.844057 4.426537 4.674102 31 C 3.585343 3.091979 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156852 6.582599 7.538700 33 H 1.080761 2.852962 3.508400 4.808382 5.814937 34 H 4.295608 2.645914 1.921543 2.493249 3.074581 35 H 4.885643 2.750797 2.170792 1.093454 2.159325 36 H 8.073319 5.684197 5.842361 4.953422 5.699931 37 H 8.504873 6.461432 6.755450 6.299465 7.055881 38 H 9.957993 8.250081 8.488237 8.260475 8.862084 39 H 8.496094 7.238780 6.887889 7.048135 7.168454 40 H 6.746011 5.109869 4.582117 4.582230 4.738081 41 H 3.809766 3.794615 2.720035 3.876126 3.841094 42 H 5.328232 6.089084 5.429933 6.190918 6.118174 43 H 4.911562 5.047598 4.693958 5.099722 5.387774 44 H 2.743726 1.090947 2.192591 2.822932 4.235048 45 H 3.313023 1.091353 2.182443 2.746396 4.181840 46 H 5.960959 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715212 3.508133 2.174146 1.093166 48 H 5.768579 4.234728 2.813640 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612043 5.694902 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033519 2.501027 3.717701 1.402621 22 C 5.972021 4.411236 3.772080 2.451634 2.423868 23 C 6.315176 5.207085 4.265265 1.429651 2.798385 24 C 5.530779 4.942126 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481440 3.719218 1.402341 26 C 3.850660 6.217945 5.720220 10.217206 6.712438 27 C 4.871200 7.219541 6.525791 10.442678 7.322247 28 C 6.131965 8.520186 7.885135 11.776858 8.707319 29 C 6.577222 8.976019 8.528783 12.829394 9.503758 30 C 5.863391 8.196851 7.934520 12.654996 9.048682 31 C 4.511668 6.824609 6.573912 11.416463 7.715002 32 H 6.717556 7.858952 6.955253 8.688600 7.011049 33 H 5.681824 7.573841 7.147669 11.153011 7.986330 34 H 2.438418 4.158137 3.134363 7.031792 3.726183 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824672 2.748185 2.727459 4.585514 2.162159 38 H 6.863879 5.080326 4.649582 2.670627 3.409378 39 H 6.174066 5.881996 4.631239 2.673055 3.409293 40 H 3.762715 4.024648 2.679260 4.596060 2.151553 41 H 4.892628 7.118905 6.249185 9.674090 6.856975 42 H 7.645507 10.047780 9.609151 13.845686 10.576903 43 H 6.507026 8.756773 8.636386 13.551741 9.826343 44 H 3.372588 5.092149 4.961930 9.806337 6.069310 45 H 2.548815 3.861767 3.477722 8.049296 4.410263 46 H 2.756492 4.803658 4.175081 8.525099 5.056938 47 H 2.704897 4.535600 4.423417 9.433432 5.598564 48 H 3.435119 5.728409 5.400110 10.195710 6.506955 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386693 0.000000 26 C 7.973702 9.007531 8.961581 7.862388 6.660573 27 C 8.639114 9.535572 9.288870 8.078761 7.007708 28 C 10.025477 10.920448 10.649296 9.419013 8.374442 29 C 10.786245 11.782309 11.638441 10.462447 9.334687 30 C 10.268253 11.367138 11.386868 10.303480 9.083374 31 C 8.911367 10.036427 10.117922 9.085129 7.830583 32 H 7.761383 8.185138 7.909328 7.165280 6.686247 33 H 8.994862 9.944495 9.993487 9.095150 8.052722 34 H 5.046296 5.933744 5.780069 4.672046 3.486346 35 H 6.797126 8.063769 8.385361 7.525357 6.151713 36 H 2.940131 4.261127 5.278179 5.287458 4.288014 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190128 8.970338 8.591792 7.330657 6.363163 42 H 11.865132 12.848910 12.675956 11.480426 10.375960 43 H 10.999963 12.151709 12.254731 11.216872 9.963327 44 H 7.014812 8.169428 8.490491 7.730064 6.501718 45 H 5.329003 6.429444 6.741476 6.042655 4.859357 46 H 6.421423 7.399875 7.262356 6.094678 4.867609 47 H 6.813359 7.961419 8.092894 7.109016 5.797949 48 H 7.821814 8.914307 8.894364 7.769365 6.492901 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454298 6.250330 7.045527 7.114165 33 H 3.003858 3.439694 3.809142 3.825685 3.427338 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272071 8.294953 9.591123 10.017099 9.193423 37 H 8.274137 9.081144 10.453903 11.100028 10.457208 38 H 9.982881 10.554085 11.939651 12.772512 12.313082 39 H 8.090910 8.121529 9.406865 10.543317 10.526796 40 H 5.850919 6.085962 7.431149 8.438535 8.276115 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887289 4.937922 4.012285 45 H 3.452595 4.467016 5.684714 6.104647 5.407508 46 H 3.330281 3.687996 4.792466 5.498566 5.264551 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666320 3.208605 3.972331 4.292072 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985630 4.160224 0.000000 34 H 4.430154 4.904175 4.871777 0.000000 35 H 2.818475 7.099685 4.746419 3.496032 0.000000 36 H 7.823058 8.658663 8.503169 5.196752 5.216681 37 H 9.077240 8.223334 9.177867 5.574782 6.812895 38 H 10.968030 8.931061 10.784736 6.955756 8.937264 39 H 9.386388 7.220583 9.367329 4.969322 8.062799 40 H 7.080927 6.347753 7.469395 2.716971 5.603339 41 H 3.370825 5.078903 4.003745 3.170885 4.529639 42 H 3.392104 7.810203 4.588062 6.932724 6.068785 43 H 2.137154 7.923258 3.976927 6.554193 4.568835 44 H 2.783452 5.160956 2.709676 3.634157 2.581675 45 H 4.090476 4.596332 3.803752 2.544773 3.047871 46 H 4.263419 7.280275 6.127756 2.638591 3.063296 47 H 4.439474 8.510903 6.752207 3.891685 2.521595 48 H 3.086877 7.768246 5.615347 3.736388 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326260 0.000000 38 H 4.728696 2.465038 0.000000 39 H 6.301510 4.961918 4.303815 0.000000 40 H 4.753761 4.299854 4.961626 2.480206 0.000000 41 H 8.194093 8.743676 10.009832 7.271428 5.399521 42 H 11.085376 12.184588 13.843423 11.519476 9.460410 43 H 9.704456 11.105240 13.066666 11.492388 9.196653 44 H 5.979326 7.016339 8.971293 8.255928 6.075140 45 H 4.761600 5.418960 7.242074 6.629280 4.570289 46 H 5.819879 6.867586 8.431882 6.314207 3.971959 47 H 5.435448 7.015264 8.902936 7.514321 5.115224 48 H 6.733485 8.114481 9.912029 8.024148 5.638458 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933771 4.492470 0.000000 45 H 4.541884 7.159917 6.058755 1.774487 0.000000 46 H 3.526083 6.463854 6.099977 4.760914 4.392312 47 H 4.919927 6.935398 6.024055 4.927444 4.838893 48 H 3.562829 5.198341 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738683 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694882058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151112655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 0.000010 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2849 1477. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000340 -0.000003207 -0.000002093 2 9 -0.000000192 -0.000001600 -0.000001057 3 9 0.000002626 0.000003055 0.000001444 4 8 0.000000832 0.000000802 0.000000396 5 7 -0.000001997 0.000000856 0.000001065 6 7 -0.000002423 0.000001632 0.000001456 7 7 -0.000002712 0.000002683 0.000002429 8 7 0.000000282 -0.000001030 -0.000000672 9 7 -0.000000330 0.000001715 0.000001149 10 6 -0.000002849 0.000002019 0.000002502 11 6 -0.000002578 0.000001000 0.000001617 12 6 -0.000001488 -0.000000569 0.000000082 13 6 0.000000359 0.000000288 -0.000000220 14 6 0.000000635 -0.000001667 -0.000001104 15 6 0.000002642 -0.000000904 -0.000001272 16 6 0.000000568 -0.000001695 -0.000001292 17 6 -0.000000549 -0.000002872 -0.000001990 18 6 -0.000000080 -0.000001543 -0.000001073 19 6 -0.000000121 0.000000996 0.000000992 20 6 -0.000000126 -0.000000938 -0.000000608 21 6 -0.000001021 -0.000001381 -0.000000801 22 6 -0.000000973 -0.000000791 -0.000000299 23 6 -0.000000298 0.000000475 0.000000307 24 6 0.000000669 0.000000932 0.000000570 25 6 0.000000492 0.000000311 -0.000000003 26 6 0.000000550 0.000000344 0.000000116 27 6 0.000001552 0.000001526 0.000000656 28 6 0.000001665 0.000001962 0.000001108 29 6 0.000001501 0.000001241 0.000000404 30 6 0.000000767 0.000000027 -0.000000109 31 6 0.000000146 -0.000000297 -0.000000166 32 1 -0.000003115 0.000003186 0.000002976 33 1 -0.000002261 0.000000953 0.000001145 34 1 0.000000584 0.000000526 0.000000257 35 1 0.000000413 -0.000001925 -0.000001540 36 1 -0.000000930 -0.000003534 -0.000002279 37 1 -0.000001672 -0.000002339 -0.000001194 38 1 -0.000001716 -0.000001147 -0.000000368 39 1 0.000001250 0.000001853 0.000000951 40 1 0.000001329 0.000000655 0.000000142 41 1 0.000001673 0.000002105 0.000001048 42 1 0.000001759 0.000001589 0.000000666 43 1 0.000000456 -0.000000560 -0.000000539 44 1 -0.000001932 -0.000001010 -0.000000308 45 1 -0.000001819 -0.000000663 -0.000000048 46 1 0.000002912 -0.000000310 -0.000000989 47 1 0.000002954 -0.000001927 -0.000002104 48 1 0.000002907 -0.000000823 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000064 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 23 DE= -6.82D-12 DEPred=-8.09D-12 R= 8.43D-01 Trust test= 8.43D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00262 0.00321 0.00349 0.00381 0.00852 Eigenvalues --- 0.00996 0.01188 0.01397 0.01628 0.01654 Eigenvalues --- 0.01809 0.01884 0.02043 0.02064 0.02118 Eigenvalues --- 0.02125 0.02140 0.02169 0.02173 0.02180 Eigenvalues --- 0.02190 0.02199 0.02209 0.02216 0.02217 Eigenvalues --- 0.02227 0.02243 0.02245 0.02287 0.02417 Eigenvalues --- 0.02456 0.02501 0.02617 0.03255 0.04310 Eigenvalues --- 0.04595 0.04860 0.04928 0.05447 0.05520 Eigenvalues --- 0.05646 0.05704 0.05879 0.06225 0.07077 Eigenvalues --- 0.07273 0.08282 0.08566 0.09298 0.12554 Eigenvalues --- 0.14794 0.15251 0.15595 0.15901 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16011 Eigenvalues --- 0.16026 0.16045 0.16152 0.16417 0.18202 Eigenvalues --- 0.19188 0.19870 0.21072 0.22002 0.22130 Eigenvalues --- 0.22729 0.22972 0.23136 0.23525 0.23688 Eigenvalues --- 0.24079 0.24616 0.24868 0.24919 0.24991 Eigenvalues --- 0.25000 0.25080 0.25675 0.25901 0.26173 Eigenvalues --- 0.26612 0.27487 0.29132 0.30418 0.30542 Eigenvalues --- 0.30979 0.32980 0.33766 0.34426 0.34483 Eigenvalues --- 0.34573 0.34664 0.34771 0.34998 0.35295 Eigenvalues --- 0.35360 0.35386 0.35393 0.35428 0.35440 Eigenvalues --- 0.35645 0.35900 0.35931 0.36194 0.36711 Eigenvalues --- 0.39899 0.41077 0.41221 0.41800 0.42325 Eigenvalues --- 0.42914 0.43692 0.45365 0.46007 0.46446 Eigenvalues --- 0.46517 0.46850 0.46966 0.47217 0.47533 Eigenvalues --- 0.47738 0.47860 0.48399 0.50599 0.50954 Eigenvalues --- 0.52112 0.52666 0.54008 0.55676 0.58945 Eigenvalues --- 0.64419 0.66230 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.39851112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61937201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.021754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974782 6.693969 2 9 0 -2.038124 10.787593 2.824722 3 9 0 2.440936 9.512461 0.035161 4 8 0 1.047964 8.396763 4.481095 5 7 0 1.087956 11.138979 5.108306 6 7 0 2.083376 10.848620 5.971063 7 7 0 2.747622 12.428214 4.491597 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815200 4.285638 11.925238 10 6 0 3.051673 11.648953 5.561518 11 6 0 1.503452 12.072344 4.231496 12 6 0 -0.148070 10.400034 5.135558 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368413 7.090124 3.438878 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201044 7.294998 8.054200 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019304 4.756740 11.220325 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087294 6.431095 10.051185 22 6 0 0.859968 5.870664 10.893296 23 6 0 2.038731 5.334201 10.354925 24 6 0 2.256683 5.368031 8.970777 25 6 0 1.300310 5.927628 8.137038 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189585 9.340261 2.017445 28 6 0 1.330591 9.824672 0.724672 29 6 0 0.366466 10.621253 0.122432 30 6 0 -0.777357 10.936652 0.850038 31 6 0 -0.915589 10.450056 2.140773 32 1 0 4.011478 11.675306 6.058946 33 1 0 0.873592 12.455470 3.441221 34 1 0 0.878917 7.970451 5.343518 35 1 0 -2.246654 8.942991 4.115826 36 1 0 -2.738725 7.101003 8.971615 37 1 0 -0.983945 6.867178 10.480746 38 1 0 0.700998 5.852522 11.966628 39 1 0 3.171285 4.953776 8.558878 40 1 0 1.460944 5.950293 7.064521 41 1 0 1.965234 8.729720 2.462903 42 1 0 0.512646 10.983706 -0.889364 43 1 0 -1.563614 11.555355 0.430275 44 1 0 -0.969552 11.061136 4.855778 45 1 0 -0.295164 10.072930 6.166294 46 1 0 -0.483404 6.483235 3.642194 47 1 0 -2.259526 6.476112 3.593538 48 1 0 -1.340557 7.402899 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629174 4.240705 4.790770 0.000000 5 N 5.404248 3.887237 5.496628 2.813315 0.000000 6 N 5.880689 5.185552 6.094924 3.050194 1.348895 7 N 7.594322 5.326676 5.334369 4.375105 2.190194 8 N 2.554237 5.227234 7.407095 2.741120 4.327961 9 N 9.347172 12.623636 13.060712 8.942829 10.043739 10 C 7.166409 5.842776 5.956360 3.969748 2.078860 11 C 6.565034 4.021488 5.004109 3.712097 1.346330 12 C 4.052370 3.010393 5.788332 2.423203 1.440328 13 C 4.016554 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901188 2.439844 3.830028 15 C 3.745339 3.807490 5.653684 2.938094 5.021351 16 C 1.737269 4.195223 7.175797 2.927356 4.236828 17 C 1.715935 6.290644 9.527334 4.953485 5.854230 18 C 2.542637 6.303956 8.767378 4.042036 5.266847 19 C 8.187103 11.508037 12.167962 7.909056 9.045433 20 C 3.981206 7.579401 9.442993 4.702164 5.955624 21 C 4.702655 8.660634 10.779958 6.014862 6.926574 22 C 6.077075 9.883168 11.561195 6.894406 7.827722 23 C 6.762003 10.152053 11.140788 6.697969 7.882032 24 C 6.290519 9.251541 9.851673 5.549005 7.041906 25 C 4.973162 7.936315 8.932662 4.418849 6.031292 26 C 5.250958 2.377754 3.626516 2.353828 2.971197 27 C 6.422949 3.628301 2.350528 2.641934 3.577589 28 C 7.600971 4.084809 1.343788 4.028587 4.582851 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917151 2.347579 3.612445 4.792433 4.653298 31 C 5.584537 1.357130 4.071725 3.680850 3.646239 32 H 7.950041 6.917075 6.590181 4.692640 3.120632 33 H 6.755100 3.411742 4.766457 4.193429 2.135012 34 H 4.103585 4.773861 5.744245 0.976776 3.184115 35 H 2.854103 2.261191 6.240963 3.359508 4.114244 36 H 2.453039 7.201811 10.606801 6.015212 6.773027 37 H 4.428904 8.665774 11.306528 6.516448 7.169669 38 H 6.780367 10.743936 12.600890 7.913706 8.667926 39 H 7.116240 9.698036 9.693748 5.743776 7.382644 40 H 4.909279 7.322489 7.941116 3.581879 5.557730 41 H 6.564038 4.515821 2.594784 2.241729 3.684061 42 H 8.880979 4.509914 2.595691 5.985037 6.027200 43 H 7.355702 2.558905 4.512865 5.762481 5.393345 44 H 4.124485 2.311246 6.104766 3.362980 2.074409 45 H 3.460588 3.835982 6.737296 2.730096 2.041769 46 H 4.225119 4.648969 5.544246 2.590451 5.127827 47 H 3.521535 4.385084 6.631425 3.926340 5.936538 48 H 4.645027 3.482836 4.929889 3.325335 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348823 0.000000 9 N 9.029072 11.077016 7.618973 0.000000 10 C 1.321310 1.358097 5.657644 9.762085 0.000000 11 C 2.204519 1.319944 5.597107 11.187968 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273219 4.333058 2.940467 9.943082 4.231073 14 C 4.589384 5.835222 2.469042 10.024015 5.680772 15 C 5.696762 6.822402 3.159806 10.332147 6.695198 16 C 4.677202 6.377216 1.303263 8.881318 5.934403 17 C 5.943395 7.970656 2.304699 7.761209 7.263706 18 C 5.150921 7.275420 1.375945 6.857772 6.449180 19 C 8.095784 10.207895 6.473313 1.162879 8.917721 20 C 5.511319 7.742274 2.454619 5.390909 6.720176 21 C 6.393256 8.655126 3.724016 4.831616 7.565465 22 C 7.106697 9.356627 4.867432 3.508647 8.162111 23 C 7.044789 9.230719 5.076138 2.592529 7.992427 24 C 6.250213 8.375575 4.238422 3.511323 7.190621 25 C 5.433304 7.592205 2.857606 4.834383 6.514148 26 C 3.988634 4.244572 4.400542 11.270056 4.569792 27 C 4.324940 4.252572 5.167487 11.428361 4.621460 28 C 5.398127 4.793343 6.522824 12.739970 5.448414 29 C 6.099669 5.293828 7.193017 13.832571 6.152249 30 C 5.866553 5.283104 6.667066 13.710858 6.112847 31 C 4.880959 4.781066 5.333735 12.494645 5.373827 32 H 2.099694 2.149602 6.274282 9.437113 1.081367 33 H 3.231972 2.148492 6.090117 12.139924 3.144864 34 H 3.182513 4.908104 1.902351 8.094358 4.277823 35 H 5.081583 6.101703 3.318344 10.928125 6.122461 36 H 6.804454 8.862829 3.348067 7.720369 8.114266 37 H 6.752597 8.984410 4.064770 5.637614 7.959295 38 H 7.925828 10.163882 5.828668 3.486415 8.952637 39 H 6.529128 8.519947 4.881245 3.491907 7.336475 40 H 5.057339 7.087944 2.508650 5.651562 6.104438 41 H 4.100108 4.290291 4.914603 10.616403 4.393597 42 H 7.039240 6.003038 8.269765 14.831891 6.964416 43 H 6.670858 5.986900 7.427304 14.625819 6.902123 44 H 3.257206 3.977300 4.061077 10.898554 4.124785 45 H 2.509434 4.196489 2.737830 9.140747 3.748456 46 H 5.573919 6.819369 2.963689 9.587295 6.547153 47 H 6.605471 7.829787 3.475028 10.541238 7.670728 48 H 6.033842 6.809996 4.161065 11.277637 6.882413 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481448 17 C 7.152580 4.730161 4.783381 3.914721 4.694299 18 C 6.595220 4.327885 4.230247 3.663205 4.348724 19 C 10.230328 8.882760 8.860126 8.893532 9.232965 20 C 7.284061 5.294499 5.230217 4.917839 5.467519 21 C 8.259718 6.318193 6.466223 6.131150 6.767436 22 C 9.124390 7.394787 7.527899 7.325644 7.875348 23 C 9.120607 7.595167 7.562611 7.517965 7.907186 24 C 8.244753 6.768515 6.539464 6.571778 6.834385 25 C 7.283684 5.577553 5.289784 5.211592 5.526860 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554584 2.528351 3.632797 3.691468 28 C 4.168900 4.687579 3.803897 4.786315 4.704178 29 C 4.503645 5.044316 4.345678 5.136569 5.145629 30 C 4.233928 4.364590 3.844057 4.426538 4.674101 31 C 3.585346 3.091977 2.557174 3.118693 3.630326 32 H 3.128483 4.447562 5.156847 6.582594 7.538692 33 H 1.080761 2.852962 3.508404 4.808386 5.814941 34 H 4.295598 2.645907 1.921543 2.493253 3.074592 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073353 5.684226 5.842373 4.953421 5.699917 37 H 8.504941 6.461485 6.755484 6.299476 7.055878 38 H 9.958031 8.250109 8.488258 8.260482 8.862089 39 H 8.495993 7.238713 6.887854 7.048132 7.168489 40 H 6.745913 5.109797 4.582074 4.582225 4.738118 41 H 3.809765 3.794614 2.720035 3.876127 3.841094 42 H 5.328231 6.089081 5.429933 6.190919 6.118173 43 H 4.911564 5.047596 4.693957 5.099723 5.387772 44 H 2.743724 1.090947 2.192590 2.822934 4.235047 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766984 2.164609 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720225 10.217203 6.712440 27 C 4.871202 7.219548 6.525796 10.442679 7.322251 28 C 6.131966 8.520192 7.885140 11.776860 8.707323 29 C 6.577224 8.976026 8.528788 12.829393 9.503761 30 C 5.863393 8.196858 7.934524 12.654992 9.048683 31 C 4.511670 6.824617 6.573915 11.416457 7.715002 32 H 6.717555 7.858981 6.955255 8.688545 7.011035 33 H 5.681830 7.573866 7.147675 11.152981 7.986325 34 H 2.438423 4.158148 3.134371 7.031789 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174063 5.882001 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679261 4.596059 2.151553 41 H 4.892629 7.118912 6.249191 9.674093 6.856982 42 H 7.645509 10.047787 9.609155 13.845686 10.576907 43 H 6.507028 8.756780 8.636389 13.551734 9.826343 44 H 3.372596 5.092178 4.961938 9.806317 6.069307 45 H 2.548820 3.861797 3.477730 8.049273 4.410258 46 H 2.756492 4.803649 4.175088 8.525128 5.056954 47 H 2.704896 4.535581 4.423419 9.433460 5.598576 48 H 3.435119 5.728400 5.400114 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961579 7.862370 6.660554 27 C 8.639135 9.535591 9.288872 8.078746 7.007691 28 C 10.025498 10.920466 10.649299 9.418999 8.374427 29 C 10.786263 11.782324 11.638441 10.462432 9.334672 30 C 10.268269 11.367150 11.386865 10.303462 9.083358 31 C 8.911382 10.036438 10.117918 9.085110 7.830565 32 H 7.761421 8.185159 7.909285 7.165179 6.686158 33 H 8.994889 9.944510 9.993464 9.095093 8.052671 34 H 5.046317 5.933760 5.780068 4.672027 3.486323 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940125 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970359 8.591797 7.330642 6.363148 42 H 11.865151 12.848926 12.675957 11.480411 10.375947 43 H 10.999976 12.151719 12.254727 11.216854 9.963311 44 H 7.014835 8.169441 8.490475 7.730023 6.501680 45 H 5.329029 6.429457 6.741457 6.042608 4.859310 46 H 6.421432 7.399890 7.262382 6.094714 4.867643 47 H 6.813357 7.961424 8.092919 7.109057 5.797987 48 H 7.821820 8.914318 8.894384 7.769390 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454288 6.250319 7.045519 7.114161 33 H 3.003864 3.439698 3.809145 3.825689 3.427342 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759085 4.045833 5.007391 5.058869 4.098644 36 H 7.272080 8.294961 9.591130 10.017107 9.193431 37 H 8.274171 9.081180 10.453938 11.100061 10.457238 38 H 9.982904 10.554112 11.939679 12.772537 12.313102 39 H 8.090877 8.121498 9.406836 10.543288 10.526765 40 H 5.850883 6.085926 7.431117 8.438505 8.276084 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937915 4.012279 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330279 3.687994 4.792464 5.498564 5.264549 47 H 4.011964 4.752240 5.686139 6.010542 5.442429 48 H 2.666319 3.208606 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904155 4.871772 0.000000 35 H 2.818477 7.099682 4.746424 3.496035 0.000000 36 H 7.823067 8.658703 8.503200 5.196764 5.216679 37 H 9.077270 8.223422 9.177928 5.574816 6.812903 38 H 10.968048 8.931114 10.784771 6.955779 8.937267 39 H 9.386357 7.220426 9.367242 4.969288 8.062792 40 H 7.080894 6.347612 7.469312 2.716919 5.603333 41 H 3.370826 5.078890 4.003749 3.170886 4.529641 42 H 3.392104 7.810195 4.588065 6.932725 6.068787 43 H 2.137154 7.923256 3.976931 6.554193 4.568837 44 H 2.783447 5.160958 2.709672 3.634152 2.581677 45 H 4.090473 4.596335 3.803750 2.544768 3.047868 46 H 4.263416 7.280265 6.127759 2.638604 3.063296 47 H 4.439473 8.510896 6.752211 3.891697 2.521595 48 H 3.086873 7.768238 5.615351 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743714 10.009863 7.271397 5.399483 42 H 11.085382 12.184621 13.843448 11.519448 9.460381 43 H 9.704465 11.105268 13.066683 11.492358 9.196624 44 H 5.979359 7.016392 8.971320 8.255866 6.075078 45 H 4.761635 5.419018 7.242103 6.629212 4.570215 46 H 5.819866 6.867586 8.431892 6.314251 3.972007 47 H 5.435424 7.015246 8.902932 7.514374 5.115282 48 H 6.733472 8.114481 9.912036 8.024180 5.638490 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933764 4.492465 0.000000 45 H 4.541886 7.159915 6.058752 1.774487 0.000000 46 H 3.526082 6.463852 6.099974 4.760914 4.392315 47 H 4.919927 6.935398 6.024054 4.927446 4.838894 48 H 3.562831 5.198340 4.597861 4.426217 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696119518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152350199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000016 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2647 1723. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000196 -0.000003277 -0.000002273 2 9 -0.000000414 -0.000001500 -0.000000982 3 9 0.000002470 0.000003110 0.000001554 4 8 0.000000655 0.000000872 0.000000416 5 7 -0.000002099 0.000000728 0.000000937 6 7 -0.000002341 0.000001533 0.000001716 7 7 -0.000002974 0.000002301 0.000002285 8 7 0.000000417 -0.000000995 -0.000000742 9 7 -0.000000272 0.000001624 0.000001227 10 6 -0.000002808 0.000002327 0.000002477 11 6 -0.000002371 0.000001472 0.000001556 12 6 -0.000001553 -0.000000458 0.000000103 13 6 0.000000336 0.000000015 -0.000000092 14 6 0.000000872 -0.000001393 -0.000001052 15 6 0.000002564 -0.000001065 -0.000001361 16 6 0.000000193 -0.000001636 -0.000001383 17 6 -0.000000498 -0.000002775 -0.000001818 18 6 -0.000000108 -0.000001682 -0.000001150 19 6 -0.000000255 0.000001139 0.000000824 20 6 -0.000000124 -0.000000920 -0.000000623 21 6 -0.000000996 -0.000001407 -0.000000739 22 6 -0.000000964 -0.000000752 -0.000000282 23 6 -0.000000252 0.000000427 0.000000345 24 6 0.000000549 0.000000929 0.000000491 25 6 0.000000654 0.000000243 0.000000062 26 6 0.000000707 0.000000310 0.000000038 27 6 0.000001407 0.000001539 0.000000705 28 6 0.000001827 0.000001928 0.000000903 29 6 0.000001472 0.000001221 0.000000499 30 6 0.000000739 0.000000037 -0.000000157 31 6 0.000000409 -0.000000382 -0.000000374 32 1 -0.000003174 0.000003153 0.000003004 33 1 -0.000002209 0.000000907 0.000001248 34 1 0.000000551 0.000000517 0.000000206 35 1 0.000000486 -0.000001989 -0.000001520 36 1 -0.000000925 -0.000003529 -0.000002217 37 1 -0.000001676 -0.000002267 -0.000001196 38 1 -0.000001685 -0.000001126 -0.000000371 39 1 0.000001229 0.000001821 0.000000984 40 1 0.000001275 0.000000627 0.000000139 41 1 0.000001678 0.000002137 0.000001080 42 1 0.000001781 0.000001579 0.000000671 43 1 0.000000440 -0.000000561 -0.000000514 44 1 -0.000001851 -0.000001015 -0.000000213 45 1 -0.000001803 -0.000000719 -0.000000043 46 1 0.000002935 -0.000000317 -0.000000985 47 1 0.000002985 -0.000001913 -0.000002091 48 1 0.000002915 -0.000000819 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001490 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 0.000000036 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 24 DE= 1.00D-11 DEPred=-2.02D-11 R=-4.95D-01 Trust test=-4.95D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00265 0.00316 0.00343 0.00385 0.00845 Eigenvalues --- 0.01005 0.01192 0.01398 0.01596 0.01654 Eigenvalues --- 0.01805 0.01885 0.02039 0.02064 0.02120 Eigenvalues --- 0.02125 0.02142 0.02170 0.02174 0.02187 Eigenvalues --- 0.02190 0.02199 0.02210 0.02216 0.02217 Eigenvalues --- 0.02228 0.02243 0.02245 0.02283 0.02427 Eigenvalues --- 0.02452 0.02503 0.02620 0.03265 0.04355 Eigenvalues --- 0.04577 0.04868 0.04935 0.05443 0.05529 Eigenvalues --- 0.05650 0.05711 0.05889 0.06238 0.07169 Eigenvalues --- 0.07287 0.08280 0.08557 0.09306 0.12514 Eigenvalues --- 0.14689 0.15179 0.15620 0.15901 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16027 0.16043 0.16151 0.16376 0.18235 Eigenvalues --- 0.19191 0.19820 0.21142 0.21998 0.22104 Eigenvalues --- 0.22823 0.22986 0.23124 0.23527 0.23682 Eigenvalues --- 0.24084 0.24583 0.24890 0.24938 0.24965 Eigenvalues --- 0.25005 0.25121 0.25641 0.25899 0.26303 Eigenvalues --- 0.26649 0.27305 0.29150 0.30409 0.30556 Eigenvalues --- 0.31019 0.33017 0.33806 0.34428 0.34490 Eigenvalues --- 0.34600 0.34662 0.34774 0.34997 0.35299 Eigenvalues --- 0.35360 0.35386 0.35396 0.35428 0.35439 Eigenvalues --- 0.35646 0.35894 0.35932 0.36237 0.36716 Eigenvalues --- 0.39892 0.41071 0.41187 0.41819 0.42319 Eigenvalues --- 0.42918 0.43694 0.45365 0.46103 0.46393 Eigenvalues --- 0.46518 0.46844 0.46980 0.47231 0.47571 Eigenvalues --- 0.47715 0.47861 0.48404 0.50627 0.50818 Eigenvalues --- 0.52093 0.52610 0.54063 0.55660 0.58953 Eigenvalues --- 0.64462 0.66372 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.74172880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64764148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 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-0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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=-1.117267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996079 7.974805 6.693975 2 9 0 -2.038128 10.787582 2.824713 3 9 0 2.440947 9.512465 0.035169 4 8 0 1.047969 8.396775 4.481103 5 7 0 1.087940 11.138992 5.108310 6 7 0 2.083355 10.848647 5.971077 7 7 0 2.747600 12.428237 4.491605 8 7 0 -0.526355 7.362084 6.472247 9 7 0 3.815188 4.285597 11.925225 10 6 0 3.051649 11.648985 5.561534 11 6 0 1.503435 12.072356 4.231497 12 6 0 -0.148081 10.400038 5.135557 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387570 8.313192 4.362777 15 6 0 -1.368395 7.090115 3.438881 16 6 0 -1.515882 7.867164 5.790906 17 6 0 -2.201032 7.295023 8.054207 18 6 0 -0.886081 7.039125 7.760471 19 6 0 3.019296 4.756708 11.220315 20 6 0 0.115070 6.461040 8.663559 21 6 0 -0.087269 6.431132 10.051187 22 6 0 0.859989 5.870692 10.893295 23 6 0 2.038727 5.334181 10.354918 24 6 0 2.256659 5.367974 8.970765 25 6 0 1.300290 5.927581 8.137028 26 6 0 0.048406 9.649376 2.757047 27 6 0 1.189591 9.340265 2.017449 28 6 0 1.330598 9.824672 0.724675 29 6 0 0.366471 10.621247 0.122429 30 6 0 -0.777356 10.936642 0.850031 31 6 0 -0.915588 10.450049 2.140768 32 1 0 4.011450 11.675350 6.058969 33 1 0 0.873578 12.455473 3.441215 34 1 0 0.878918 7.970455 5.343521 35 1 0 -2.246651 8.942980 4.115817 36 1 0 -2.738709 7.101039 8.971627 37 1 0 -0.983900 6.867254 10.480751 38 1 0 0.701036 5.852579 11.966630 39 1 0 3.171242 4.953682 8.558861 40 1 0 1.460908 5.950218 7.064509 41 1 0 1.965243 8.729730 2.462911 42 1 0 0.512652 10.983697 -0.889367 43 1 0 -1.563615 11.555338 0.430264 44 1 0 -0.969567 11.061134 4.855774 45 1 0 -0.295175 10.072934 6.166293 46 1 0 -0.483383 6.483232 3.642203 47 1 0 -2.259505 6.476099 3.593539 48 1 0 -1.340537 7.402887 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629167 4.240705 4.790771 0.000000 5 N 5.404223 3.887236 5.496633 2.813315 0.000000 6 N 5.880663 5.185552 6.094937 3.050200 1.348895 7 N 7.594296 5.326675 5.334377 4.375105 2.190194 8 N 2.554237 5.227237 7.407092 2.741120 4.327969 9 N 9.347170 12.623646 13.060709 8.942832 10.043766 10 C 7.166382 5.842776 5.956374 3.969753 2.078860 11 C 6.565009 4.021487 5.004113 3.712095 1.346330 12 C 4.052347 3.010393 5.788335 2.423202 1.440328 13 C 4.016544 2.880683 4.878260 1.402738 2.473106 14 C 2.852418 2.985209 5.901186 2.439844 3.830028 15 C 3.745353 3.807493 5.653682 2.938095 5.021352 16 C 1.737269 4.195222 7.175795 2.927354 4.236825 17 C 1.715935 6.290638 9.527330 4.953478 5.854208 18 C 2.542637 6.303955 8.767372 4.042031 5.266842 19 C 8.187101 11.508045 12.167958 7.909058 9.045457 20 C 3.981205 7.579404 9.442988 4.702160 5.955629 21 C 4.702656 8.660625 10.779940 6.014844 6.926550 22 C 6.077075 9.883163 11.561179 6.894392 7.827708 23 C 6.762002 10.152060 11.140784 6.697969 7.882051 24 C 6.290517 9.251557 9.851683 5.549021 7.041954 25 C 4.973159 7.936331 8.932672 4.418866 6.031338 26 C 5.250951 2.377754 3.626516 2.353828 2.971199 27 C 6.422944 3.628301 2.350528 2.641935 3.577593 28 C 7.600967 4.084810 1.343788 4.028588 4.582857 29 C 7.841914 3.621063 2.353818 4.940724 5.064344 30 C 6.917144 2.347579 3.612445 4.792433 4.653301 31 C 5.584529 1.357131 4.071725 3.680850 3.646241 32 H 7.950014 6.917076 6.590199 4.692647 3.120632 33 H 6.755078 3.411739 4.766455 4.193424 2.135012 34 H 4.103577 4.773862 5.744244 0.976776 3.184123 35 H 2.854103 2.261192 6.240961 3.359508 4.114245 36 H 2.453040 7.201804 10.606795 6.015203 6.773000 37 H 4.428905 8.665754 11.306499 6.516418 7.169616 38 H 6.780368 10.743925 12.600866 7.913685 8.667896 39 H 7.116238 9.698061 9.693770 5.743805 7.382718 40 H 4.909274 7.322514 7.941140 3.581919 5.557805 41 H 6.564033 4.515821 2.594784 2.241729 3.684065 42 H 8.880974 4.509914 2.595691 5.985038 6.027205 43 H 7.355695 2.558905 4.512865 5.762481 5.393348 44 H 4.124458 2.311247 6.104770 3.362980 2.074409 45 H 3.460560 3.835983 6.737297 2.730093 2.041768 46 H 4.225132 4.648973 5.544246 2.590452 5.127829 47 H 3.521558 4.385087 6.631423 3.926341 5.936539 48 H 4.645040 3.482841 4.929886 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383821 6.348830 0.000000 9 N 9.029106 11.077050 7.618972 0.000000 10 C 1.321310 1.358097 5.657653 9.762123 0.000000 11 C 2.204519 1.319944 5.597113 11.187996 2.084516 12 C 2.424593 3.593499 3.340509 9.959593 3.461156 13 C 3.273223 4.333058 2.940468 9.943088 4.231076 14 C 4.589387 5.835222 2.469041 10.024013 5.680775 15 C 5.696767 6.822403 3.159796 10.332129 6.695203 16 C 4.677201 6.377213 1.303263 8.881317 5.934402 17 C 5.943370 7.970633 2.304699 7.761207 7.263682 18 C 5.150916 7.275414 1.375945 6.857771 6.449175 19 C 8.095814 10.207924 6.473312 1.162879 8.917753 20 C 5.511325 7.742277 2.454619 5.390908 6.720181 21 C 6.393226 8.655097 3.724014 4.831616 7.565433 22 C 7.106680 9.356608 4.867429 3.508647 8.162091 23 C 7.044813 9.230740 5.076137 2.592529 7.992452 24 C 6.250276 8.375632 4.238424 3.511323 7.190686 25 C 5.433362 7.592256 2.857609 4.834383 6.514207 26 C 3.988641 4.244574 4.400543 11.270061 4.569798 27 C 4.324951 4.252577 5.167485 11.428362 4.621470 28 C 5.398138 4.793350 6.522822 12.739971 5.448426 29 C 6.099678 5.293834 7.193015 13.832573 6.152259 30 C 5.866559 5.283108 6.667066 13.710863 6.112853 31 C 4.880963 4.781068 5.333736 12.494651 5.373831 32 H 2.099694 2.149602 6.274292 9.437156 1.081367 33 H 3.231972 2.148492 6.090122 12.139949 3.144864 34 H 3.182528 4.908111 1.902349 8.094361 4.277835 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804423 8.862800 3.348067 7.720364 8.114234 37 H 6.752533 8.984347 4.064764 5.637615 7.959228 38 H 7.925791 10.163843 5.828665 3.486415 8.952595 39 H 6.529223 8.520037 4.881248 3.491906 7.336577 40 H 5.057434 7.088028 2.508655 5.651563 6.104534 41 H 4.100120 4.290295 4.914600 10.616402 4.393608 42 H 7.039249 6.003045 8.269763 14.831893 6.964427 43 H 6.670862 5.986904 7.427305 14.625826 6.902128 44 H 3.257204 3.977301 4.061083 10.898574 4.124785 45 H 2.509431 4.196488 2.737839 9.140768 3.748454 46 H 5.573926 6.819371 2.963676 9.587271 6.547159 47 H 6.605475 7.829787 3.475017 10.541214 7.670731 48 H 6.033848 6.809998 4.161056 11.277619 6.882419 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552397 1.532929 0.000000 16 C 5.406632 2.952256 2.506221 1.501652 2.481448 17 C 7.152559 4.730143 4.783373 3.914722 4.694306 18 C 6.595215 4.327881 4.230243 3.663204 4.348720 19 C 10.230352 8.882777 8.860131 8.893530 9.232949 20 C 7.284065 5.294502 5.230216 4.917837 5.467511 21 C 8.259693 6.318174 6.466209 6.131145 6.767432 22 C 9.124375 7.394778 7.527890 7.325640 7.875341 23 C 9.120626 7.595180 7.562615 7.517963 7.907171 24 C 8.244801 6.768550 6.539481 6.571778 6.834364 25 C 7.283728 5.577588 5.289801 5.211593 5.526840 26 C 3.187781 2.501882 1.520215 2.534913 3.003671 27 C 3.530557 3.554587 2.528351 3.632796 3.691468 28 C 4.168904 4.687582 3.803897 4.786314 4.704177 29 C 4.503648 5.044318 4.345678 5.136568 5.145629 30 C 4.233931 4.364592 3.844057 4.426537 4.674102 31 C 3.585346 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156852 6.582597 7.538698 33 H 1.080761 2.852962 3.508400 4.808384 5.814938 34 H 4.295604 2.645912 1.921543 2.493250 3.074584 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073327 5.684205 5.842364 4.953422 5.699927 37 H 8.504887 6.461444 6.755457 6.299467 7.055880 38 H 9.957999 8.250087 8.488241 8.260477 8.862085 39 H 8.496069 7.238765 6.887881 7.048135 7.168463 40 H 6.745987 5.109853 4.582107 4.582229 4.738090 41 H 3.809766 3.794616 2.720035 3.876126 3.841093 42 H 5.328235 6.089083 5.429933 6.190917 6.118173 43 H 4.911566 5.047597 4.693958 5.099722 5.387773 44 H 2.743726 1.090946 2.192591 2.822934 4.235049 45 H 3.313023 1.091353 2.182443 2.746395 4.181840 46 H 5.960958 4.205224 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093166 48 H 5.768579 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612042 5.694902 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033518 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451633 2.423869 23 C 6.315176 5.207085 4.265265 1.429651 2.798385 24 C 5.530779 4.942126 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481440 3.719218 1.402341 26 C 3.850660 6.217947 5.720221 10.217206 6.712438 27 C 4.871200 7.219543 6.525792 10.442679 7.322248 28 C 6.131965 8.520187 7.885136 11.776859 8.707320 29 C 6.577223 8.976020 8.528784 12.829394 9.503758 30 C 5.863391 8.196852 7.934521 12.654996 9.048682 31 C 4.511669 6.824611 6.573913 11.416462 7.715002 32 H 6.717554 7.858955 6.955250 8.688582 7.011041 33 H 5.681826 7.573848 7.147670 11.153003 7.986328 34 H 2.438419 4.158139 3.134364 7.031791 3.726184 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824673 2.748183 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174066 5.881997 4.631239 2.673055 3.409293 40 H 3.762714 4.024650 2.679260 4.596060 2.151553 41 H 4.892628 7.118906 6.249186 9.674091 6.856977 42 H 7.645507 10.047782 9.609151 13.845687 10.576904 43 H 6.507027 8.756775 8.636386 13.551739 9.826343 44 H 3.372592 5.092158 4.961934 9.806334 6.069310 45 H 2.548815 3.861774 3.477724 8.049292 4.410262 46 H 2.756492 4.803656 4.175082 8.525106 5.056942 47 H 2.704896 4.535595 4.423417 9.433439 5.598566 48 H 3.435119 5.728407 5.400111 10.195715 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973706 9.007534 8.961581 7.862384 6.660569 27 C 8.639118 9.535577 9.288871 8.078758 7.007704 28 C 10.025482 10.920452 10.649297 9.419010 8.374439 29 C 10.786249 11.782312 11.638442 10.462444 9.334683 30 C 10.268257 11.367141 11.386867 10.303476 9.083371 31 C 8.911371 10.036430 10.117921 9.085125 7.830579 32 H 7.761386 8.185137 7.909313 7.165252 6.686222 33 H 8.994867 9.944497 9.993480 9.095135 8.052708 34 H 5.046300 5.933747 5.780069 4.672042 3.486341 35 H 6.797126 8.063769 8.385361 7.525357 6.151712 36 H 2.940129 4.261125 5.278179 5.287459 4.288015 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190133 8.970343 8.591793 7.330654 6.363160 42 H 11.865137 12.848914 12.675956 11.480423 10.375957 43 H 10.999966 12.151711 12.254730 11.216868 9.963324 44 H 7.014818 8.169432 8.490489 7.730055 6.501711 45 H 5.329009 6.429447 6.741472 6.042646 4.859347 46 H 6.421425 7.399878 7.262362 6.094687 4.867617 47 H 6.813358 7.961420 8.092900 7.109026 5.797958 48 H 7.821815 8.914309 8.894369 7.769371 6.492907 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454300 6.250334 7.045531 7.114168 33 H 3.003859 3.439694 3.809143 3.825687 3.427341 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045831 5.007389 5.058867 4.098643 36 H 7.272073 8.294955 9.591124 10.017101 9.193425 37 H 8.274145 9.081152 10.453911 11.100036 10.457214 38 H 9.982887 10.554091 11.939658 12.772518 12.313087 39 H 8.090903 8.121522 9.406859 10.543311 10.526789 40 H 5.850911 6.085954 7.431142 8.438529 8.276108 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937920 4.012284 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330281 3.687995 4.792465 5.498565 5.264551 47 H 4.011965 4.752239 5.686138 6.010541 5.442429 48 H 2.666320 3.208604 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985633 4.160225 0.000000 34 H 4.430154 4.904169 4.871774 0.000000 35 H 2.818476 7.099684 4.746422 3.496033 0.000000 36 H 7.823060 8.658669 8.503178 5.196755 5.216681 37 H 9.077246 8.223349 9.177880 5.574789 6.812896 38 H 10.968034 8.931067 10.784743 6.955761 8.937265 39 H 9.386381 7.220542 9.367306 4.969314 8.062798 40 H 7.080920 6.347717 7.469374 2.716959 5.603338 41 H 3.370825 5.078904 4.003744 3.170886 4.529639 42 H 3.392104 7.810208 4.588064 6.932725 6.068785 43 H 2.137154 7.923262 3.976931 6.554193 4.568836 44 H 2.783451 5.160957 2.709676 3.634156 2.581677 45 H 4.090474 4.596333 3.803752 2.544772 3.047869 46 H 4.263419 7.280273 6.127756 2.638595 3.063296 47 H 4.439474 8.510901 6.752209 3.891688 2.521595 48 H 3.086876 7.768245 5.615349 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326255 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301511 4.961917 4.303815 0.000000 40 H 4.753764 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743684 10.009839 7.271422 5.399513 42 H 11.085377 12.184595 13.843429 11.519470 9.460404 43 H 9.704459 11.105246 13.066670 11.492382 9.196647 44 H 5.979336 7.016352 8.971300 8.255914 6.075127 45 H 4.761608 5.418973 7.242081 6.629266 4.570273 46 H 5.819875 6.867585 8.431884 6.314218 3.971971 47 H 5.435442 7.015259 8.902935 7.514333 5.115238 48 H 6.733482 8.114480 9.912030 8.024156 5.638466 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933769 4.492468 0.000000 45 H 4.541885 7.159917 6.058754 1.774487 0.000000 46 H 3.526082 6.463853 6.099976 4.760915 4.392313 47 H 4.919926 6.935397 6.024055 4.927446 4.838892 48 H 3.562829 5.198340 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694686747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150917434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000012 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000237 -0.000003240 -0.000002110 2 9 -0.000000190 -0.000001607 -0.000001083 3 9 0.000002611 0.000003058 0.000001455 4 8 0.000000843 0.000000815 0.000000290 5 7 -0.000002122 0.000000914 0.000001083 6 7 -0.000002327 0.000001447 0.000001508 7 7 -0.000002785 0.000002580 0.000002500 8 7 0.000000373 -0.000001072 -0.000000784 9 7 -0.000000363 0.000001719 0.000001127 10 6 -0.000002917 0.000002234 0.000002385 11 6 -0.000002344 0.000001033 0.000001560 12 6 -0.000001519 -0.000000549 0.000000082 13 6 0.000000366 0.000000200 -0.000000185 14 6 0.000000624 -0.000001681 -0.000001067 15 6 0.000002608 -0.000000864 -0.000001258 16 6 0.000000436 -0.000001614 -0.000001335 17 6 -0.000000692 -0.000002837 -0.000001999 18 6 -0.000000056 -0.000001536 -0.000000983 19 6 -0.000000052 0.000000994 0.000001035 20 6 -0.000000117 -0.000000950 -0.000000562 21 6 -0.000001035 -0.000001378 -0.000000795 22 6 -0.000001009 -0.000000788 -0.000000296 23 6 -0.000000308 0.000000455 0.000000294 24 6 0.000000701 0.000000917 0.000000571 25 6 0.000000506 0.000000320 -0.000000014 26 6 0.000000566 0.000000350 0.000000133 27 6 0.000001574 0.000001516 0.000000638 28 6 0.000001697 0.000001958 0.000001094 29 6 0.000001498 0.000001238 0.000000412 30 6 0.000000757 0.000000027 -0.000000109 31 6 0.000000097 -0.000000250 -0.000000160 32 1 -0.000003171 0.000003166 0.000002968 33 1 -0.000002282 0.000000946 0.000001148 34 1 0.000000554 0.000000510 0.000000289 35 1 0.000000449 -0.000001918 -0.000001546 36 1 -0.000000931 -0.000003535 -0.000002272 37 1 -0.000001661 -0.000002333 -0.000001190 38 1 -0.000001706 -0.000001141 -0.000000350 39 1 0.000001258 0.000001841 0.000000952 40 1 0.000001331 0.000000653 0.000000103 41 1 0.000001683 0.000002097 0.000001065 42 1 0.000001762 0.000001587 0.000000663 43 1 0.000000459 -0.000000566 -0.000000533 44 1 -0.000001943 -0.000000987 -0.000000299 45 1 -0.000001822 -0.000000677 0.000000010 46 1 0.000002947 -0.000000326 -0.000000979 47 1 0.000002982 -0.000001907 -0.000002102 48 1 0.000002910 -0.000000818 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003535 RMS 0.000001494 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 0.000000057 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= 1.36D-12 DEPred=-1.12D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00323 0.00355 0.00380 0.00855 Eigenvalues --- 0.00994 0.01180 0.01397 0.01630 0.01652 Eigenvalues --- 0.01810 0.01884 0.02042 0.02064 0.02116 Eigenvalues --- 0.02125 0.02140 0.02169 0.02174 0.02182 Eigenvalues --- 0.02190 0.02199 0.02210 0.02216 0.02218 Eigenvalues --- 0.02226 0.02243 0.02245 0.02294 0.02428 Eigenvalues --- 0.02466 0.02505 0.02625 0.03258 0.04307 Eigenvalues --- 0.04586 0.04863 0.04929 0.05449 0.05518 Eigenvalues --- 0.05645 0.05704 0.05884 0.06225 0.07059 Eigenvalues --- 0.07303 0.08281 0.08604 0.09298 0.12554 Eigenvalues --- 0.14783 0.15253 0.15611 0.15901 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16027 0.16045 0.16166 0.16413 0.18259 Eigenvalues --- 0.19169 0.19883 0.21090 0.22003 0.22122 Eigenvalues --- 0.22716 0.22976 0.23186 0.23528 0.23694 Eigenvalues --- 0.24123 0.24622 0.24886 0.24935 0.24990 Eigenvalues --- 0.25002 0.25117 0.25619 0.25898 0.26335 Eigenvalues --- 0.26614 0.27544 0.29146 0.30440 0.30552 Eigenvalues --- 0.31012 0.33041 0.33794 0.34428 0.34488 Eigenvalues --- 0.34597 0.34659 0.34768 0.34996 0.35295 Eigenvalues --- 0.35360 0.35385 0.35397 0.35428 0.35442 Eigenvalues --- 0.35646 0.35907 0.35932 0.36230 0.36730 Eigenvalues --- 0.39967 0.41050 0.41254 0.41818 0.42329 Eigenvalues --- 0.42922 0.43690 0.45366 0.46050 0.46458 Eigenvalues --- 0.46516 0.46866 0.46975 0.47224 0.47591 Eigenvalues --- 0.47700 0.47860 0.48421 0.50565 0.50666 Eigenvalues --- 0.52084 0.52625 0.54012 0.55670 0.58953 Eigenvalues --- 0.64441 0.66367 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.02106997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61351826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-1.431397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974780 6.693968 2 9 0 -2.038123 10.787594 2.824723 3 9 0 2.440935 9.512459 0.035161 4 8 0 1.047964 8.396763 4.481095 5 7 0 1.087957 11.138979 5.108306 6 7 0 2.083377 10.848619 5.971062 7 7 0 2.747622 12.428214 4.491595 8 7 0 -0.526358 7.362091 6.472251 9 7 0 3.815200 4.285640 11.925238 10 6 0 3.051674 11.648953 5.561517 11 6 0 1.503453 12.072343 4.231495 12 6 0 -0.148070 10.400034 5.135559 13 6 0 -0.088707 9.166190 4.191894 14 6 0 -1.387576 8.313198 4.362780 15 6 0 -1.368413 7.090125 3.438879 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201045 7.294996 8.054199 18 6 0 -0.886088 7.039118 7.760470 19 6 0 3.019304 4.756741 11.220326 20 6 0 0.115066 6.461040 8.663561 21 6 0 -0.087295 6.431093 10.051185 22 6 0 0.859966 5.870662 10.893296 23 6 0 2.038731 5.334202 10.354926 24 6 0 2.256684 5.368034 8.970777 25 6 0 1.300311 5.927630 8.137038 26 6 0 0.048403 9.649376 2.757047 27 6 0 1.189584 9.340260 2.017445 28 6 0 1.330590 9.824671 0.724672 29 6 0 0.366467 10.621253 0.122432 30 6 0 -0.777357 10.936653 0.850039 31 6 0 -0.915588 10.450056 2.140774 32 1 0 4.011480 11.675307 6.058944 33 1 0 0.873593 12.455469 3.441220 34 1 0 0.878916 7.970451 5.343518 35 1 0 -2.246654 8.942992 4.115826 36 1 0 -2.738726 7.101000 8.971614 37 1 0 -0.983947 6.867174 10.480745 38 1 0 0.700996 5.852519 11.966628 39 1 0 3.171287 4.953781 8.558878 40 1 0 1.460946 5.950297 7.064522 41 1 0 1.965234 8.729718 2.462903 42 1 0 0.512646 10.983706 -0.889364 43 1 0 -1.563613 11.555356 0.430275 44 1 0 -0.969551 11.061136 4.855779 45 1 0 -0.295162 10.072930 6.166295 46 1 0 -0.483405 6.483235 3.642194 47 1 0 -2.259527 6.476113 3.593538 48 1 0 -1.340558 7.402900 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878595 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240705 4.790770 0.000000 5 N 5.404250 3.887236 5.496628 2.813315 0.000000 6 N 5.880692 5.185551 6.094924 3.050194 1.348895 7 N 7.594324 5.326674 5.334369 4.375106 2.190194 8 N 2.554237 5.227234 7.407094 2.741120 4.327961 9 N 9.347172 12.623636 13.060711 8.942829 10.043738 10 C 7.166411 5.842775 5.956359 3.969749 2.078860 11 C 6.565035 4.021486 5.004108 3.712097 1.346330 12 C 4.052372 3.010394 5.788332 2.423203 1.440328 13 C 4.016555 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439843 3.830028 15 C 3.745338 3.807490 5.653683 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927356 4.236828 17 C 1.715935 6.290645 9.527334 4.953486 5.854232 18 C 2.542637 6.303957 8.767377 4.042036 5.266848 19 C 8.187103 11.508037 12.167961 7.909056 9.045432 20 C 3.981206 7.579402 9.442993 4.702164 5.955625 21 C 4.702655 8.660635 10.779958 6.014863 6.926576 22 C 6.077075 9.883169 11.561196 6.894407 7.827723 23 C 6.762003 10.152053 11.140787 6.697969 7.882031 24 C 6.290519 9.251540 9.851672 5.549004 7.041904 25 C 4.973162 7.936314 8.932661 4.418847 6.031290 26 C 5.250958 2.377754 3.626516 2.353828 2.971196 27 C 6.422950 3.628301 2.350528 2.641934 3.577589 28 C 7.600971 4.084809 1.343788 4.028587 4.582851 29 C 7.841919 3.621063 2.353818 4.940723 5.064339 30 C 6.917151 2.347579 3.612445 4.792432 4.653297 31 C 5.584538 1.357130 4.071725 3.680850 3.646238 32 H 7.950044 6.917074 6.590181 4.692641 3.120632 33 H 6.755101 3.411740 4.766457 4.193428 2.135012 34 H 4.103585 4.773861 5.744244 0.976776 3.184116 35 H 2.854103 2.261192 6.240963 3.359508 4.114244 36 H 2.453039 7.201812 10.606801 6.015212 6.773029 37 H 4.428904 8.665776 11.306528 6.516449 7.169673 38 H 6.780367 10.743937 12.600891 7.913707 8.667928 39 H 7.116240 9.698035 9.693746 5.743774 7.382641 40 H 4.909279 7.322488 7.941114 3.581877 5.557726 41 H 6.564037 4.515821 2.594784 2.241728 3.684061 42 H 8.880979 4.509914 2.595691 5.985037 6.027200 43 H 7.355703 2.558905 4.512865 5.762481 5.393345 44 H 4.124487 2.311247 6.104767 3.362981 2.074409 45 H 3.460590 3.835983 6.737296 2.730095 2.041769 46 H 4.225118 4.648970 5.544245 2.590450 5.127827 47 H 3.521533 4.385084 6.631424 3.926340 5.936538 48 H 4.645026 3.482837 4.929888 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348823 0.000000 9 N 9.029071 11.077016 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762085 0.000000 11 C 2.204519 1.319944 5.597107 11.187967 2.084516 12 C 2.424593 3.593499 3.340501 9.959572 3.461156 13 C 3.273219 4.333058 2.940466 9.943082 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680772 15 C 5.696762 6.822401 3.159806 10.332148 6.695198 16 C 4.677203 6.377217 1.303263 8.881318 5.934404 17 C 5.943398 7.970658 2.304699 7.761209 7.263709 18 C 5.150923 7.275421 1.375945 6.857772 6.449182 19 C 8.095784 10.207895 6.473313 1.162879 8.917721 20 C 5.511320 7.742275 2.454619 5.390909 6.720178 21 C 6.393259 8.655129 3.724017 4.831616 7.565469 22 C 7.106700 9.356629 4.867432 3.508647 8.162114 23 C 7.044789 9.230719 5.076138 2.592529 7.992428 24 C 6.250212 8.375574 4.238422 3.511323 7.190619 25 C 5.433303 7.592203 2.857606 4.834383 6.514147 26 C 3.988634 4.244571 4.400542 11.270056 4.569792 27 C 4.324940 4.252571 5.167486 11.428360 4.621459 28 C 5.398127 4.793342 6.522824 12.739970 5.448413 29 C 6.099668 5.293826 7.193016 13.832570 6.152248 30 C 5.866552 5.283102 6.667066 13.710857 6.112845 31 C 4.880958 4.781065 5.333735 12.494644 5.373826 32 H 2.099694 2.149602 6.274283 9.437114 1.081367 33 H 3.231972 2.148492 6.090116 12.139923 3.144864 34 H 3.182514 4.908104 1.902351 8.094358 4.277824 35 H 5.081583 6.101702 3.318344 10.928126 6.122461 36 H 6.804457 8.862832 3.348067 7.720369 8.114270 37 H 6.752602 8.984414 4.064770 5.637614 7.959300 38 H 7.925832 10.163885 5.828669 3.486415 8.952641 39 H 6.529124 8.519943 4.881245 3.491907 7.336471 40 H 5.057335 7.087940 2.508650 5.651563 6.104434 41 H 4.100108 4.290291 4.914602 10.616403 4.393597 42 H 7.039239 6.003036 8.269764 14.831890 6.964415 43 H 6.670857 5.986898 7.427304 14.625819 6.902121 44 H 3.257206 3.977300 4.061076 10.898552 4.124785 45 H 2.509434 4.196489 2.737829 9.140746 3.748455 46 H 5.573919 6.819369 2.963689 9.587296 6.547154 47 H 6.605471 7.829786 3.475028 10.541239 7.670728 48 H 6.033842 6.809995 4.161065 11.277638 6.882413 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152582 4.730162 4.783382 3.914721 4.694298 18 C 6.595220 4.327885 4.230247 3.663205 4.348723 19 C 10.230327 8.882759 8.860126 8.893532 9.232966 20 C 7.284061 5.294498 5.230217 4.917839 5.467519 21 C 8.259720 6.318194 6.466224 6.131150 6.767436 22 C 9.124391 7.394788 7.527900 7.325644 7.875348 23 C 9.120607 7.595166 7.562611 7.517965 7.907187 24 C 8.244751 6.768513 6.539463 6.571778 6.834386 25 C 7.283682 5.577551 5.289783 5.211592 5.526860 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530554 3.554585 2.528351 3.632796 3.691468 28 C 4.168900 4.687579 3.803897 4.786315 4.704177 29 C 4.503643 5.044316 4.345678 5.136569 5.145629 30 C 4.233927 4.364590 3.844057 4.426538 4.674101 31 C 3.585344 3.091977 2.557174 3.118693 3.630326 32 H 3.128483 4.447562 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508403 4.808385 5.814939 34 H 4.295598 2.645907 1.921542 2.493253 3.074592 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073355 5.684228 5.842374 4.953421 5.699916 37 H 8.504944 6.461487 6.755485 6.299476 7.055878 38 H 9.958034 8.250110 8.488259 8.260483 8.862089 39 H 8.495990 7.238710 6.887852 7.048132 7.168490 40 H 6.745910 5.109794 4.582072 4.582225 4.738119 41 H 3.809764 3.794614 2.720035 3.876127 3.841094 42 H 5.328229 6.089081 5.429933 6.190919 6.118173 43 H 4.911562 5.047596 4.693957 5.099723 5.387772 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960957 4.205223 2.766984 2.164609 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093166 48 H 5.768577 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217954 5.720225 10.217202 6.712440 27 C 4.871202 7.219548 6.525796 10.442679 7.322251 28 C 6.131966 8.520192 7.885140 11.776859 8.707323 29 C 6.577224 8.976026 8.528788 12.829392 9.503761 30 C 5.863393 8.196858 7.934524 12.654991 9.048683 31 C 4.511670 6.824618 6.573915 11.416457 7.715002 32 H 6.717557 7.858984 6.955258 8.688546 7.011038 33 H 5.681829 7.573867 7.147675 11.152981 7.986325 34 H 2.438423 4.158148 3.134371 7.031789 3.726188 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679261 4.596059 2.151553 41 H 4.892629 7.118912 6.249191 9.674093 6.856981 42 H 7.645509 10.047787 9.609155 13.845685 10.576907 43 H 6.507028 8.756781 8.636389 13.551734 9.826343 44 H 3.372596 5.092178 4.961938 9.806315 6.069306 45 H 2.548820 3.861799 3.477730 8.049272 4.410257 46 H 2.756492 4.803648 4.175088 8.525129 5.056954 47 H 2.704895 4.535580 4.423419 9.433461 5.598576 48 H 3.435119 5.728399 5.400114 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961579 7.862369 6.660553 27 C 8.639135 9.535591 9.288872 8.078744 7.007690 28 C 10.025498 10.920466 10.649299 9.418997 8.374426 29 C 10.786264 11.782325 11.638441 10.462430 9.334671 30 C 10.268269 11.367150 11.386865 10.303461 9.083357 31 C 8.911383 10.036438 10.117918 9.085109 7.830564 32 H 7.761425 8.185163 7.909286 7.165178 6.686157 33 H 8.994890 9.944511 9.993464 9.095091 8.052669 34 H 5.046317 5.933760 5.780068 4.672026 3.486322 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940125 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970360 8.591796 7.330641 6.363146 42 H 11.865152 12.848927 12.675956 11.480410 10.375945 43 H 10.999977 12.151719 12.254727 11.216853 9.963310 44 H 7.014835 8.169441 8.490474 7.730020 6.501678 45 H 5.329029 6.429457 6.741455 6.042606 4.859307 46 H 6.421432 7.399890 7.262383 6.094716 4.867644 47 H 6.813356 7.961424 8.092919 7.109058 5.797989 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454287 6.250318 7.045518 7.114159 33 H 3.003862 3.439697 3.809144 3.825687 3.427340 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007391 5.058869 4.098644 36 H 7.272081 8.294961 9.591130 10.017107 9.193432 37 H 8.274172 9.081181 10.453939 11.100063 10.457239 38 H 9.982905 10.554113 11.939680 12.772538 12.313103 39 H 8.090876 8.121496 9.406834 10.543287 10.526764 40 H 5.850881 6.085924 7.431114 8.438503 8.276083 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330279 3.687993 4.792464 5.498564 5.264549 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972330 4.292071 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985634 4.160224 0.000000 34 H 4.430154 4.904156 4.871771 0.000000 35 H 2.818477 7.099682 4.746423 3.496034 0.000000 36 H 7.823068 8.658707 8.503202 5.196765 5.216680 37 H 9.077271 8.223427 9.177931 5.574817 6.812903 38 H 10.968049 8.931119 10.784773 6.955780 8.937268 39 H 9.386355 7.220423 9.367238 4.969286 8.062792 40 H 7.080893 6.347609 7.469308 2.716916 5.603332 41 H 3.370826 5.078890 4.003749 3.170886 4.529641 42 H 3.392104 7.810194 4.588064 6.932725 6.068787 43 H 2.137154 7.923254 3.976929 6.554193 4.568837 44 H 2.783448 5.160958 2.709672 3.634151 2.581676 45 H 4.090474 4.596335 3.803750 2.544767 3.047869 46 H 4.263416 7.280266 6.127758 2.638604 3.063296 47 H 4.439473 8.510897 6.752210 3.891696 2.521595 48 H 3.086874 7.768238 5.615349 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743715 10.009864 7.271395 5.399480 42 H 11.085383 12.184622 13.843449 11.519446 9.460379 43 H 9.704465 11.105270 13.066684 11.492357 9.196623 44 H 5.979360 7.016393 8.971320 8.255863 6.075075 45 H 4.761637 5.419020 7.242103 6.629209 4.570211 46 H 5.819865 6.867586 8.431892 6.314253 3.972008 47 H 5.435423 7.015245 8.902932 7.514376 5.115284 48 H 6.733471 8.114481 9.912036 8.024181 5.638490 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541885 7.159915 6.058752 1.774487 0.000000 46 H 3.526081 6.463851 6.099974 4.760914 4.392315 47 H 4.919926 6.935398 6.024054 4.927446 4.838894 48 H 3.562830 5.198340 4.597860 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696149538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152380185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000013 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3334 925. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000166 -0.000003259 -0.000002311 2 9 -0.000000396 -0.000001504 -0.000000973 3 9 0.000002486 0.000003111 0.000001543 4 8 0.000000676 0.000000884 0.000000438 5 7 -0.000002153 0.000000688 0.000000829 6 7 -0.000002294 0.000001575 0.000001871 7 7 -0.000003006 0.000002185 0.000002315 8 7 0.000000356 -0.000000959 -0.000000790 9 7 -0.000000285 0.000001647 0.000001208 10 6 -0.000002765 0.000002380 0.000002385 11 6 -0.000002323 0.000001626 0.000001588 12 6 -0.000001550 -0.000000534 0.000000052 13 6 0.000000306 -0.000000002 -0.000000147 14 6 0.000000825 -0.000001400 -0.000001004 15 6 0.000002534 -0.000001063 -0.000001368 16 6 0.000000209 -0.000001652 -0.000001383 17 6 -0.000000496 -0.000002770 -0.000001816 18 6 -0.000000046 -0.000001725 -0.000001093 19 6 -0.000000002 0.000000967 0.000001066 20 6 -0.000000108 -0.000000919 -0.000000673 21 6 -0.000001041 -0.000001373 -0.000000827 22 6 -0.000001138 -0.000000670 -0.000000184 23 6 -0.000000316 0.000000470 0.000000236 24 6 0.000000554 0.000000948 0.000000261 25 6 0.000000587 0.000000276 0.000000064 26 6 0.000000701 0.000000330 0.000000012 27 6 0.000001375 0.000001558 0.000000720 28 6 0.000001827 0.000001912 0.000000943 29 6 0.000001477 0.000001231 0.000000482 30 6 0.000000722 0.000000046 -0.000000153 31 6 0.000000436 -0.000000434 -0.000000335 32 1 -0.000003190 0.000003142 0.000003012 33 1 -0.000002215 0.000000899 0.000001262 34 1 0.000000567 0.000000506 0.000000229 35 1 0.000000501 -0.000002007 -0.000001514 36 1 -0.000000937 -0.000003526 -0.000002191 37 1 -0.000001672 -0.000002258 -0.000001175 38 1 -0.000001666 -0.000001124 -0.000000308 39 1 0.000001262 0.000001782 0.000000993 40 1 0.000001278 0.000000606 0.000000163 41 1 0.000001671 0.000002148 0.000001068 42 1 0.000001779 0.000001584 0.000000660 43 1 0.000000435 -0.000000558 -0.000000522 44 1 -0.000001859 -0.000001007 -0.000000224 45 1 -0.000001797 -0.000000710 -0.000000036 46 1 0.000002933 -0.000000318 -0.000000989 47 1 0.000003005 -0.000001906 -0.000002099 48 1 0.000002916 -0.000000826 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003526 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000062 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 26 DE= -1.82D-11 DEPred=-1.43D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00267 0.00303 0.00336 0.00393 0.00842 Eigenvalues --- 0.01014 0.01194 0.01407 0.01582 0.01653 Eigenvalues --- 0.01806 0.01886 0.02038 0.02064 0.02119 Eigenvalues --- 0.02125 0.02146 0.02170 0.02172 0.02190 Eigenvalues --- 0.02192 0.02199 0.02214 0.02217 0.02219 Eigenvalues --- 0.02232 0.02243 0.02247 0.02289 0.02448 Eigenvalues --- 0.02455 0.02505 0.02635 0.03270 0.04363 Eigenvalues --- 0.04569 0.04875 0.04952 0.05439 0.05532 Eigenvalues --- 0.05652 0.05723 0.05891 0.06238 0.07219 Eigenvalues --- 0.07306 0.08277 0.08525 0.09322 0.12523 Eigenvalues --- 0.14612 0.15138 0.15631 0.15903 0.15986 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16014 Eigenvalues --- 0.16026 0.16048 0.16163 0.16379 0.18216 Eigenvalues --- 0.19191 0.19810 0.21223 0.21995 0.22098 Eigenvalues --- 0.22884 0.22994 0.23183 0.23528 0.23669 Eigenvalues --- 0.24077 0.24585 0.24895 0.24951 0.24963 Eigenvalues --- 0.25007 0.25158 0.25617 0.25903 0.26357 Eigenvalues --- 0.26653 0.27253 0.29159 0.30416 0.30583 Eigenvalues --- 0.31045 0.33015 0.33802 0.34427 0.34492 Eigenvalues --- 0.34607 0.34647 0.34754 0.34998 0.35296 Eigenvalues --- 0.35361 0.35385 0.35404 0.35428 0.35441 Eigenvalues --- 0.35647 0.35900 0.35933 0.36244 0.36730 Eigenvalues --- 0.39987 0.41051 0.41210 0.41876 0.42322 Eigenvalues --- 0.42925 0.43717 0.45369 0.45978 0.46405 Eigenvalues --- 0.46520 0.46843 0.46991 0.47231 0.47619 Eigenvalues --- 0.47691 0.47864 0.48443 0.50540 0.50654 Eigenvalues --- 0.52083 0.52586 0.54087 0.55656 0.58940 Eigenvalues --- 0.64429 0.66418 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.59661042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67352505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54420 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85584 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.982688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996073 7.974817 6.693978 2 9 0 -2.038128 10.787577 2.824709 3 9 0 2.440952 9.512466 0.035171 4 8 0 1.047971 8.396782 4.481108 5 7 0 1.087931 11.138998 5.108313 6 7 0 2.083341 10.848663 5.971088 7 7 0 2.747589 12.428248 4.491613 8 7 0 -0.526354 7.362079 6.472243 9 7 0 3.815183 4.285576 11.925217 10 6 0 3.051635 11.649003 5.561548 11 6 0 1.503427 12.072361 4.231499 12 6 0 -0.148088 10.400041 5.135557 13 6 0 -0.088706 9.166194 4.191895 14 6 0 -1.387567 8.313190 4.362775 15 6 0 -1.368386 7.090111 3.438880 16 6 0 -1.515880 7.867163 5.790905 17 6 0 -2.201026 7.295036 8.054210 18 6 0 -0.886077 7.039129 7.760469 19 6 0 3.019293 4.756692 11.220308 20 6 0 0.115073 6.461040 8.663557 21 6 0 -0.087254 6.431156 10.051187 22 6 0 0.860002 5.870710 10.893294 23 6 0 2.038726 5.334171 10.354913 24 6 0 2.256646 5.367941 8.970757 25 6 0 1.300279 5.927554 8.137022 26 6 0 0.048408 9.649377 2.757047 27 6 0 1.189595 9.340266 2.017451 28 6 0 1.330602 9.824671 0.724676 29 6 0 0.366473 10.621242 0.122428 30 6 0 -0.777356 10.936636 0.850028 31 6 0 -0.915587 10.450045 2.140766 32 1 0 4.011432 11.675374 6.058990 33 1 0 0.873574 12.455471 3.441211 34 1 0 0.878917 7.970456 5.343523 35 1 0 -2.246650 8.942974 4.115812 36 1 0 -2.738700 7.101058 8.971633 37 1 0 -0.983873 6.867300 10.480753 38 1 0 0.701060 5.852616 11.966631 39 1 0 3.171218 4.953627 8.558851 40 1 0 1.460886 5.950175 7.064500 41 1 0 1.965248 8.729735 2.462915 42 1 0 0.512654 10.983690 -0.889369 43 1 0 -1.563616 11.555330 0.430259 44 1 0 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6.290633 9.527326 4.953472 5.854195 18 C 2.542637 6.303953 8.767368 4.042026 5.266837 19 C 8.187101 11.508048 12.167956 7.909056 9.045467 20 C 3.981205 7.579403 9.442984 4.702156 5.955628 21 C 4.702656 8.660618 10.779929 6.014832 6.926532 22 C 6.077075 9.883158 11.561169 6.894382 7.827696 23 C 6.762001 10.152061 11.140781 6.697966 7.882058 24 C 6.290515 9.251564 9.851687 5.549028 7.041979 25 C 4.973158 7.936338 8.932677 4.418874 6.031361 26 C 5.250947 2.377754 3.626516 2.353829 2.971201 27 C 6.422941 3.628301 2.350528 2.641936 3.577597 28 C 7.600964 4.084810 1.343788 4.028590 4.582862 29 C 7.841910 3.621063 2.353818 4.940725 5.064349 30 C 6.917140 2.347579 3.612445 4.792434 4.653304 31 C 5.584525 1.357131 4.071724 3.680850 3.646242 32 H 7.949997 6.917076 6.590218 4.692652 3.120632 33 H 6.755066 3.411737 4.766451 4.193418 2.135012 34 H 4.103571 4.773861 5.744244 0.976776 3.184129 35 H 2.854103 2.261192 6.240958 3.359508 4.114245 36 H 2.453041 7.201798 10.606792 6.015197 6.772984 37 H 4.428906 8.665739 11.306480 6.516398 7.169581 38 H 6.780369 10.743916 12.600852 7.913670 8.667874 39 H 7.116236 9.698074 9.693782 5.743820 7.382758 40 H 4.909271 7.322526 7.941153 3.581941 5.557846 41 H 6.564031 4.515820 2.594784 2.241731 3.684069 42 H 8.880971 4.509914 2.595690 5.985039 6.027210 43 H 7.355690 2.558905 4.512865 5.762482 5.393350 44 H 4.124444 2.311246 6.104773 3.362980 2.074409 45 H 3.460543 3.835981 6.737299 2.730091 2.041768 46 H 4.225139 4.648974 5.544244 2.590453 5.127830 47 H 3.521569 4.385088 6.631420 3.926342 5.936538 48 H 4.645047 3.482844 4.929882 3.325335 5.218743 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383825 6.348831 0.000000 9 N 9.029121 11.077063 7.618973 0.000000 10 C 1.321310 1.358097 5.657657 9.762138 0.000000 11 C 2.204519 1.319944 5.597115 11.188008 2.084516 12 C 2.424592 3.593499 3.340513 9.959602 3.461156 13 C 3.273227 4.333058 2.940468 9.943090 4.231079 14 C 4.589389 5.835222 2.469040 10.024012 5.680776 15 C 5.696771 6.822404 3.159791 10.332121 6.695207 16 C 4.677200 6.377211 1.303263 8.881317 5.934401 17 C 5.943354 7.970618 2.304700 7.761206 7.263666 18 C 5.150910 7.275408 1.375945 6.857771 6.449168 19 C 8.095827 10.207935 6.473312 1.162879 8.917767 20 C 5.511325 7.742275 2.454619 5.390908 6.720180 21 C 6.393204 8.655074 3.724012 4.831617 7.565409 22 C 7.106665 9.356592 4.867428 3.508648 8.162073 23 C 7.044822 9.230747 5.076137 2.592529 7.992461 24 C 6.250308 8.375660 4.238425 3.511323 7.190720 25 C 5.433393 7.592281 2.857610 4.834383 6.514238 26 C 3.988646 4.244575 4.400541 11.270062 4.569804 27 C 4.324961 4.252582 5.167483 11.428361 4.621481 28 C 5.398150 4.793358 6.522820 12.739971 5.448438 29 C 6.099687 5.293842 7.193013 13.832574 6.152269 30 C 5.866565 5.283113 6.667065 13.710865 6.112860 31 C 4.880967 4.781070 5.333735 12.494653 5.373835 32 H 2.099694 2.149602 6.274296 9.437173 1.081367 33 H 3.231972 2.148492 6.090122 12.139959 3.144864 34 H 3.182538 4.908115 1.902346 8.094362 4.277844 35 H 5.081586 6.101703 3.318345 10.928128 6.122464 36 H 6.804402 8.862781 3.348067 7.720361 8.114213 37 H 6.752490 8.984305 4.064760 5.637616 7.959182 38 H 7.925763 10.163814 5.828664 3.486415 8.952564 39 H 6.529275 8.520084 4.881251 3.491906 7.336633 40 H 5.057488 7.088074 2.508658 5.651564 6.104588 41 H 4.100131 4.290299 4.914598 10.616401 4.393619 42 H 7.039259 6.003053 8.269761 14.831893 6.964438 43 H 6.670866 5.986908 7.427303 14.625828 6.902133 44 H 3.257203 3.977302 4.061086 10.898584 4.124784 45 H 2.509429 4.196488 2.737842 9.140779 3.748452 46 H 5.573931 6.819372 2.963669 9.587260 6.547164 47 H 6.605477 7.829787 3.475010 10.541204 7.670734 48 H 6.033853 6.809999 4.161051 11.277610 6.882424 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554478 0.000000 14 C 4.744095 2.547243 1.563283 0.000000 15 C 5.805029 3.914521 2.552397 1.532929 0.000000 16 C 5.406630 2.952254 2.506220 1.501652 2.481448 17 C 7.152547 4.730132 4.783368 3.914722 4.694311 18 C 6.595209 4.327877 4.230240 3.663203 4.348719 19 C 10.230362 8.882786 8.860133 8.893529 9.232940 20 C 7.284064 5.294503 5.230214 4.917836 5.467506 21 C 8.259675 6.318162 6.466199 6.131142 6.767431 22 C 9.124362 7.394770 7.527882 7.325637 7.875338 23 C 9.120632 7.595187 7.562615 7.517962 7.907164 24 C 8.244825 6.768569 6.539489 6.571779 6.834353 25 C 7.283751 5.577606 5.289810 5.211594 5.526829 26 C 3.187780 2.501883 1.520216 2.534912 3.003671 27 C 3.530558 3.554589 2.528352 3.632794 3.691466 28 C 4.168907 4.687584 3.803898 4.786312 4.704175 29 C 4.503652 5.044320 4.345678 5.136565 5.145627 30 C 4.233933 4.364593 3.844057 4.426535 4.674101 31 C 3.585346 3.091979 2.557174 3.118692 3.630328 32 H 3.128483 4.447562 5.156855 6.582599 7.538703 33 H 1.080761 2.852962 3.508397 4.808381 5.814935 34 H 4.295606 2.645916 1.921544 2.493248 3.074580 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073312 5.684192 5.842358 4.953423 5.699933 37 H 8.504851 6.461417 6.755440 6.299462 7.055881 38 H 9.957976 8.250073 8.488230 8.260473 8.862084 39 H 8.496109 7.238795 6.887897 7.048137 7.168449 40 H 6.746026 5.109885 4.582125 4.582231 4.738075 41 H 3.809766 3.794618 2.720036 3.876125 3.841092 42 H 5.328239 6.089086 5.429933 6.190915 6.118171 43 H 4.911568 5.047597 4.693957 5.099720 5.387772 44 H 2.743728 1.090946 2.192591 2.822933 4.235049 45 H 3.313024 1.091353 2.182442 2.746393 4.181839 46 H 5.960958 4.205224 2.766986 2.164610 1.092196 47 H 6.773831 4.715212 3.508133 2.174146 1.093166 48 H 5.768579 4.234729 2.813641 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612041 5.694902 0.000000 20 C 3.590170 2.535974 1.466988 4.228034 0.000000 21 C 4.717319 3.033519 2.501027 3.717702 1.402621 22 C 5.972020 4.411235 3.772080 2.451634 2.423868 23 C 6.315176 5.207083 4.265265 1.429651 2.798385 24 C 5.530780 4.942124 3.759570 2.452700 2.423958 25 C 4.146939 3.759787 2.481439 3.719218 1.402341 26 C 3.850659 6.217943 5.720218 10.217207 6.712436 27 C 4.871199 7.219539 6.525788 10.442678 7.322245 28 C 6.131963 8.520184 7.885132 11.776858 8.707317 29 C 6.577221 8.976017 8.528781 12.829394 9.503756 30 C 5.863389 8.196848 7.934518 12.654997 9.048680 31 C 4.511667 6.824607 6.573910 11.416464 7.715000 32 H 6.717553 7.858937 6.955242 8.688596 7.011038 33 H 5.681823 7.573838 7.147666 11.153011 7.986327 34 H 2.438416 4.158133 3.134359 7.031791 3.726180 35 H 2.120690 4.269516 4.331202 9.784119 5.693831 36 H 3.492741 1.080919 2.214264 6.611132 2.940842 37 H 4.824669 2.748186 2.727459 4.585514 2.162158 38 H 6.863878 5.080326 4.649582 2.670627 3.409378 39 H 6.174067 5.881994 4.631238 2.673055 3.409293 40 H 3.762715 4.024646 2.679259 4.596061 2.151552 41 H 4.892627 7.118903 6.249183 9.674089 6.856973 42 H 7.645505 10.047778 9.609148 13.845686 10.576901 43 H 6.507024 8.756770 8.636383 13.551741 9.826341 44 H 3.372590 5.092147 4.961930 9.806343 6.069311 45 H 2.548812 3.861760 3.477720 8.049302 4.410263 46 H 2.756491 4.803659 4.175079 8.525094 5.056935 47 H 2.704896 4.535602 4.423416 9.433429 5.598562 48 H 3.435119 5.728411 5.400109 10.195707 6.506953 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791348 2.428897 1.401612 0.000000 25 C 2.417207 2.791794 2.411731 1.386693 0.000000 26 C 7.973696 9.007526 8.961581 7.862391 6.660576 27 C 8.639108 9.535567 9.288869 8.078764 7.007710 28 C 10.025471 10.920443 10.649296 9.419016 8.374444 29 C 10.786239 11.782304 11.638440 10.462450 9.334689 30 C 10.268248 11.367134 11.386868 10.303483 9.083377 31 C 8.911362 10.036423 10.117922 9.085132 7.830586 32 H 7.761359 8.185116 7.909322 7.165289 6.686255 33 H 8.994851 9.944486 9.993486 9.095155 8.052727 34 H 5.046289 5.933738 5.780067 4.672049 3.486349 35 H 6.797124 8.063768 8.385361 7.525359 6.151714 36 H 2.940131 4.261126 5.278177 5.287454 4.288011 37 H 1.085667 2.136178 3.391522 3.876742 3.404929 38 H 2.150599 1.085192 2.157724 3.410282 3.876930 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146170 1.084716 41 H 8.190122 8.970333 8.591791 7.330659 6.363166 42 H 11.865127 12.848906 12.675955 11.480428 10.375963 43 H 10.999957 12.151705 12.254731 11.216875 9.963330 44 H 7.014806 8.169425 8.490495 7.730073 6.501728 45 H 5.328995 6.429439 6.741480 6.042666 4.859367 46 H 6.421422 7.399873 7.262351 6.094672 4.867603 47 H 6.813361 7.961420 8.092891 7.109010 5.797942 48 H 7.821813 8.914305 8.894361 7.769360 6.492897 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397222 1.386319 32 H 5.541936 5.454313 6.250349 7.045544 7.114177 33 H 3.003855 3.439689 3.809139 3.825685 3.427340 34 H 3.193490 3.610493 4.997588 5.877849 5.633202 35 H 2.759083 4.045830 5.007387 5.058865 4.098640 36 H 7.272069 8.294950 9.591121 10.017097 9.193421 37 H 8.274128 9.081134 10.453893 11.100019 10.457198 38 H 9.982875 10.554078 11.939645 12.772506 12.313076 39 H 8.090916 8.121536 9.406872 10.543324 10.526802 40 H 5.850927 6.085970 7.431156 8.438541 8.276121 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166067 43 H 3.412509 3.873739 3.385020 2.166224 1.084985 44 H 2.726535 3.959730 4.887291 4.937923 4.012285 45 H 3.452595 4.467018 5.684717 6.104648 5.407507 46 H 3.330282 3.687995 4.792464 5.498565 5.264551 47 H 4.011965 4.752237 5.686136 6.010538 5.442427 48 H 2.666320 3.208602 3.972326 4.292069 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413224 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904178 4.871774 0.000000 35 H 2.818474 7.099686 4.746421 3.496032 0.000000 36 H 7.823056 8.658645 8.503166 5.196748 5.216682 37 H 9.077230 8.223298 9.177849 5.574771 6.812892 38 H 10.968023 8.931030 10.784723 6.955749 8.937263 39 H 9.386394 7.220605 9.367340 4.969329 8.062802 40 H 7.080934 6.347775 7.469407 2.716981 5.603341 41 H 3.370825 5.078918 4.003738 3.170886 4.529639 42 H 3.392104 7.810222 4.588064 6.932725 6.068783 43 H 2.137154 7.923268 3.976931 6.554193 4.568833 44 H 2.783452 5.160955 2.709680 3.634159 2.581677 45 H 4.090474 4.596331 3.803753 2.544774 3.047869 46 H 4.263420 7.280279 6.127753 2.638589 3.063296 47 H 4.439473 8.510905 6.752205 3.891683 2.521594 48 H 3.086877 7.768252 5.615345 3.736386 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326263 0.000000 38 H 4.728696 2.465039 0.000000 39 H 6.301506 4.961918 4.303816 0.000000 40 H 4.753757 4.299854 4.961627 2.480207 0.000000 41 H 8.194091 8.743666 10.009825 7.271436 5.399530 42 H 11.085374 12.184578 13.843416 11.519483 9.460416 43 H 9.704454 11.105230 13.066659 11.492394 9.196659 44 H 5.979323 7.016327 8.971286 8.255942 6.075155 45 H 4.761592 5.418944 7.242066 6.629297 4.570306 46 H 5.819880 6.867585 8.431880 6.314199 3.971950 47 H 5.435452 7.015268 8.902938 7.514312 5.115213 48 H 6.733488 8.114480 9.912028 8.024143 5.638453 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525686 0.000000 44 H 4.446838 5.933773 4.492469 0.000000 45 H 4.541887 7.159919 6.058753 1.774487 0.000000 46 H 3.526082 6.463852 6.099977 4.760916 4.392311 47 H 4.919925 6.935394 6.024053 4.927445 4.838890 48 H 3.562827 5.198337 4.597863 4.426222 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738683 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695061654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151292257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 0.000019 -0.000024 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3132 1470. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000181 -0.000003282 -0.000001961 2 9 -0.000000028 -0.000001671 -0.000001256 3 9 0.000002735 0.000003023 0.000001351 4 8 0.000000948 0.000000756 -0.000000009 5 7 -0.000001989 0.000001239 0.000000975 6 7 -0.000002196 0.000001470 0.000001490 7 7 -0.000002710 0.000002933 0.000002378 8 7 0.000000370 -0.000001192 -0.000000560 9 7 -0.000000429 0.000001728 0.000001054 10 6 -0.000003103 0.000001822 0.000002571 11 6 -0.000002434 0.000000753 0.000001657 12 6 -0.000001671 -0.000000917 0.000000065 13 6 0.000000696 0.000000748 -0.000000208 14 6 0.000000291 -0.000002387 -0.000001004 15 6 0.000002743 -0.000000604 -0.000001075 16 6 0.000000433 -0.000001398 -0.000001430 17 6 -0.000000708 -0.000002789 -0.000002233 18 6 -0.000000141 -0.000001540 -0.000000785 19 6 -0.000000033 0.000001057 0.000001083 20 6 -0.000000026 -0.000000978 -0.000000601 21 6 -0.000000987 -0.000001375 -0.000000879 22 6 -0.000000771 -0.000000897 -0.000000378 23 6 -0.000000494 0.000000522 0.000000231 24 6 0.000000773 0.000000885 0.000000818 25 6 0.000000331 0.000000387 0.000000037 26 6 0.000000430 0.000000282 0.000000262 27 6 0.000001809 0.000001504 0.000000495 28 6 0.000001480 0.000002008 0.000001329 29 6 0.000001544 0.000001236 0.000000352 30 6 0.000000854 0.000000001 -0.000000110 31 6 -0.000000227 -0.000000091 0.000000021 32 1 -0.000003098 0.000003223 0.000002934 33 1 -0.000002289 0.000000947 0.000001117 34 1 0.000000500 0.000000536 0.000000404 35 1 0.000000415 -0.000001794 -0.000001557 36 1 -0.000000915 -0.000003536 -0.000002356 37 1 -0.000001664 -0.000002379 -0.000001180 38 1 -0.000001727 -0.000001154 -0.000000401 39 1 0.000001233 0.000001862 0.000000931 40 1 0.000001391 0.000000639 0.000000089 41 1 0.000001665 0.000002055 0.000001073 42 1 0.000001722 0.000001588 0.000000702 43 1 0.000000480 -0.000000574 -0.000000570 44 1 -0.000001960 -0.000000944 -0.000000340 45 1 -0.000001811 -0.000000575 0.000000044 46 1 0.000002920 -0.000000327 -0.000001004 47 1 0.000002935 -0.000001965 -0.000002138 48 1 0.000002894 -0.000000837 -0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000655 RMS 0.000000125 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 27 DE= 3.64D-12 DEPred=-2.98D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00325 0.00351 0.00379 0.00855 Eigenvalues --- 0.00998 0.01176 0.01402 0.01636 0.01651 Eigenvalues --- 0.01812 0.01886 0.02043 0.02064 0.02117 Eigenvalues --- 0.02125 0.02142 0.02169 0.02175 0.02185 Eigenvalues --- 0.02190 0.02199 0.02213 0.02216 0.02218 Eigenvalues --- 0.02227 0.02242 0.02245 0.02299 0.02444 Eigenvalues --- 0.02476 0.02514 0.02647 0.03259 0.04304 Eigenvalues --- 0.04588 0.04867 0.04908 0.05450 0.05513 Eigenvalues --- 0.05643 0.05727 0.05889 0.06211 0.07021 Eigenvalues --- 0.07322 0.08280 0.08628 0.09302 0.12558 Eigenvalues --- 0.14758 0.15199 0.15642 0.15904 0.15986 Eigenvalues --- 0.15999 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16027 0.16049 0.16178 0.16430 0.18302 Eigenvalues --- 0.19156 0.19928 0.21129 0.21992 0.22102 Eigenvalues --- 0.22709 0.22972 0.23220 0.23529 0.23691 Eigenvalues --- 0.24124 0.24628 0.24886 0.24941 0.24989 Eigenvalues --- 0.25004 0.25152 0.25579 0.25895 0.26508 Eigenvalues --- 0.26608 0.27574 0.29146 0.30456 0.30515 Eigenvalues --- 0.31031 0.33081 0.33795 0.34428 0.34487 Eigenvalues --- 0.34605 0.34656 0.34747 0.34993 0.35292 Eigenvalues --- 0.35360 0.35385 0.35401 0.35428 0.35446 Eigenvalues --- 0.35646 0.35916 0.35933 0.36229 0.36739 Eigenvalues --- 0.40091 0.41004 0.41359 0.41802 0.42344 Eigenvalues --- 0.42931 0.43656 0.45370 0.46018 0.46465 Eigenvalues --- 0.46519 0.46884 0.46979 0.47228 0.47582 Eigenvalues --- 0.47675 0.47858 0.48451 0.50342 0.50627 Eigenvalues --- 0.52049 0.52626 0.54026 0.55686 0.58959 Eigenvalues --- 0.64431 0.66363 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.03276568D-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= 2.61176191D-03 Quartic linear search produced a step of -0.48718. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 -0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 -0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 -0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 0.00000 2.60016 R15 2.19752 -0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 -0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06578 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 -0.00000 0.00000 2.77221 R32 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 -0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 -0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 -0.00000 0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 -0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R42 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 -0.00000 0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 -0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 -0.00000 0.00000 0.00000 1.56355 A2 1.85584 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-0.00000 -0.00000 0.00435 D101 -3.10098 0.00000 0.00000 0.00000 0.00000 -3.10098 D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 -0.00000 -0.00000 -0.00000 -0.03131 D106 3.09895 -0.00000 -0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 -0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.828694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996078 7.974808 6.693976 2 9 0 -2.038129 10.787581 2.824713 3 9 0 2.440947 9.512469 0.035169 4 8 0 1.047969 8.396776 4.481103 5 7 0 1.087940 11.138992 5.108309 6 7 0 2.083355 10.848647 5.971075 7 7 0 2.747600 12.428237 4.491603 8 7 0 -0.526356 7.362082 6.472247 9 7 0 3.815189 4.285598 11.925225 10 6 0 3.051649 11.648985 5.561532 11 6 0 1.503435 12.072355 4.231496 12 6 0 -0.148082 10.400038 5.135557 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387570 8.313191 4.362777 15 6 0 -1.368392 7.090114 3.438881 16 6 0 -1.515882 7.867164 5.790907 17 6 0 -2.201033 7.295024 8.054207 18 6 0 -0.886081 7.039124 7.760471 19 6 0 3.019296 4.756709 11.220316 20 6 0 0.115069 6.461039 8.663559 21 6 0 -0.087269 6.431134 10.051187 22 6 0 0.859989 5.870693 10.893296 23 6 0 2.038727 5.334181 10.354918 24 6 0 2.256657 5.367970 8.970765 25 6 0 1.300288 5.927577 8.137028 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189591 9.340266 2.017449 28 6 0 1.330598 9.824675 0.724676 29 6 0 0.366471 10.621249 0.122430 30 6 0 -0.777357 10.936643 0.850032 31 6 0 -0.915589 10.450049 2.140769 32 1 0 4.011450 11.675350 6.058967 33 1 0 0.873578 12.455471 3.441213 34 1 0 0.878918 7.970455 5.343521 35 1 0 -2.246652 8.942978 4.115816 36 1 0 -2.738710 7.101040 8.971628 37 1 0 -0.983899 6.867257 10.480751 38 1 0 0.701038 5.852583 11.966631 39 1 0 3.171240 4.953677 8.558861 40 1 0 1.460905 5.950213 7.064508 41 1 0 1.965243 8.729731 2.462912 42 1 0 0.512652 10.983700 -0.889366 43 1 0 -1.563616 11.555339 0.430265 44 1 0 -0.969568 11.061133 4.855774 45 1 0 -0.295175 10.072934 6.166293 46 1 0 -0.483380 6.483232 3.642205 47 1 0 -2.259502 6.476097 3.593538 48 1 0 -1.340533 7.402885 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878582 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629167 4.240705 4.790771 0.000000 5 N 5.404221 3.887236 5.496631 2.813314 0.000000 6 N 5.880661 5.185553 6.094934 3.050199 1.348895 7 N 7.594295 5.326676 5.334373 4.375103 2.190194 8 N 2.554237 5.227237 7.407093 2.741122 4.327971 9 N 9.347171 12.623646 13.060710 8.942832 10.043767 10 C 7.166381 5.842777 5.956370 3.969751 2.078860 11 C 6.565007 4.021487 5.004109 3.712093 1.346330 12 C 4.052344 3.010394 5.788334 2.423202 1.440328 13 C 4.016543 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901187 2.439844 3.830028 15 C 3.745355 3.807494 5.653682 2.938093 5.021351 16 C 1.737269 4.195222 7.175796 2.927355 4.236825 17 C 1.715935 6.290637 9.527330 4.953479 5.854208 18 C 2.542637 6.303955 8.767374 4.042032 5.266844 19 C 8.187102 11.508046 12.167960 7.909059 9.045458 20 C 3.981205 7.579404 9.442989 4.702162 5.955630 21 C 4.702655 8.660625 10.779941 6.014845 6.926550 22 C 6.077075 9.883163 11.561179 6.894393 7.827708 23 C 6.762002 10.152060 11.140785 6.697970 7.882052 24 C 6.290517 9.251558 9.851685 5.549023 7.041957 25 C 4.973159 7.936332 8.932674 4.418868 6.031341 26 C 5.250950 2.377754 3.626516 2.353828 2.971198 27 C 6.422944 3.628301 2.350528 2.641935 3.577591 28 C 7.600966 4.084810 1.343788 4.028588 4.582854 29 C 7.841913 3.621063 2.353818 4.940723 5.064342 30 C 6.917143 2.347579 3.612445 4.792433 4.653299 31 C 5.584528 1.357130 4.071725 3.680850 3.646240 32 H 7.950013 6.917076 6.590195 4.692646 3.120632 33 H 6.755076 3.411740 4.766450 4.193422 2.135012 34 H 4.103577 4.773862 5.744244 0.976776 3.184123 35 H 2.854102 2.261192 6.240960 3.359509 4.114246 36 H 2.453040 7.201802 10.606796 6.015204 6.773000 37 H 4.428905 8.665753 11.306498 6.516418 7.169615 38 H 6.780368 10.743925 12.600866 7.913685 8.667895 39 H 7.116238 9.698063 9.693773 5.743807 7.382722 40 H 4.909275 7.322516 7.941144 3.581923 5.557810 41 H 6.564033 4.515821 2.594784 2.241728 3.684064 42 H 8.880974 4.509914 2.595691 5.985037 6.027203 43 H 7.355694 2.558905 4.512865 5.762481 5.393347 44 H 4.124456 2.311248 6.104770 3.362980 2.074409 45 H 3.460558 3.835984 6.737297 2.730093 2.041768 46 H 4.225134 4.648974 5.544247 2.590450 5.127827 47 H 3.521562 4.385088 6.631422 3.926340 5.936539 48 H 4.645042 3.482843 4.929885 3.325332 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383823 6.348832 0.000000 9 N 9.029107 11.077051 7.618972 0.000000 10 C 1.321310 1.358097 5.657655 9.762123 0.000000 11 C 2.204519 1.319944 5.597115 11.187997 2.084516 12 C 2.424593 3.593499 3.340510 9.959593 3.461156 13 C 3.273222 4.333057 2.940470 9.943089 4.231075 14 C 4.589387 5.835223 2.469041 10.024013 5.680775 15 C 5.696765 6.822401 3.159794 10.332127 6.695201 16 C 4.677201 6.377213 1.303263 8.881317 5.934402 17 C 5.943371 7.970633 2.304699 7.761208 7.263682 18 C 5.150918 7.275415 1.375945 6.857772 6.449176 19 C 8.095815 10.207925 6.473312 1.162879 8.917755 20 C 5.511327 7.742279 2.454619 5.390908 6.720183 21 C 6.393226 8.655097 3.724013 4.831617 7.565433 22 C 7.106680 9.356608 4.867429 3.508648 8.162091 23 C 7.044815 9.230742 5.076137 2.592530 7.992454 24 C 6.250279 8.375636 4.238424 3.511323 7.190690 25 C 5.433367 7.592260 2.857609 4.834383 6.514211 26 C 3.988640 4.244572 4.400544 11.270061 4.569797 27 C 4.324949 4.252574 5.167486 11.428362 4.621468 28 C 5.398136 4.793346 6.522823 12.739971 5.448422 29 C 6.099676 5.293831 7.193016 13.832574 6.152256 30 C 5.866557 5.283106 6.667067 13.710863 6.112851 31 C 4.880962 4.781067 5.333737 12.494651 5.373830 32 H 2.099694 2.149602 6.274294 9.437157 1.081367 33 H 3.231972 2.148492 6.090123 12.139949 3.144864 34 H 3.182527 4.908110 1.902350 8.094362 4.277834 35 H 5.081586 6.101704 3.318345 10.928128 6.122464 36 H 6.804423 8.862800 3.348067 7.720366 8.114235 37 H 6.752532 8.984346 4.064763 5.637616 7.959226 38 H 7.925790 10.163842 5.828665 3.486416 8.952594 39 H 6.529227 8.520041 4.881248 3.491906 7.336582 40 H 5.057440 7.088034 2.508656 5.651563 6.104540 41 H 4.100118 4.290293 4.914601 10.616402 4.393605 42 H 7.039247 6.003041 8.269764 14.831894 6.964424 43 H 6.670861 5.986902 7.427306 14.625827 6.902126 44 H 3.257205 3.977301 4.061084 10.898574 4.124785 45 H 2.509431 4.196488 2.737841 9.140768 3.748453 46 H 5.573923 6.819368 2.963674 9.587269 6.547156 47 H 6.605474 7.829786 3.475015 10.541213 7.670730 48 H 6.033846 6.809995 4.161055 11.277616 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952255 2.506222 1.501652 2.481448 17 C 7.152559 4.730142 4.783373 3.914721 4.694307 18 C 6.595216 4.327882 4.230244 3.663203 4.348719 19 C 10.230353 8.882778 8.860132 8.893530 9.232947 20 C 7.284066 5.294503 5.230217 4.917837 5.467509 21 C 8.259693 6.318174 6.466209 6.131144 6.767431 22 C 9.124375 7.394777 7.527890 7.325639 7.875339 23 C 9.120627 7.595181 7.562615 7.517963 7.907169 24 C 8.244804 6.768552 6.539482 6.571778 6.834361 25 C 7.283732 5.577590 5.289803 5.211593 5.526837 26 C 3.187779 2.501881 1.520215 2.534914 3.003671 27 C 3.530553 3.554586 2.528351 3.632796 3.691467 28 C 4.168900 4.687581 3.803897 4.786315 4.704177 29 C 4.503644 5.044318 4.345678 5.136568 5.145630 30 C 4.233928 4.364591 3.844057 4.426538 4.674104 31 C 3.585344 3.091978 2.557174 3.118694 3.630329 32 H 3.128483 4.447563 5.156851 6.582597 7.538696 33 H 1.080761 2.852962 3.508399 4.808384 5.814936 34 H 4.295603 2.645912 1.921543 2.493250 3.074582 35 H 4.885646 2.750798 2.170793 1.093454 2.159325 36 H 8.073327 5.684204 5.842364 4.953422 5.699927 37 H 8.504885 6.461442 6.755457 6.299467 7.055879 38 H 9.957998 8.250086 8.488241 8.260476 8.862084 39 H 8.496072 7.238768 6.887883 7.048134 7.168460 40 H 6.745991 5.109857 4.582110 4.582229 4.738087 41 H 3.809762 3.794615 2.720035 3.876126 3.841091 42 H 5.328231 6.089082 5.429933 6.190918 6.118174 43 H 4.911564 5.047597 4.693958 5.099723 5.387775 44 H 2.743727 1.090947 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960956 4.205222 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093166 48 H 5.768577 4.234728 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429652 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481440 3.719218 1.402341 26 C 3.850660 6.217947 5.720222 10.217207 6.712439 27 C 4.871201 7.219543 6.525793 10.442680 7.322249 28 C 6.131965 8.520187 7.885136 11.776860 8.707321 29 C 6.577223 8.976020 8.528785 12.829395 9.503759 30 C 5.863391 8.196852 7.934522 12.654997 9.048683 31 C 4.511669 6.824611 6.573913 11.416463 7.715002 32 H 6.717554 7.858956 6.955251 8.688584 7.011043 33 H 5.681825 7.573848 7.147671 11.153003 7.986329 34 H 2.438420 4.158140 3.134366 7.031792 3.726186 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824672 2.748184 2.727459 4.585514 2.162159 38 H 6.863879 5.080325 4.649582 2.670627 3.409378 39 H 6.174066 5.881997 4.631239 2.673055 3.409293 40 H 3.762715 4.024650 2.679260 4.596060 2.151553 41 H 4.892628 7.118907 6.249187 9.674092 6.856978 42 H 7.645508 10.047782 9.609152 13.845688 10.576905 43 H 6.507027 8.756774 8.636387 13.551740 9.826343 44 H 3.372591 5.092157 4.961934 9.806334 6.069311 45 H 2.548816 3.861774 3.477725 8.049293 4.410264 46 H 2.756492 4.803655 4.175081 8.525103 5.056939 47 H 2.704897 4.535596 4.423417 9.433438 5.598565 48 H 3.435119 5.728407 5.400110 10.195713 6.506956 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973706 9.007534 8.961582 7.862386 6.660571 27 C 8.639118 9.535577 9.288872 8.078760 7.007706 28 C 10.025482 10.920452 10.649298 9.419012 8.374441 29 C 10.786249 11.782312 11.638442 10.462445 9.334685 30 C 10.268256 11.367141 11.386868 10.303478 9.083372 31 C 8.911370 10.036429 10.117922 9.085126 7.830581 32 H 7.761387 8.185138 7.909315 7.165256 6.686227 33 H 8.994867 9.944497 9.993481 9.095137 8.052711 34 H 5.046301 5.933748 5.780070 4.672044 3.486343 35 H 6.797126 8.063770 8.385361 7.525357 6.151712 36 H 2.940130 4.261126 5.278180 5.287459 4.288015 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190133 8.970343 8.591794 7.330655 6.363162 42 H 11.865136 12.848914 12.675957 11.480424 10.375959 43 H 10.999965 12.151711 12.254731 11.216870 9.963326 44 H 7.014817 8.169432 8.490489 7.730057 6.501713 45 H 5.329009 6.429447 6.741473 6.042648 4.859350 46 H 6.421423 7.399876 7.262359 6.094683 4.867614 47 H 6.813358 7.961420 8.092898 7.109023 5.797955 48 H 7.821814 8.914308 8.894366 7.769368 6.492904 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454298 6.250330 7.045528 7.114166 33 H 3.003857 3.439690 3.809138 3.825682 3.427337 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098643 36 H 7.272073 8.294955 9.591124 10.017101 9.193425 37 H 8.274144 9.081151 10.453910 11.100035 10.457213 38 H 9.982886 10.554091 11.939657 12.772517 12.313086 39 H 8.090905 8.121525 9.406861 10.543314 10.526791 40 H 5.850914 6.085958 7.431145 8.438532 8.276111 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887287 4.937919 4.012283 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330281 3.687995 4.792466 5.498567 5.264553 47 H 4.011965 4.752238 5.686138 6.010542 5.442430 48 H 2.666319 3.208603 3.972329 4.292073 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904168 4.871773 0.000000 35 H 2.818476 7.099685 4.746423 3.496033 0.000000 36 H 7.823060 8.658670 8.503178 5.196756 5.216681 37 H 9.077245 8.223348 9.177879 5.574789 6.812897 38 H 10.968033 8.931066 10.784742 6.955761 8.937265 39 H 9.386383 7.220548 9.367309 4.969316 8.062798 40 H 7.080923 6.347723 7.469378 2.716963 5.603339 41 H 3.370826 5.078902 4.003741 3.170885 4.529639 42 H 3.392104 7.810205 4.588059 6.932724 6.068785 43 H 2.137154 7.923260 3.976928 6.554193 4.568836 44 H 2.783450 5.160957 2.709677 3.634156 2.581678 45 H 4.090474 4.596333 3.803752 2.544772 3.047871 46 H 4.263420 7.280269 6.127754 2.638592 3.063296 47 H 4.439475 8.510900 6.752208 3.891687 2.521595 48 H 3.086878 7.768242 5.615346 3.736388 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326257 0.000000 38 H 4.728695 2.465038 0.000000 39 H 6.301512 4.961918 4.303815 0.000000 40 H 4.753764 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743683 10.009839 7.271424 5.399516 42 H 11.085377 12.184594 13.843428 11.519473 9.460407 43 H 9.704458 11.105245 13.066669 11.492384 9.196649 44 H 5.979335 7.016350 8.971299 8.255917 6.075131 45 H 4.761608 5.418972 7.242080 6.629269 4.570277 46 H 5.819875 6.867584 8.431882 6.314213 3.971966 47 H 5.435443 7.015260 8.902935 7.514330 5.115234 48 H 6.733482 8.114480 9.912029 8.024152 5.638463 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933768 4.492468 0.000000 45 H 4.541885 7.159917 6.058754 1.774487 0.000000 46 H 3.526081 6.463855 6.099979 4.760915 4.392312 47 H 4.919924 6.935398 6.024057 4.927447 4.838894 48 H 3.562826 5.198341 4.597866 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695039429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151270017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= -0.000000 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000004 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3419 1019. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 Conv=0.84D-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 -0.000000367 -0.000003269 -0.000002195 2 9 -0.000000362 -0.000001531 -0.000000950 3 9 0.000002526 0.000003083 0.000001533 4 8 0.000000743 0.000000786 0.000000428 5 7 -0.000002081 0.000000748 0.000001066 6 7 -0.000002414 0.000001447 0.000001617 7 7 -0.000002824 0.000002355 0.000002363 8 7 0.000000343 -0.000000964 -0.000000828 9 7 -0.000000243 0.000001635 0.000001252 10 6 -0.000002849 0.000002404 0.000002389 11 6 -0.000002430 0.000001344 0.000001559 12 6 -0.000001474 -0.000000375 0.000000121 13 6 0.000000152 -0.000000099 -0.000000143 14 6 0.000000884 -0.000001253 -0.000001172 15 6 0.000002534 -0.000001082 -0.000001399 16 6 0.000000529 -0.000001736 -0.000001273 17 6 -0.000000492 -0.000002816 -0.000001865 18 6 -0.000000122 -0.000001608 -0.000001098 19 6 -0.000000387 0.000001183 0.000000713 20 6 -0.000000168 -0.000000901 -0.000000617 21 6 -0.000001002 -0.000001450 -0.000000702 22 6 -0.000000966 -0.000000776 -0.000000276 23 6 -0.000000178 0.000000399 0.000000375 24 6 0.000000620 0.000000915 0.000000579 25 6 0.000000682 0.000000283 0.000000041 26 6 0.000000667 0.000000341 0.000000079 27 6 0.000001418 0.000001543 0.000000736 28 6 0.000001793 0.000001956 0.000000917 29 6 0.000001458 0.000001225 0.000000491 30 6 0.000000737 0.000000043 -0.000000148 31 6 0.000000386 -0.000000385 -0.000000360 32 1 -0.000003182 0.000003136 0.000003002 33 1 -0.000002238 0.000000938 0.000001224 34 1 0.000000591 0.000000534 0.000000229 35 1 0.000000473 -0.000001975 -0.000001507 36 1 -0.000000941 -0.000003516 -0.000002236 37 1 -0.000001674 -0.000002315 -0.000001192 38 1 -0.000001699 -0.000001134 -0.000000400 39 1 0.000001216 0.000001854 0.000000974 40 1 0.000001289 0.000000643 0.000000132 41 1 0.000001692 0.000002119 0.000001055 42 1 0.000001779 0.000001581 0.000000661 43 1 0.000000449 -0.000000564 -0.000000506 44 1 -0.000001874 -0.000001028 -0.000000263 45 1 -0.000001828 -0.000000706 -0.000000060 46 1 0.000002943 -0.000000317 -0.000000972 47 1 0.000002981 -0.000001892 -0.000002077 48 1 0.000002913 -0.000000801 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000023 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 DE= -2.27D-12 DEPred=-2.83D-11 R= 8.04D-02 Trust test= 8.04D-02 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00313 0.00341 0.00387 0.00853 Eigenvalues --- 0.00998 0.01179 0.01398 0.01622 0.01651 Eigenvalues --- 0.01809 0.01887 0.02043 0.02064 0.02120 Eigenvalues --- 0.02125 0.02142 0.02170 0.02180 0.02186 Eigenvalues --- 0.02190 0.02199 0.02213 0.02216 0.02218 Eigenvalues --- 0.02227 0.02243 0.02245 0.02295 0.02449 Eigenvalues --- 0.02465 0.02513 0.02634 0.03261 0.04322 Eigenvalues --- 0.04596 0.04864 0.04942 0.05452 0.05525 Eigenvalues --- 0.05646 0.05718 0.05894 0.06215 0.07078 Eigenvalues --- 0.07332 0.08282 0.08639 0.09326 0.12561 Eigenvalues --- 0.14755 0.15258 0.15660 0.15904 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16029 0.16050 0.16184 0.16404 0.18281 Eigenvalues --- 0.19156 0.19882 0.21192 0.22011 0.22143 Eigenvalues --- 0.22768 0.22975 0.23236 0.23532 0.23696 Eigenvalues --- 0.24143 0.24617 0.24901 0.24957 0.24996 Eigenvalues --- 0.25005 0.25219 0.25600 0.25902 0.26496 Eigenvalues --- 0.26692 0.27548 0.29146 0.30477 0.30592 Eigenvalues --- 0.31018 0.33054 0.33773 0.34429 0.34491 Eigenvalues --- 0.34609 0.34663 0.34758 0.34993 0.35295 Eigenvalues --- 0.35360 0.35385 0.35405 0.35428 0.35449 Eigenvalues --- 0.35646 0.35915 0.35933 0.36228 0.36709 Eigenvalues --- 0.40300 0.41134 0.41220 0.41809 0.42333 Eigenvalues --- 0.42930 0.43758 0.45371 0.46124 0.46464 Eigenvalues --- 0.46518 0.46876 0.46981 0.47225 0.47619 Eigenvalues --- 0.47679 0.47861 0.48475 0.50387 0.50648 Eigenvalues --- 0.52109 0.52589 0.54038 0.55689 0.58973 Eigenvalues --- 0.64419 0.66394 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.23952588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61004150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 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0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.302013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974788 6.693970 2 9 0 -2.038125 10.787590 2.824720 3 9 0 2.440938 9.512462 0.035163 4 8 0 1.047965 8.396766 4.481097 5 7 0 1.087952 11.138982 5.108307 6 7 0 2.083370 10.848627 5.971067 7 7 0 2.747618 12.428218 4.491598 8 7 0 -0.526358 7.362089 6.472250 9 7 0 3.815197 4.285628 11.925234 10 6 0 3.051668 11.648960 5.561522 11 6 0 1.503449 12.072346 4.231496 12 6 0 -0.148073 10.400035 5.135557 13 6 0 -0.088707 9.166191 4.191894 14 6 0 -1.387575 8.313196 4.362779 15 6 0 -1.368408 7.090122 3.438879 16 6 0 -1.515885 7.867165 5.790908 17 6 0 -2.201041 7.295004 8.054202 18 6 0 -0.886086 7.039120 7.760471 19 6 0 3.019302 4.756733 11.220323 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087288 6.431103 10.051186 22 6 0 0.859973 5.870670 10.893296 23 6 0 2.038730 5.334197 10.354924 24 6 0 2.256678 5.368018 8.970774 25 6 0 1.300305 5.927617 8.137035 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189586 9.340262 2.017446 28 6 0 1.330592 9.824672 0.724673 29 6 0 0.366468 10.621252 0.122431 30 6 0 -0.777357 10.936650 0.850037 31 6 0 -0.915589 10.450054 2.140772 32 1 0 4.011472 11.675316 6.058952 33 1 0 0.873590 12.455470 3.441218 34 1 0 0.878917 7.970453 5.343519 35 1 0 -2.246654 8.942989 4.115824 36 1 0 -2.738721 7.101012 8.971618 37 1 0 -0.983935 6.867195 10.480747 38 1 0 0.701007 5.852535 11.966628 39 1 0 3.171275 4.953755 8.558874 40 1 0 1.460936 5.950276 7.064518 41 1 0 1.965236 8.729722 2.462905 42 1 0 0.512647 10.983704 -0.889365 43 1 0 -1.563614 11.555351 0.430272 44 1 0 -0.969556 11.061136 4.855776 45 1 0 -0.295167 10.072932 6.166294 46 1 0 -0.483398 6.483234 3.642197 47 1 0 -2.259521 6.476109 3.593538 48 1 0 -1.340552 7.402896 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240705 4.790770 0.000000 5 N 5.404242 3.887237 5.496629 2.813315 0.000000 6 N 5.880682 5.185552 6.094928 3.050196 1.348895 7 N 7.594316 5.326676 5.334370 4.375104 2.190194 8 N 2.554237 5.227235 7.407094 2.741120 4.327963 9 N 9.347172 12.623639 13.060711 8.942830 10.043745 10 C 7.166402 5.842777 5.956363 3.969749 2.078860 11 C 6.565028 4.021488 5.004109 3.712096 1.346330 12 C 4.052365 3.010393 5.788332 2.423203 1.440328 13 C 4.016552 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901188 2.439844 3.830028 15 C 3.745343 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195222 7.175796 2.927355 4.236827 17 C 1.715935 6.290642 9.527333 4.953484 5.854224 18 C 2.542637 6.303956 8.767376 4.042035 5.266846 19 C 8.187103 11.508039 12.167961 7.909057 9.045439 20 C 3.981206 7.579402 9.442992 4.702163 5.955626 21 C 4.702655 8.660632 10.779954 6.014858 6.926569 22 C 6.077075 9.883167 11.561192 6.894403 7.827719 23 C 6.762003 10.152055 11.140787 6.697969 7.882036 24 C 6.290518 9.251545 9.851675 5.549009 7.041917 25 C 4.973161 7.936319 8.932664 4.418853 6.031303 26 C 5.250956 2.377754 3.626516 2.353828 2.971198 27 C 6.422948 3.628301 2.350528 2.641934 3.577590 28 C 7.600970 4.084809 1.343788 4.028587 4.582852 29 C 7.841918 3.621063 2.353818 4.940723 5.064340 30 C 6.917149 2.347579 3.612445 4.792432 4.653298 31 C 5.584535 1.357130 4.071725 3.680850 3.646240 32 H 7.950034 6.917076 6.590185 4.692642 3.120632 33 H 6.755095 3.411742 4.766454 4.193427 2.135012 34 H 4.103583 4.773861 5.744245 0.976776 3.184117 35 H 2.854103 2.261192 6.240962 3.359508 4.114245 36 H 2.453039 7.201809 10.606799 6.015210 6.773020 37 H 4.428905 8.665770 11.306521 6.516441 7.169658 38 H 6.780368 10.743934 12.600885 7.913702 8.667919 39 H 7.116240 9.698042 9.693753 5.743783 7.382661 40 H 4.909278 7.322495 7.941122 3.581889 5.557747 41 H 6.564036 4.515820 2.594784 2.241728 3.684062 42 H 8.880978 4.509914 2.595691 5.985037 6.027201 43 H 7.355700 2.558906 4.512865 5.762481 5.393346 44 H 4.124479 2.311246 6.104766 3.362981 2.074409 45 H 3.460581 3.835982 6.737296 2.730096 2.041769 46 H 4.225122 4.648970 5.544246 2.590450 5.127827 47 H 3.521541 4.385085 6.631425 3.926340 5.936539 48 H 4.645030 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383812 6.348824 0.000000 9 N 9.029080 11.077024 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762093 0.000000 11 C 2.204519 1.319944 5.597108 11.187974 2.084516 12 C 2.424593 3.593499 3.340504 9.959578 3.461156 13 C 3.273220 4.333058 2.940467 9.943084 4.231073 14 C 4.589385 5.835222 2.469042 10.024014 5.680773 15 C 5.696763 6.822401 3.159803 10.332142 6.695199 16 C 4.677201 6.377215 1.303263 8.881318 5.934402 17 C 5.943388 7.970650 2.304699 7.761209 7.263700 18 C 5.150920 7.275418 1.375945 6.857772 6.449178 19 C 8.095791 10.207901 6.473313 1.162879 8.917728 20 C 5.511321 7.742274 2.454619 5.390909 6.720177 21 C 6.393249 8.655120 3.724016 4.831616 7.565458 22 C 7.106693 9.356622 4.867431 3.508648 8.162106 23 C 7.044794 9.230723 5.076138 2.592529 7.992432 24 C 6.250228 8.375588 4.238422 3.511323 7.190635 25 C 5.433318 7.592216 2.857607 4.834383 6.514161 26 C 3.988637 4.244572 4.400542 11.270058 4.569794 27 C 4.324944 4.252572 5.167486 11.428361 4.621462 28 C 5.398131 4.793343 6.522824 12.739971 5.448416 29 C 6.099672 5.293829 7.193016 13.832571 6.152251 30 C 5.866555 5.283105 6.667066 13.710859 6.112848 31 C 4.880961 4.781067 5.333735 12.494646 5.373828 32 H 2.099694 2.149602 6.274284 9.437122 1.081367 33 H 3.231972 2.148492 6.090118 12.139929 3.144864 34 H 3.182517 4.908104 1.902351 8.094359 4.277825 35 H 5.081584 6.101703 3.318344 10.928126 6.122462 36 H 6.804446 8.862822 3.348067 7.720368 8.114258 37 H 6.752583 8.984396 4.064768 5.637615 7.959280 38 H 7.925820 10.163873 5.828668 3.486415 8.952627 39 H 6.529150 8.519966 4.881246 3.491907 7.336497 40 H 5.057361 7.087962 2.508651 5.651563 6.104459 41 H 4.100112 4.290291 4.914602 10.616403 4.393599 42 H 7.039243 6.003038 8.269764 14.831891 6.964419 43 H 6.670859 5.986901 7.427305 14.625821 6.902124 44 H 3.257206 3.977300 4.061079 10.898559 4.124785 45 H 2.509433 4.196489 2.737833 9.140753 3.748455 46 H 5.573921 6.819368 2.963686 9.587289 6.547154 47 H 6.605472 7.829786 3.475025 10.541231 7.670728 48 H 6.033844 6.809996 4.161062 11.277632 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506222 1.501652 2.481448 17 C 7.152575 4.730156 4.783379 3.914721 4.694300 18 C 6.595219 4.327884 4.230246 3.663204 4.348722 19 C 10.230333 8.882764 8.860128 8.893531 9.232961 20 C 7.284062 5.294500 5.230217 4.917838 5.467516 21 C 8.259713 6.318189 6.466220 6.131149 6.767434 22 C 9.124386 7.394786 7.527898 7.325643 7.875345 23 C 9.120611 7.595170 7.562612 7.517965 7.907182 24 C 8.244764 6.768523 6.539468 6.571778 6.834379 25 C 7.283694 5.577561 5.289788 5.211592 5.526854 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632797 3.691468 28 C 4.168900 4.687579 3.803897 4.786315 4.704178 29 C 4.503645 5.044316 4.345677 5.136569 5.145630 30 C 4.233929 4.364590 3.844057 4.426538 4.674102 31 C 3.585346 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508402 4.808386 5.814940 34 H 4.295599 2.645908 1.921543 2.493252 3.074590 35 H 4.885646 2.750797 2.170792 1.093455 2.159325 36 H 8.073347 5.684221 5.842371 4.953421 5.699919 37 H 8.504929 6.461476 6.755478 6.299474 7.055878 38 H 9.958024 8.250105 8.488255 8.260481 8.862088 39 H 8.496010 7.238725 6.887860 7.048132 7.168482 40 H 6.745930 5.109810 4.582082 4.582226 4.738111 41 H 3.809764 3.794614 2.720035 3.876127 3.841093 42 H 5.328231 6.089081 5.429933 6.190919 6.118174 43 H 4.911564 5.047596 4.693957 5.099723 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960957 4.205223 2.766984 2.164609 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217204 6.712439 27 C 4.871201 7.219547 6.525795 10.442679 7.322250 28 C 6.131966 8.520191 7.885139 11.776860 8.707322 29 C 6.577224 8.976024 8.528787 12.829393 9.503760 30 C 5.863392 8.196856 7.934523 12.654993 9.048683 31 C 4.511670 6.824616 6.573915 11.416458 7.715002 32 H 6.717555 7.858974 6.955253 8.688553 7.011036 33 H 5.681829 7.573862 7.147674 11.152986 7.986326 34 H 2.438422 4.158146 3.134369 7.031790 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118910 6.249190 9.674093 6.856980 42 H 7.645509 10.047786 9.609154 13.845686 10.576906 43 H 6.507028 8.756779 8.636388 13.551736 9.826343 44 H 3.372595 5.092173 4.961938 9.806321 6.069308 45 H 2.548819 3.861792 3.477729 8.049278 4.410260 46 H 2.756492 4.803650 4.175086 8.525122 5.056950 47 H 2.704896 4.535585 4.423418 9.433455 5.598573 48 H 3.435119 5.728401 5.400113 10.195728 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973717 9.007542 8.961580 7.862373 6.660558 27 C 8.639131 9.535587 9.288872 8.078748 7.007694 28 C 10.025494 10.920463 10.649299 9.419001 8.374430 29 C 10.786260 11.782322 11.638441 10.462434 9.334674 30 C 10.268266 11.367148 11.386865 10.303466 9.083361 31 C 8.911380 10.036436 10.117919 9.085114 7.830568 32 H 7.761413 8.185154 7.909291 7.165195 6.686172 33 H 8.994884 9.944508 9.993468 9.095102 8.052679 34 H 5.046313 5.933757 5.780068 4.672031 3.486328 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190147 8.970356 8.591796 7.330645 6.363150 42 H 11.865148 12.848924 12.675957 11.480414 10.375949 43 H 10.999974 12.151718 12.254728 11.216858 9.963314 44 H 7.014832 8.169440 8.490479 7.730031 6.501687 45 H 5.329025 6.429455 6.741461 6.042618 4.859319 46 H 6.421429 7.399886 7.262377 6.094707 4.867636 47 H 6.813356 7.961423 8.092914 7.109049 5.797980 48 H 7.821818 8.914315 8.894380 7.769385 6.492920 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250323 7.045522 7.114163 33 H 3.003862 3.439695 3.809143 3.825686 3.427341 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098644 36 H 7.272078 8.294959 9.591128 10.017105 9.193430 37 H 8.274165 9.081174 10.453932 11.100056 10.457233 38 H 9.982900 10.554108 11.939674 12.772533 12.313099 39 H 8.090883 8.121503 9.406841 10.543294 10.526771 40 H 5.850889 6.085933 7.431122 8.438510 8.276090 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687994 4.792465 5.498565 5.264550 47 H 4.011964 4.752239 5.686139 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985635 4.160224 0.000000 34 H 4.430154 4.904157 4.871771 0.000000 35 H 2.818476 7.099683 4.746424 3.496034 0.000000 36 H 7.823065 8.658694 8.503195 5.196762 5.216680 37 H 9.077264 8.223405 9.177918 5.574810 6.812902 38 H 10.968045 8.931103 10.784765 6.955775 8.937267 39 H 9.386362 7.220452 9.367256 4.969294 8.062793 40 H 7.080900 6.347636 7.469326 2.716928 5.603334 41 H 3.370826 5.078894 4.003746 3.170886 4.529640 42 H 3.392104 7.810198 4.588063 6.932725 6.068787 43 H 2.137154 7.923258 3.976931 6.554193 4.568837 44 H 2.783448 5.160958 2.709673 3.634153 2.581677 45 H 4.090473 4.596335 3.803751 2.544769 3.047868 46 H 4.263417 7.280266 6.127757 2.638601 3.063296 47 H 4.439473 8.510897 6.752210 3.891694 2.521596 48 H 3.086875 7.768240 5.615350 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743707 10.009858 7.271403 5.399489 42 H 11.085381 12.184615 13.843444 11.519453 9.460386 43 H 9.704463 11.105264 13.066681 11.492364 9.196630 44 H 5.979354 7.016384 8.971316 8.255878 6.075090 45 H 4.761629 5.419009 7.242099 6.629225 4.570229 46 H 5.819868 6.867585 8.431889 6.314243 3.971997 47 H 5.435428 7.015248 8.902932 7.514364 5.115271 48 H 6.733474 8.114481 9.912034 8.024173 5.638483 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492465 0.000000 45 H 4.541886 7.159915 6.058752 1.774487 0.000000 46 H 3.526081 6.463853 6.099975 4.760914 4.392314 47 H 4.919926 6.935399 6.024055 4.927446 4.838894 48 H 3.562830 5.198341 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695845661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152076344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 -0.000010 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000055 -0.000003267 -0.000002245 2 9 -0.000000412 -0.000001500 -0.000000969 3 9 0.000002460 0.000003111 0.000001571 4 8 0.000000709 0.000000925 0.000000375 5 7 -0.000002206 0.000000773 0.000001029 6 7 -0.000002316 0.000001387 0.000001675 7 7 -0.000003010 0.000002326 0.000002410 8 7 0.000000512 -0.000000963 -0.000000947 9 7 -0.000000246 0.000001636 0.000001249 10 6 -0.000002796 0.000002448 0.000002383 11 6 -0.000002267 0.000001371 0.000001421 12 6 -0.000001506 -0.000000337 0.000000122 13 6 0.000000275 -0.000000128 -0.000000082 14 6 0.000000885 -0.000001273 -0.000001051 15 6 0.000002501 -0.000001109 -0.000001412 16 6 0.000000036 -0.000001657 -0.000001413 17 6 -0.000000577 -0.000002812 -0.000001866 18 6 -0.000000235 -0.000001665 -0.000000869 19 6 -0.000000282 0.000001113 0.000000796 20 6 -0.000000152 -0.000000901 -0.000000612 21 6 -0.000001009 -0.000001406 -0.000000667 22 6 -0.000001036 -0.000000734 -0.000000262 23 6 -0.000000207 0.000000415 0.000000376 24 6 0.000000596 0.000000915 0.000000475 25 6 0.000000716 0.000000221 0.000000030 26 6 0.000000751 0.000000357 0.000000039 27 6 0.000001392 0.000001543 0.000000711 28 6 0.000001849 0.000001927 0.000000870 29 6 0.000001481 0.000001213 0.000000514 30 6 0.000000721 0.000000052 -0.000000185 31 6 0.000000393 -0.000000391 -0.000000368 32 1 -0.000003194 0.000003134 0.000003018 33 1 -0.000002225 0.000000907 0.000001249 34 1 0.000000559 0.000000487 0.000000263 35 1 0.000000505 -0.000002033 -0.000001507 36 1 -0.000000904 -0.000003524 -0.000002236 37 1 -0.000001664 -0.000002270 -0.000001201 38 1 -0.000001684 -0.000001115 -0.000000373 39 1 0.000001239 0.000001816 0.000000971 40 1 0.000001273 0.000000634 0.000000087 41 1 0.000001687 0.000002135 0.000001076 42 1 0.000001784 0.000001581 0.000000661 43 1 0.000000436 -0.000000560 -0.000000506 44 1 -0.000001858 -0.000001041 -0.000000223 45 1 -0.000001811 -0.000000735 -0.000000044 46 1 0.000002963 -0.000000324 -0.000000969 47 1 0.000003010 -0.000001880 -0.000002081 48 1 0.000002919 -0.000000801 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001490 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 0.000000037 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 DE= 4.09D-12 DEPred=-7.30D-12 R=-5.60D-01 Trust test=-5.60D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00267 0.00305 0.00336 0.00388 0.00848 Eigenvalues --- 0.01009 0.01186 0.01408 0.01601 0.01650 Eigenvalues --- 0.01807 0.01886 0.02039 0.02064 0.02123 Eigenvalues --- 0.02125 0.02146 0.02170 0.02173 0.02190 Eigenvalues --- 0.02191 0.02199 0.02214 0.02218 0.02219 Eigenvalues --- 0.02231 0.02242 0.02248 0.02295 0.02453 Eigenvalues --- 0.02468 0.02509 0.02643 0.03263 0.04353 Eigenvalues --- 0.04579 0.04880 0.04947 0.05446 0.05531 Eigenvalues --- 0.05651 0.05732 0.05899 0.06225 0.07173 Eigenvalues --- 0.07333 0.08279 0.08574 0.09329 0.12549 Eigenvalues --- 0.14744 0.15175 0.15632 0.15904 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16026 0.16048 0.16181 0.16392 0.18300 Eigenvalues --- 0.19176 0.19832 0.21240 0.22007 0.22136 Eigenvalues --- 0.22846 0.22982 0.23218 0.23535 0.23719 Eigenvalues --- 0.24154 0.24594 0.24896 0.24953 0.25002 Eigenvalues --- 0.25050 0.25220 0.25567 0.25898 0.26438 Eigenvalues --- 0.26648 0.27432 0.29157 0.30449 0.30645 Eigenvalues --- 0.31108 0.33048 0.33737 0.34426 0.34491 Eigenvalues --- 0.34598 0.34646 0.34730 0.34996 0.35295 Eigenvalues --- 0.35360 0.35385 0.35406 0.35428 0.35448 Eigenvalues --- 0.35647 0.35906 0.35933 0.36216 0.36729 Eigenvalues --- 0.40055 0.41099 0.41166 0.41802 0.42333 Eigenvalues --- 0.42935 0.43692 0.45372 0.46057 0.46430 Eigenvalues --- 0.46520 0.46857 0.46986 0.47222 0.47650 Eigenvalues --- 0.47719 0.47871 0.48466 0.50361 0.50684 Eigenvalues --- 0.52156 0.52571 0.54085 0.55677 0.58959 Eigenvalues --- 0.64483 0.66408 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.46359489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66605236D-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 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 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 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.095246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996076 7.974813 6.693978 2 9 0 -2.038128 10.787579 2.824711 3 9 0 2.440951 9.512467 0.035171 4 8 0 1.047970 8.396777 4.481106 5 7 0 1.087936 11.138995 5.108309 6 7 0 2.083351 10.848655 5.971077 7 7 0 2.747593 12.428245 4.491604 8 7 0 -0.526356 7.362081 6.472246 9 7 0 3.815186 4.285586 11.925221 10 6 0 3.051643 11.648996 5.561535 11 6 0 1.503430 12.072359 4.231495 12 6 0 -0.148084 10.400039 5.135557 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387569 8.313191 4.362777 15 6 0 -1.368390 7.090113 3.438881 16 6 0 -1.515882 7.867164 5.790906 17 6 0 -2.201030 7.295030 8.054210 18 6 0 -0.886080 7.039127 7.760471 19 6 0 3.019294 4.756700 11.220312 20 6 0 0.115070 6.461039 8.663559 21 6 0 -0.087264 6.431140 10.051188 22 6 0 0.859994 5.870697 10.893295 23 6 0 2.038726 5.334175 10.354916 24 6 0 2.256653 5.367959 8.970761 25 6 0 1.300284 5.927569 8.137026 26 6 0 0.048407 9.649376 2.757047 27 6 0 1.189594 9.340266 2.017451 28 6 0 1.330601 9.824673 0.724676 29 6 0 0.366473 10.621246 0.122430 30 6 0 -0.777355 10.936639 0.850031 31 6 0 -0.915588 10.450047 2.140768 32 1 0 4.011443 11.675364 6.058972 33 1 0 0.873573 12.455471 3.441211 34 1 0 0.878918 7.970455 5.343522 35 1 0 -2.246651 8.942977 4.115815 36 1 0 -2.738706 7.101050 8.971631 37 1 0 -0.983889 6.867271 10.480753 38 1 0 0.701046 5.852592 11.966631 39 1 0 3.171231 4.953658 8.558856 40 1 0 1.460898 5.950200 7.064506 41 1 0 1.965246 8.729732 2.462914 42 1 0 0.512654 10.983695 -0.889367 43 1 0 -1.563615 11.555335 0.430263 44 1 0 -0.969571 11.061132 4.855775 45 1 0 -0.295176 10.072934 6.166294 46 1 0 -0.483378 6.483231 3.642206 47 1 0 -2.259500 6.476096 3.593538 48 1 0 -1.340530 7.402884 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878579 0.000000 3 F 8.733003 5.428590 0.000000 4 O 4.629165 4.240705 4.790771 0.000000 5 N 5.404216 3.887234 5.496633 2.813315 0.000000 6 N 5.880657 5.185551 6.094937 3.050202 1.348895 7 N 7.594289 5.326672 5.334377 4.375106 2.190194 8 N 2.554236 5.227237 7.407091 2.741120 4.327972 9 N 9.347170 12.623647 13.060708 8.942831 10.043774 10 C 7.166376 5.842774 5.956374 3.969755 2.078860 11 C 6.565002 4.021484 5.004111 3.712095 1.346330 12 C 4.052339 3.010393 5.788335 2.423202 1.440328 13 C 4.016541 2.880683 4.878260 1.402738 2.473105 14 C 2.852419 2.985209 5.901186 2.439844 3.830028 15 C 3.745358 3.807494 5.653682 2.938095 5.021352 16 C 1.737268 4.195221 7.175795 2.927355 4.236825 17 C 1.715935 6.290635 9.527329 4.953476 5.854203 18 C 2.542637 6.303954 8.767372 4.042030 5.266842 19 C 8.187102 11.508046 12.167957 7.909057 9.045464 20 C 3.981205 7.579403 9.442987 4.702159 5.955631 21 C 4.702656 8.660623 10.779936 6.014840 6.926546 22 C 6.077076 9.883162 11.561175 6.894388 7.827706 23 C 6.762002 10.152060 11.140782 6.697968 7.882057 24 C 6.290516 9.251560 9.851684 5.549024 7.041967 25 C 4.973159 7.936333 8.932674 4.418869 6.031350 26 C 5.250948 2.377754 3.626516 2.353828 2.971198 27 C 6.422943 3.628301 2.350528 2.641935 3.577592 28 C 7.600965 4.084810 1.343788 4.028589 4.582856 29 C 7.841912 3.621063 2.353818 4.940724 5.064343 30 C 6.917141 2.347579 3.612445 4.792433 4.653299 31 C 5.584526 1.357131 4.071725 3.680850 3.646239 32 H 7.950008 6.917074 6.590200 4.692650 3.120632 33 H 6.755069 3.411735 4.766451 4.193422 2.135012 34 H 4.103575 4.773862 5.744244 0.976776 3.184126 35 H 2.854103 2.261192 6.240960 3.359509 4.114245 36 H 2.453040 7.201800 10.606794 6.015201 6.772994 37 H 4.428906 8.665749 11.306492 6.516411 7.169605 38 H 6.780369 10.743922 12.600861 7.913680 8.667890 39 H 7.116237 9.698065 9.693774 5.743810 7.382736 40 H 4.909273 7.322518 7.941146 3.581927 5.557823 41 H 6.564032 4.515820 2.594784 2.241729 3.684065 42 H 8.880972 4.509914 2.595690 5.985038 6.027203 43 H 7.355692 2.558905 4.512865 5.762481 5.393346 44 H 4.124448 2.311247 6.104772 3.362980 2.074409 45 H 3.460552 3.835984 6.737297 2.730092 2.041768 46 H 4.225137 4.648974 5.544247 2.590452 5.127829 47 H 3.521565 4.385087 6.631423 3.926341 5.936539 48 H 4.645044 3.482843 4.929885 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383826 6.348834 0.000000 9 N 9.029116 11.077062 7.618972 0.000000 10 C 1.321310 1.358097 5.657659 9.762135 0.000000 11 C 2.204519 1.319944 5.597116 11.188005 2.084516 12 C 2.424593 3.593499 3.340511 9.959597 3.461156 13 C 3.273224 4.333058 2.940469 9.943089 4.231077 14 C 4.589389 5.835223 2.469040 10.024012 5.680776 15 C 5.696768 6.822403 3.159793 10.332124 6.695205 16 C 4.677202 6.377214 1.303263 8.881317 5.934403 17 C 5.943366 7.970628 2.304699 7.761207 7.263678 18 C 5.150918 7.275415 1.375945 6.857771 6.449176 19 C 8.095824 10.207934 6.473312 1.162879 8.917765 20 C 5.511329 7.742281 2.454619 5.390908 6.720186 21 C 6.393223 8.655093 3.724013 4.831616 7.565430 22 C 7.106679 9.356607 4.867429 3.508647 8.162091 23 C 7.044821 9.230749 5.076137 2.592529 7.992462 24 C 6.250293 8.375649 4.238424 3.511323 7.190706 25 C 5.433379 7.592271 2.857609 4.834383 6.514225 26 C 3.988640 4.244573 4.400543 11.270061 4.569798 27 C 4.324951 4.252577 5.167485 11.428361 4.621471 28 C 5.398138 4.793349 6.522822 12.739970 5.448426 29 C 6.099677 5.293832 7.193015 13.832573 6.152258 30 C 5.866558 5.283105 6.667066 13.710863 6.112851 31 C 4.880962 4.781066 5.333736 12.494652 5.373830 32 H 2.099694 2.149602 6.274299 9.437172 1.081367 33 H 3.231972 2.148492 6.090123 12.139956 3.144864 34 H 3.182533 4.908115 1.902349 8.094361 4.277841 35 H 5.081586 6.101702 3.318345 10.928127 6.122464 36 H 6.804417 8.862793 3.348067 7.720364 8.114228 37 H 6.752522 8.984336 4.064763 5.637615 7.959216 38 H 7.925785 10.163837 5.828665 3.486415 8.952589 39 H 6.529247 8.520062 4.881249 3.491906 7.336605 40 H 5.057459 7.088051 2.508656 5.651563 6.104561 41 H 4.100121 4.290296 4.914600 10.616400 4.393610 42 H 7.039248 6.003043 8.269763 14.831892 6.964425 43 H 6.670861 5.986900 7.427304 14.625827 6.902125 44 H 3.257204 3.977301 4.061083 10.898577 4.124784 45 H 2.509430 4.196488 2.737841 9.140772 3.748453 46 H 5.573927 6.819372 2.963672 9.587264 6.547162 47 H 6.605476 7.829788 3.475013 10.541209 7.670733 48 H 6.033849 6.809997 4.161054 11.277613 6.882420 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805029 3.914520 2.552397 1.532929 0.000000 16 C 5.406632 2.952255 2.506221 1.501652 2.481448 17 C 7.152554 4.730137 4.783371 3.914722 4.694309 18 C 6.595214 4.327880 4.230242 3.663203 4.348720 19 C 10.230360 8.882781 8.860131 8.893529 9.232944 20 C 7.284067 5.294503 5.230216 4.917837 5.467508 21 C 8.259689 6.318170 6.466206 6.131144 6.767431 22 C 9.124373 7.394775 7.527887 7.325639 7.875339 23 C 9.120632 7.595183 7.562615 7.517962 7.907167 24 C 8.244814 6.768558 6.539484 6.571778 6.834358 25 C 7.283740 5.577595 5.289805 5.211593 5.526834 26 C 3.187778 2.501882 1.520215 2.534913 3.003671 27 C 3.530555 3.554587 2.528351 3.632795 3.691468 28 C 4.168902 4.687582 3.803897 4.786314 4.704177 29 C 4.503645 5.044318 4.345678 5.136567 5.145629 30 C 4.233927 4.364592 3.844057 4.426536 4.674102 31 C 3.585343 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156853 6.582599 7.538701 33 H 1.080761 2.852962 3.508398 4.808381 5.814935 34 H 4.295606 2.645914 1.921544 2.493249 3.074582 35 H 4.885644 2.750798 2.170792 1.093454 2.159325 36 H 8.073321 5.684198 5.842361 4.953422 5.699930 37 H 8.504876 6.461434 6.755451 6.299466 7.055881 38 H 9.957994 8.250082 8.488237 8.260475 8.862084 39 H 8.496088 7.238777 6.887887 7.048134 7.168455 40 H 6.746005 5.109865 4.582114 4.582229 4.738082 41 H 3.809764 3.794616 2.720035 3.876126 3.841093 42 H 5.328231 6.089084 5.429933 6.190917 6.118173 43 H 4.911562 5.047597 4.693957 5.099721 5.387774 44 H 2.743727 1.090946 2.192591 2.822933 4.235048 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033519 2.501027 3.717701 1.402621 22 C 5.972021 4.411236 3.772080 2.451634 2.423868 23 C 6.315176 5.207085 4.265265 1.429651 2.798385 24 C 5.530779 4.942126 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481440 3.719218 1.402341 26 C 3.850660 6.217945 5.720220 10.217206 6.712437 27 C 4.871200 7.219541 6.525791 10.442678 7.322247 28 C 6.131965 8.520186 7.885135 11.776858 8.707319 29 C 6.577222 8.976019 8.528783 12.829394 9.503758 30 C 5.863390 8.196850 7.934520 12.654996 9.048682 31 C 4.511668 6.824609 6.573912 11.416462 7.715001 32 H 6.717557 7.858952 6.955252 8.688596 7.011047 33 H 5.681824 7.573842 7.147669 11.153009 7.986329 34 H 2.438419 4.158137 3.134363 7.031791 3.726183 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940844 37 H 4.824672 2.748185 2.727459 4.585514 2.162159 38 H 6.863880 5.080326 4.649582 2.670627 3.409378 39 H 6.174066 5.881997 4.631239 2.673055 3.409293 40 H 3.762714 4.024649 2.679260 4.596060 2.151553 41 H 4.892628 7.118906 6.249186 9.674090 6.856976 42 H 7.645507 10.047780 9.609151 13.845686 10.576903 43 H 6.507026 8.756772 8.636385 13.551740 9.826342 44 H 3.372589 5.092151 4.961931 9.806337 6.069310 45 H 2.548815 3.861768 3.477723 8.049295 4.410263 46 H 2.756492 4.803658 4.175081 8.525099 5.056938 47 H 2.704897 4.535600 4.423417 9.433433 5.598564 48 H 3.435119 5.728409 5.400110 10.195710 6.506955 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386694 0.000000 26 C 7.973703 9.007531 8.961581 7.862387 6.660572 27 C 8.639115 9.535573 9.288870 8.078760 7.007707 28 C 10.025478 10.920449 10.649296 9.419012 8.374441 29 C 10.786245 11.782309 11.638441 10.462446 9.334685 30 C 10.268254 11.367138 11.386867 10.303478 9.083373 31 C 8.911368 10.036427 10.117922 9.085127 7.830581 32 H 7.761383 8.185137 7.909325 7.165275 6.686242 33 H 8.994863 9.944495 9.993485 9.095145 8.052718 34 H 5.046296 5.933744 5.780068 4.672045 3.486344 35 H 6.797126 8.063770 8.385361 7.525357 6.151713 36 H 2.940130 4.261127 5.278179 5.287458 4.288014 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190129 8.970339 8.591792 7.330656 6.363163 42 H 11.865133 12.848911 12.675956 11.480425 10.375960 43 H 10.999963 12.151709 12.254731 11.216870 9.963326 44 H 7.014813 8.169429 8.490491 7.730062 6.501717 45 H 5.329004 6.429444 6.741475 6.042653 4.859355 46 H 6.421423 7.399875 7.262356 6.094679 4.867610 47 H 6.813360 7.961420 8.092895 7.109018 5.797950 48 H 7.821814 8.914307 8.894364 7.769364 6.492901 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541930 5.454302 6.250334 7.045531 7.114167 33 H 3.003855 3.439690 3.809139 3.825682 3.427336 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007388 5.058866 4.098642 36 H 7.272071 8.294953 9.591123 10.017099 9.193423 37 H 8.274139 9.081146 10.453904 11.100030 10.457209 38 H 9.982882 10.554086 11.939653 12.772513 12.313083 39 H 8.090908 8.121527 9.406863 10.543316 10.526794 40 H 5.850917 6.085960 7.431147 8.438533 8.276113 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887289 4.937921 4.012285 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330282 3.687996 4.792466 5.498567 5.264552 47 H 4.011965 4.752238 5.686138 6.010540 5.442429 48 H 2.666320 3.208603 3.972329 4.292071 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985628 4.160225 0.000000 34 H 4.430154 4.904175 4.871775 0.000000 35 H 2.818475 7.099686 4.746420 3.496033 0.000000 36 H 7.823058 8.658663 8.503171 5.196753 5.216681 37 H 9.077241 8.223336 9.177870 5.574783 6.812896 38 H 10.968030 8.931061 10.784737 6.955756 8.937265 39 H 9.386386 7.220575 9.367322 4.969319 8.062799 40 H 7.080925 6.347746 7.469389 2.716968 5.603338 41 H 3.370825 5.078907 4.003742 3.170886 4.529639 42 H 3.392104 7.810207 4.588060 6.932725 6.068784 43 H 2.137154 7.923260 3.976926 6.554194 4.568834 44 H 2.783452 5.160956 2.709677 3.634157 2.581676 45 H 4.090475 4.596332 3.803752 2.544772 3.047871 46 H 4.263420 7.280276 6.127754 2.638592 3.063296 47 H 4.439474 8.510904 6.752205 3.891687 2.521595 48 H 3.086877 7.768247 5.615345 3.736388 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326259 0.000000 38 H 4.728696 2.465038 0.000000 39 H 6.301510 4.961918 4.303815 0.000000 40 H 4.753762 4.299854 4.961626 2.480206 0.000000 41 H 8.194093 8.743678 10.009834 7.271427 5.399519 42 H 11.085376 12.184589 13.843424 11.519475 9.460408 43 H 9.704456 11.105241 13.066666 11.492386 9.196651 44 H 5.979327 7.016342 8.971295 8.255925 6.075137 45 H 4.761601 5.418963 7.242075 6.629277 4.570286 46 H 5.819878 6.867585 8.431881 6.314208 3.971960 47 H 5.435448 7.015264 8.902936 7.514323 5.115226 48 H 6.733485 8.114481 9.912028 8.024148 5.638458 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933771 4.492469 0.000000 45 H 4.541885 7.159917 6.058754 1.774487 0.000000 46 H 3.526083 6.463854 6.099978 4.760915 4.392312 47 H 4.919926 6.935397 6.024055 4.927445 4.838893 48 H 3.562827 5.198340 4.597864 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738683 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695203063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151433621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 0.000012 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000358 -0.000003270 -0.000002117 2 9 -0.000000192 -0.000001593 -0.000001103 3 9 0.000002648 0.000003047 0.000001432 4 8 0.000000816 0.000000768 0.000000272 5 7 -0.000002020 0.000000850 0.000000922 6 7 -0.000002342 0.000001568 0.000001681 7 7 -0.000002713 0.000002476 0.000002347 8 7 0.000000375 -0.000001085 -0.000000692 9 7 -0.000000369 0.000001701 0.000001121 10 6 -0.000002961 0.000002183 0.000002388 11 6 -0.000002447 0.000001244 0.000001753 12 6 -0.000001533 -0.000000668 0.000000049 13 6 0.000000356 0.000000250 -0.000000198 14 6 0.000000627 -0.000001759 -0.000001083 15 6 0.000002635 -0.000000838 -0.000001238 16 6 0.000000563 -0.000001596 -0.000001240 17 6 -0.000000636 -0.000002778 -0.000002035 18 6 -0.000000035 -0.000001573 -0.000001096 19 6 -0.000000109 0.000001065 0.000000990 20 6 -0.000000090 -0.000000953 -0.000000618 21 6 -0.000001028 -0.000001379 -0.000000791 22 6 -0.000000896 -0.000000836 -0.000000312 23 6 -0.000000329 0.000000455 0.000000278 24 6 0.000000679 0.000000920 0.000000652 25 6 0.000000515 0.000000315 -0.000000008 26 6 0.000000535 0.000000324 0.000000142 27 6 0.000001570 0.000001520 0.000000654 28 6 0.000001650 0.000001977 0.000001126 29 6 0.000001485 0.000001246 0.000000410 30 6 0.000000770 0.000000022 -0.000000098 31 6 0.000000123 -0.000000269 -0.000000176 32 1 -0.000003159 0.000003163 0.000002964 33 1 -0.000002276 0.000000956 0.000001164 34 1 0.000000535 0.000000541 0.000000269 35 1 0.000000442 -0.000001898 -0.000001544 36 1 -0.000000948 -0.000003530 -0.000002250 37 1 -0.000001682 -0.000002336 -0.000001191 38 1 -0.000001718 -0.000001142 -0.000000368 39 1 0.000001231 0.000001855 0.000000951 40 1 0.000001324 0.000000650 0.000000145 41 1 0.000001682 0.000002091 0.000001058 42 1 0.000001755 0.000001586 0.000000671 43 1 0.000000466 -0.000000569 -0.000000538 44 1 -0.000001925 -0.000000972 -0.000000299 45 1 -0.000001816 -0.000000651 0.000000000 46 1 0.000002932 -0.000000323 -0.000000984 47 1 0.000002965 -0.000001928 -0.000002107 48 1 0.000002905 -0.000000825 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001494 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 0.000000059 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 DE= 3.32D-11 DEPred=-1.10D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00322 0.00349 0.00385 0.00855 Eigenvalues --- 0.00998 0.01175 0.01405 0.01625 0.01651 Eigenvalues --- 0.01811 0.01888 0.02044 0.02065 0.02120 Eigenvalues --- 0.02125 0.02143 0.02170 0.02182 0.02185 Eigenvalues --- 0.02190 0.02199 0.02215 0.02215 0.02218 Eigenvalues --- 0.02228 0.02243 0.02245 0.02297 0.02449 Eigenvalues --- 0.02466 0.02505 0.02642 0.03262 0.04312 Eigenvalues --- 0.04597 0.04870 0.04925 0.05449 0.05517 Eigenvalues --- 0.05644 0.05724 0.05892 0.06220 0.07039 Eigenvalues --- 0.07342 0.08282 0.08648 0.09326 0.12571 Eigenvalues --- 0.14793 0.15230 0.15633 0.15902 0.15984 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16026 0.16048 0.16194 0.16429 0.18318 Eigenvalues --- 0.19152 0.19911 0.21201 0.22008 0.22138 Eigenvalues --- 0.22745 0.22971 0.23231 0.23532 0.23718 Eigenvalues --- 0.24151 0.24623 0.24891 0.24952 0.25001 Eigenvalues --- 0.25025 0.25188 0.25559 0.25898 0.26518 Eigenvalues --- 0.26604 0.27507 0.29152 0.30450 0.30603 Eigenvalues --- 0.31073 0.33080 0.33723 0.34427 0.34487 Eigenvalues --- 0.34592 0.34656 0.34719 0.34995 0.35293 Eigenvalues --- 0.35360 0.35385 0.35405 0.35429 0.35442 Eigenvalues --- 0.35646 0.35913 0.35934 0.36204 0.36751 Eigenvalues --- 0.40164 0.41049 0.41172 0.41822 0.42338 Eigenvalues --- 0.42938 0.43670 0.45372 0.46051 0.46443 Eigenvalues --- 0.46521 0.46863 0.46981 0.47234 0.47610 Eigenvalues --- 0.47699 0.47872 0.48478 0.50263 0.50625 Eigenvalues --- 0.52157 0.52589 0.54027 0.55705 0.58952 Eigenvalues --- 0.64446 0.66403 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.70594762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62366888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.945784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974782 6.693969 2 9 0 -2.038124 10.787593 2.824721 3 9 0 2.440936 9.512460 0.035161 4 8 0 1.047963 8.396763 4.481095 5 7 0 1.087956 11.138979 5.108307 6 7 0 2.083375 10.848620 5.971065 7 7 0 2.747623 12.428213 4.491597 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815200 4.285638 11.925237 10 6 0 3.051673 11.648952 5.561519 11 6 0 1.503453 12.072344 4.231497 12 6 0 -0.148071 10.400034 5.135558 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368413 7.090124 3.438879 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201044 7.294998 8.054200 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019304 4.756740 11.220325 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087294 6.431094 10.051185 22 6 0 0.859968 5.870663 10.893296 23 6 0 2.038731 5.334202 10.354925 24 6 0 2.256684 5.368032 8.970776 25 6 0 1.300310 5.927629 8.137038 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017445 28 6 0 1.330591 9.824671 0.724672 29 6 0 0.366467 10.621253 0.122431 30 6 0 -0.777357 10.936652 0.850037 31 6 0 -0.915589 10.450056 2.140773 32 1 0 4.011478 11.675306 6.058947 33 1 0 0.873593 12.455470 3.441221 34 1 0 0.878916 7.970451 5.343518 35 1 0 -2.246655 8.942991 4.115826 36 1 0 -2.738725 7.101004 8.971615 37 1 0 -0.983945 6.867177 10.480746 38 1 0 0.700998 5.852521 11.966628 39 1 0 3.171286 4.953778 8.558877 40 1 0 1.460945 5.950295 7.064521 41 1 0 1.965234 8.729719 2.462903 42 1 0 0.512647 10.983706 -0.889364 43 1 0 -1.563613 11.555355 0.430274 44 1 0 -0.969552 11.061136 4.855778 45 1 0 -0.295164 10.072930 6.166294 46 1 0 -0.483404 6.483234 3.642195 47 1 0 -2.259526 6.476112 3.593538 48 1 0 -1.340558 7.402899 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878594 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790770 0.000000 5 N 5.404248 3.887238 5.496628 2.813315 0.000000 6 N 5.880689 5.185553 6.094926 3.050195 1.348895 7 N 7.594322 5.326677 5.334369 4.375104 2.190194 8 N 2.554237 5.227234 7.407094 2.741120 4.327961 9 N 9.347172 12.623637 13.060711 8.942830 10.043738 10 C 7.166408 5.842777 5.956361 3.969748 2.078860 11 C 6.565034 4.021489 5.004109 3.712097 1.346330 12 C 4.052370 3.010394 5.788332 2.423203 1.440328 13 C 4.016554 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901188 2.439843 3.830028 15 C 3.745339 3.807490 5.653684 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927355 4.236828 17 C 1.715935 6.290645 9.527334 4.953485 5.854229 18 C 2.542637 6.303957 8.767377 4.042036 5.266847 19 C 8.187103 11.508038 12.167961 7.909057 9.045432 20 C 3.981206 7.579402 9.442993 4.702164 5.955624 21 C 4.702655 8.660635 10.779958 6.014862 6.926575 22 C 6.077075 9.883169 11.561195 6.894407 7.827722 23 C 6.762003 10.152054 11.140787 6.697969 7.882031 24 C 6.290519 9.251541 9.851672 5.549005 7.041905 25 C 4.973162 7.936315 8.932661 4.418848 6.031291 26 C 5.250958 2.377754 3.626516 2.353828 2.971198 27 C 6.422949 3.628301 2.350528 2.641934 3.577589 28 C 7.600971 4.084809 1.343788 4.028587 4.582852 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917151 2.347579 3.612445 4.792432 4.653299 31 C 5.584537 1.357130 4.071725 3.680850 3.646240 32 H 7.950040 6.917076 6.590182 4.692641 3.120632 33 H 6.755100 3.411742 4.766457 4.193428 2.135012 34 H 4.103585 4.773861 5.744244 0.976776 3.184115 35 H 2.854103 2.261192 6.240963 3.359508 4.114245 36 H 2.453039 7.201811 10.606800 6.015212 6.773026 37 H 4.428905 8.665776 11.306528 6.516448 7.169670 38 H 6.780367 10.743937 12.600890 7.913707 8.667926 39 H 7.116240 9.698036 9.693747 5.743775 7.382643 40 H 4.909279 7.322489 7.941115 3.581878 5.557728 41 H 6.564037 4.515821 2.594784 2.241728 3.684062 42 H 8.880979 4.509914 2.595691 5.985037 6.027201 43 H 7.355703 2.558905 4.512865 5.762481 5.393346 44 H 4.124486 2.311247 6.104766 3.362981 2.074409 45 H 3.460588 3.835983 6.737296 2.730096 2.041769 46 H 4.225119 4.648970 5.544246 2.590450 5.127828 47 H 3.521535 4.385084 6.631425 3.926340 5.936538 48 H 4.645027 3.482837 4.929889 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383809 6.348822 0.000000 9 N 9.029071 11.077015 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762084 0.000000 11 C 2.204519 1.319944 5.597107 11.187967 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273220 4.333058 2.940467 9.943083 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680772 15 C 5.696762 6.822402 3.159805 10.332147 6.695198 16 C 4.677202 6.377216 1.303263 8.881318 5.934403 17 C 5.943394 7.970655 2.304699 7.761210 7.263705 18 C 5.150921 7.275419 1.375945 6.857772 6.449179 19 C 8.095783 10.207894 6.473313 1.162879 8.917719 20 C 5.511318 7.742273 2.454619 5.390909 6.720175 21 C 6.393256 8.655126 3.724017 4.831616 7.565465 22 C 7.106697 9.356626 4.867432 3.508647 8.162110 23 C 7.044788 9.230717 5.076138 2.592529 7.992426 24 C 6.250212 8.375573 4.238422 3.511323 7.190619 25 C 5.433303 7.592203 2.857606 4.834383 6.514146 26 C 3.988636 4.244572 4.400542 11.270057 4.569793 27 C 4.324942 4.252571 5.167486 11.428360 4.621461 28 C 5.398129 4.793343 6.522824 12.739970 5.448414 29 C 6.099671 5.293828 7.193017 13.832570 6.152250 30 C 5.866554 5.283104 6.667067 13.710858 6.112848 31 C 4.880960 4.781067 5.333735 12.494645 5.373828 32 H 2.099694 2.149602 6.274281 9.437111 1.081367 33 H 3.231972 2.148492 6.090117 12.139923 3.144864 34 H 3.182514 4.908103 1.902350 8.094359 4.277823 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804453 8.862828 3.348067 7.720369 8.114265 37 H 6.752597 8.984410 4.064770 5.637614 7.959295 38 H 7.925828 10.163882 5.828669 3.486415 8.952637 39 H 6.529126 8.519944 4.881245 3.491907 7.336472 40 H 5.057337 7.087941 2.508650 5.651563 6.104435 41 H 4.100110 4.290290 4.914602 10.616403 4.393597 42 H 7.039241 6.003038 8.269765 14.831891 6.964417 43 H 6.670859 5.986901 7.427305 14.625820 6.902124 44 H 3.257206 3.977300 4.061077 10.898554 4.124785 45 H 2.509433 4.196489 2.737830 9.140747 3.748455 46 H 5.573920 6.819369 2.963689 9.587295 6.547154 47 H 6.605471 7.829786 3.475027 10.541237 7.670728 48 H 6.033843 6.809996 4.161065 11.277637 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952259 2.506223 1.501652 2.481448 17 C 7.152579 4.730160 4.783381 3.914721 4.694299 18 C 6.595219 4.327885 4.230247 3.663205 4.348723 19 C 10.230327 8.882760 8.860126 8.893532 9.232965 20 C 7.284060 5.294499 5.230217 4.917839 5.467519 21 C 8.259718 6.318193 6.466224 6.131150 6.767435 22 C 9.124390 7.394788 7.527900 7.325644 7.875348 23 C 9.120606 7.595166 7.562611 7.517965 7.907186 24 C 8.244751 6.768514 6.539464 6.571778 6.834385 25 C 7.283683 5.577553 5.289784 5.211592 5.526859 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632797 3.691469 28 C 4.168901 4.687579 3.803897 4.786315 4.704178 29 C 4.503645 5.044316 4.345678 5.136569 5.145630 30 C 4.233929 4.364590 3.844057 4.426538 4.674102 31 C 3.585346 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447562 5.156848 6.582594 7.538692 33 H 1.080761 2.852962 3.508404 4.808387 5.814941 34 H 4.295598 2.645907 1.921542 2.493253 3.074592 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073352 5.684226 5.842373 4.953421 5.699917 37 H 8.504942 6.461486 6.755485 6.299476 7.055878 38 H 9.958031 8.250110 8.488259 8.260483 8.862089 39 H 8.495992 7.238712 6.887853 7.048132 7.168488 40 H 6.745912 5.109796 4.582073 4.582225 4.738118 41 H 3.809765 3.794614 2.720035 3.876127 3.841094 42 H 5.328231 6.089081 5.429933 6.190919 6.118174 43 H 4.911565 5.047596 4.693957 5.099723 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720225 10.217203 6.712440 27 C 4.871202 7.219548 6.525796 10.442679 7.322251 28 C 6.131966 8.520192 7.885140 11.776859 8.707323 29 C 6.577225 8.976026 8.528788 12.829392 9.503761 30 C 5.863393 8.196858 7.934524 12.654992 9.048683 31 C 4.511670 6.824617 6.573916 11.416457 7.715002 32 H 6.717555 7.858979 6.955254 8.688543 7.011034 33 H 5.681830 7.573865 7.147675 11.152980 7.986325 34 H 2.438422 4.158147 3.134370 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611140 2.940846 37 H 4.824678 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679262 4.596059 2.151553 41 H 4.892629 7.118912 6.249191 9.674093 6.856981 42 H 7.645509 10.047787 9.609155 13.845685 10.576907 43 H 6.507029 8.756780 8.636389 13.551734 9.826343 44 H 3.372596 5.092177 4.961938 9.806316 6.069307 45 H 2.548819 3.861796 3.477729 8.049273 4.410258 46 H 2.756492 4.803649 4.175088 8.525128 5.056954 47 H 2.704896 4.535581 4.423419 9.433460 5.598576 48 H 3.435119 5.728400 5.400114 10.195732 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961579 7.862370 6.660554 27 C 8.639135 9.535590 9.288872 8.078745 7.007691 28 C 10.025498 10.920466 10.649298 9.418998 8.374426 29 C 10.786264 11.782324 11.638441 10.462431 9.334671 30 C 10.268269 11.367151 11.386865 10.303462 9.083357 31 C 8.911383 10.036438 10.117918 9.085110 7.830565 32 H 7.761421 8.185158 7.909283 7.165176 6.686156 33 H 8.994889 9.944510 9.993463 9.095092 8.052669 34 H 5.046317 5.933760 5.780068 4.672027 3.486323 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940125 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190151 8.970359 8.591796 7.330641 6.363147 42 H 11.865151 12.848927 12.675956 11.480411 10.375946 43 H 10.999977 12.151720 12.254727 11.216854 9.963311 44 H 7.014836 8.169441 8.490475 7.730022 6.501679 45 H 5.329029 6.429457 6.741457 6.042608 4.859309 46 H 6.421431 7.399889 7.262382 6.094714 4.867643 47 H 6.813356 7.961424 8.092918 7.109057 5.797987 48 H 7.821820 8.914318 8.894384 7.769390 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454289 6.250320 7.045520 7.114162 33 H 3.003864 3.439698 3.809145 3.825689 3.427343 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058870 4.098645 36 H 7.272080 8.294961 9.591130 10.017107 9.193432 37 H 8.274171 9.081181 10.453939 11.100062 10.457239 38 H 9.982905 10.554112 11.939679 12.772537 12.313103 39 H 8.090877 8.121497 9.406835 10.543287 10.526765 40 H 5.850882 6.085925 7.431115 8.438504 8.276084 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330279 3.687994 4.792465 5.498565 5.264549 47 H 4.011964 4.752240 5.686140 6.010542 5.442429 48 H 2.666319 3.208606 3.972332 4.292073 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985636 4.160224 0.000000 34 H 4.430154 4.904155 4.871771 0.000000 35 H 2.818477 7.099682 4.746424 3.496034 0.000000 36 H 7.823067 8.658701 8.503200 5.196764 5.216679 37 H 9.077271 8.223422 9.177929 5.574817 6.812903 38 H 10.968049 8.931114 10.784771 6.955780 8.937268 39 H 9.386356 7.220423 9.367240 4.969287 8.062792 40 H 7.080894 6.347610 7.469310 2.716918 5.603332 41 H 3.370826 5.078891 4.003749 3.170886 4.529641 42 H 3.392104 7.810196 4.588065 6.932725 6.068788 43 H 2.137154 7.923257 3.976932 6.554193 4.568838 44 H 2.783448 5.160958 2.709672 3.634152 2.581677 45 H 4.090474 4.596335 3.803750 2.544768 3.047868 46 H 4.263417 7.280265 6.127759 2.638604 3.063296 47 H 4.439473 8.510896 6.752211 3.891696 2.521595 48 H 3.086874 7.768239 5.615351 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743714 10.009863 7.271396 5.399481 42 H 11.085383 12.184622 13.843448 11.519447 9.460380 43 H 9.704465 11.105270 13.066684 11.492358 9.196624 44 H 5.979359 7.016393 8.971321 8.255865 6.075077 45 H 4.761634 5.419019 7.242103 6.629212 4.570214 46 H 5.819866 6.867586 8.431891 6.314251 3.972007 47 H 5.435424 7.015245 8.902932 7.514374 5.115282 48 H 6.733472 8.114481 9.912036 8.024180 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492466 0.000000 45 H 4.541885 7.159915 6.058752 1.774487 0.000000 46 H 3.526082 6.463852 6.099975 4.760915 4.392315 47 H 4.919927 6.935399 6.024055 4.927446 4.838894 48 H 3.562831 5.198341 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695720251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151950986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3100 736. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000304 -0.000003156 -0.000002346 2 9 -0.000000419 -0.000001512 -0.000000947 3 9 0.000002466 0.000003115 0.000001552 4 8 0.000000641 0.000000885 0.000000503 5 7 -0.000002171 0.000000851 0.000001003 6 7 -0.000002277 0.000001473 0.000001626 7 7 -0.000003060 0.000002445 0.000002371 8 7 0.000000204 -0.000001013 -0.000000527 9 7 -0.000000181 0.000001595 0.000001297 10 6 -0.000002777 0.000002250 0.000002526 11 6 -0.000002349 0.000001281 0.000001393 12 6 -0.000001558 -0.000000447 0.000000125 13 6 0.000000397 0.000000017 -0.000000135 14 6 0.000000822 -0.000001371 -0.000001038 15 6 0.000002560 -0.000001073 -0.000001384 16 6 0.000000333 -0.000001741 -0.000001350 17 6 -0.000000284 -0.000002909 -0.000001759 18 6 0.000000115 -0.000001659 -0.000001257 19 6 -0.000000132 0.000001023 0.000000956 20 6 -0.000000140 -0.000000916 -0.000000688 21 6 -0.000001030 -0.000001347 -0.000001013 22 6 -0.000001213 -0.000000637 -0.000000158 23 6 -0.000000233 0.000000433 0.000000289 24 6 0.000000508 0.000000981 0.000000142 25 6 0.000000432 0.000000324 0.000000119 26 6 0.000000741 0.000000330 0.000000008 27 6 0.000001364 0.000001562 0.000000721 28 6 0.000001843 0.000001894 0.000000956 29 6 0.000001499 0.000001221 0.000000467 30 6 0.000000712 0.000000053 -0.000000162 31 6 0.000000469 -0.000000438 -0.000000316 32 1 -0.000003163 0.000003166 0.000003014 33 1 -0.000002196 0.000000894 0.000001256 34 1 0.000000593 0.000000515 0.000000176 35 1 0.000000467 -0.000001989 -0.000001532 36 1 -0.000000954 -0.000003531 -0.000002202 37 1 -0.000001647 -0.000002267 -0.000001166 38 1 -0.000001659 -0.000001128 -0.000000289 39 1 0.000001274 0.000001778 0.000001009 40 1 0.000001287 0.000000604 0.000000235 41 1 0.000001653 0.000002163 0.000001058 42 1 0.000001780 0.000001585 0.000000654 43 1 0.000000422 -0.000000552 -0.000000522 44 1 -0.000001865 -0.000001022 -0.000000227 45 1 -0.000001802 -0.000000703 -0.000000074 46 1 0.000002920 -0.000000301 -0.000000986 47 1 0.000002997 -0.000001904 -0.000002092 48 1 0.000002917 -0.000000823 -0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003531 RMS 0.000001491 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 0.000000068 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 DE= -2.27D-12 DEPred=-1.95D-11 R= 1.17D-01 Trust test= 1.17D-01 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00269 0.00299 0.00335 0.00392 0.00843 Eigenvalues --- 0.01013 0.01189 0.01420 0.01591 0.01650 Eigenvalues --- 0.01806 0.01887 0.02037 0.02064 0.02124 Eigenvalues --- 0.02125 0.02148 0.02169 0.02172 0.02190 Eigenvalues --- 0.02192 0.02200 0.02214 0.02218 0.02222 Eigenvalues --- 0.02236 0.02242 0.02256 0.02296 0.02456 Eigenvalues --- 0.02475 0.02506 0.02652 0.03264 0.04370 Eigenvalues --- 0.04566 0.04885 0.04956 0.05441 0.05533 Eigenvalues --- 0.05652 0.05744 0.05896 0.06222 0.07226 Eigenvalues --- 0.07346 0.08279 0.08554 0.09324 0.12548 Eigenvalues --- 0.14656 0.15122 0.15670 0.15908 0.15988 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16017 Eigenvalues --- 0.16027 0.16053 0.16188 0.16402 0.18275 Eigenvalues --- 0.19177 0.19837 0.21306 0.21993 0.22080 Eigenvalues --- 0.22830 0.22977 0.23234 0.23521 0.23641 Eigenvalues --- 0.24029 0.24600 0.24895 0.24958 0.24978 Eigenvalues --- 0.25009 0.25234 0.25591 0.25904 0.26494 Eigenvalues --- 0.26678 0.27306 0.29148 0.30476 0.30554 Eigenvalues --- 0.31089 0.32993 0.33766 0.34425 0.34491 Eigenvalues --- 0.34593 0.34640 0.34715 0.34996 0.35293 Eigenvalues --- 0.35361 0.35385 0.35419 0.35428 0.35443 Eigenvalues --- 0.35648 0.35902 0.35936 0.36204 0.36761 Eigenvalues --- 0.40134 0.41120 0.41141 0.41988 0.42350 Eigenvalues --- 0.42950 0.43774 0.45376 0.46039 0.46425 Eigenvalues --- 0.46523 0.46850 0.46997 0.47242 0.47587 Eigenvalues --- 0.47715 0.47863 0.48518 0.50534 0.50653 Eigenvalues --- 0.52046 0.52575 0.54107 0.55693 0.58976 Eigenvalues --- 0.64421 0.66480 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.62409549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69437172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54420 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85584 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86221 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90090 A26 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00002 0.00002 1.24105 D6 -0.87300 0.00000 0.00000 0.00002 0.00002 -0.87298 D7 -2.97822 -0.00000 0.00000 0.00002 0.00002 -2.97820 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00001 0.00001 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.248484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996071 7.974821 6.693979 2 9 0 -2.038128 10.787576 2.824710 3 9 0 2.440953 9.512467 0.035172 4 8 0 1.047973 8.396783 4.481110 5 7 0 1.087929 11.139002 5.108311 6 7 0 2.083341 10.848669 5.971086 7 7 0 2.747583 12.428255 4.491609 8 7 0 -0.526353 7.362078 6.472244 9 7 0 3.815179 4.285567 11.925217 10 6 0 3.051631 11.649013 5.561545 11 6 0 1.503423 12.072363 4.231495 12 6 0 -0.148088 10.400041 5.135558 13 6 0 -0.088705 9.166194 4.191896 14 6 0 -1.387565 8.313190 4.362775 15 6 0 -1.368382 7.090111 3.438881 16 6 0 -1.515879 7.867163 5.790905 17 6 0 -2.201024 7.295039 8.054212 18 6 0 -0.886076 7.039129 7.760470 19 6 0 3.019290 4.756685 11.220308 20 6 0 0.115073 6.461039 8.663557 21 6 0 -0.087252 6.431159 10.051187 22 6 0 0.860003 5.870712 10.893295 23 6 0 2.038724 5.334166 10.354913 24 6 0 2.256642 5.367932 8.970756 25 6 0 1.300276 5.927547 8.137022 26 6 0 0.048410 9.649377 2.757048 27 6 0 1.189596 9.340267 2.017452 28 6 0 1.330603 9.824671 0.724676 29 6 0 0.366473 10.621241 0.122428 30 6 0 -0.777356 10.936634 0.850029 31 6 0 -0.915587 10.450044 2.140766 32 1 0 4.011429 11.675387 6.058987 33 1 0 0.873569 12.455470 3.441207 34 1 0 0.878919 7.970456 5.343524 35 1 0 -2.246648 8.942973 4.115812 36 1 0 -2.738697 7.101062 8.971635 37 1 0 -0.983868 6.867309 10.480754 38 1 0 0.701063 5.852621 11.966632 39 1 0 3.171212 4.953613 8.558850 40 1 0 1.460881 5.950164 7.064500 41 1 0 1.965250 8.729736 2.462916 42 1 0 0.512654 10.983689 -0.889369 43 1 0 -1.563617 11.555328 0.430260 44 1 0 -0.969578 11.061131 4.855774 45 1 0 -0.295180 10.072935 6.166293 46 1 0 -0.483370 6.483231 3.642208 47 1 0 -2.259492 6.476093 3.593538 48 1 0 -1.340521 7.402880 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878575 0.000000 3 F 8.733000 5.428590 0.000000 4 O 4.629162 4.240704 4.790773 0.000000 5 N 5.404206 3.887231 5.496638 2.813315 0.000000 6 N 5.880646 5.185549 6.094948 3.050206 1.348895 7 N 7.594279 5.326670 5.334386 4.375106 2.190193 8 N 2.554237 5.227237 7.407089 2.741119 4.327975 9 N 9.347169 12.623651 13.060710 8.942833 10.043787 10 C 7.166366 5.842773 5.956388 3.969759 2.078860 11 C 6.564992 4.021480 5.004114 3.712092 1.346330 12 C 4.052330 3.010391 5.788338 2.423202 1.440327 13 C 4.016537 2.880682 4.878261 1.402738 2.473106 14 C 2.852420 2.985208 5.901183 2.439844 3.830027 15 C 3.745363 3.807495 5.653678 2.938096 5.021353 16 C 1.737269 4.195220 7.175793 2.927353 4.236824 17 C 1.715936 6.290631 9.527325 4.953471 5.854194 18 C 2.542637 6.303952 8.767368 4.042026 5.266839 19 C 8.187100 11.508049 12.167958 7.909058 9.045475 20 C 3.981205 7.579402 9.442984 4.702156 5.955632 21 C 4.702655 8.660616 10.779928 6.014830 6.926533 22 C 6.077075 9.883157 11.561168 6.894381 7.827698 23 C 6.762000 10.152062 11.140782 6.697967 7.882065 24 C 6.290515 9.251566 9.851690 5.549031 7.041989 25 C 4.973158 7.936339 8.932679 4.418877 6.031371 26 C 5.250945 2.377754 3.626515 2.353829 2.971199 27 C 6.422940 3.628301 2.350527 2.641937 3.577596 28 C 7.600962 4.084810 1.343788 4.028590 4.582861 29 C 7.841908 3.621063 2.353818 4.940725 5.064347 30 C 6.917138 2.347579 3.612445 4.792434 4.653301 31 C 5.584523 1.357131 4.071724 3.680850 3.646240 32 H 7.949997 6.917072 6.590218 4.692655 3.120632 33 H 6.755061 3.411732 4.766449 4.193418 2.135012 34 H 4.103571 4.773861 5.744244 0.976776 3.184131 35 H 2.854102 2.261191 6.240957 3.359509 4.114244 36 H 2.453041 7.201796 10.606791 6.015196 6.772983 37 H 4.428905 8.665735 11.306477 6.516394 7.169577 38 H 6.780369 10.743914 12.600850 7.913669 8.667875 39 H 7.116236 9.698077 9.693787 5.743825 7.382771 40 H 4.909271 7.322529 7.941158 3.581946 5.557859 41 H 6.564030 4.515820 2.594784 2.241731 3.684069 42 H 8.880969 4.509915 2.595690 5.985039 6.027208 43 H 7.355687 2.558905 4.512865 5.762482 5.393347 44 H 4.124437 2.311245 6.104776 3.362980 2.074409 45 H 3.460541 3.835982 6.737299 2.730089 2.041768 46 H 4.225141 4.648975 5.544244 2.590454 5.127830 47 H 3.521572 4.385087 6.631419 3.926342 5.936538 48 H 4.645049 3.482845 4.929880 3.325335 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383831 6.348836 0.000000 9 N 9.029133 11.077078 7.618972 0.000000 10 C 1.321310 1.358097 5.657663 9.762154 0.000000 11 C 2.204519 1.319944 5.597117 11.188018 2.084516 12 C 2.424592 3.593498 3.340514 9.959606 3.461156 13 C 3.273227 4.333059 2.940469 9.943092 4.231080 14 C 4.589390 5.835221 2.469040 10.024012 5.680777 15 C 5.696772 6.822404 3.159789 10.332118 6.695208 16 C 4.677202 6.377212 1.303263 8.881317 5.934403 17 C 5.943356 7.970618 2.304699 7.761205 7.263667 18 C 5.150914 7.275411 1.375945 6.857770 6.449173 19 C 8.095838 10.207948 6.473312 1.162880 8.917781 20 C 5.511331 7.742282 2.454619 5.390908 6.720188 21 C 6.393207 8.655077 3.724011 4.831617 7.565413 22 C 7.106670 9.356597 4.867428 3.508648 8.162080 23 C 7.044833 9.230759 5.076137 2.592529 7.992474 24 C 6.250323 8.375676 4.238425 3.511323 7.190737 25 C 5.433407 7.592294 2.857611 4.834383 6.514253 26 C 3.988645 4.244574 4.400542 11.270064 4.569802 27 C 4.324960 4.252582 5.167483 11.428363 4.621480 28 C 5.398148 4.793357 6.522820 12.739973 5.448437 29 C 6.099685 5.293839 7.193013 13.832576 6.152267 30 C 5.866562 5.283109 6.667065 13.710867 6.112857 31 C 4.880964 4.781066 5.333735 12.494655 5.373833 32 H 2.099694 2.149602 6.274303 9.437192 1.081367 33 H 3.231972 2.148492 6.090123 12.139967 3.144864 34 H 3.182542 4.908120 1.902346 8.094363 4.277850 35 H 5.081587 6.101702 3.318345 10.928128 6.122464 36 H 6.804403 8.862781 3.348067 7.720360 8.114214 37 H 6.752488 8.984303 4.064759 5.637616 7.959181 38 H 7.925766 10.163817 5.828663 3.486415 8.952568 39 H 6.529293 8.520104 4.881251 3.491906 7.336655 40 H 5.057505 7.088091 2.508658 5.651564 6.104607 41 H 4.100131 4.290301 4.914599 10.616403 4.393621 42 H 7.039256 6.003050 8.269761 14.831896 6.964436 43 H 6.670863 5.986903 7.427303 14.625830 6.902129 44 H 3.257203 3.977301 4.061085 10.898586 4.124784 45 H 2.509428 4.196488 2.737844 9.140781 3.748452 46 H 5.573932 6.819374 2.963667 9.587256 6.547167 47 H 6.605479 7.829787 3.475009 10.541200 7.670736 48 H 6.033853 6.809998 4.161050 11.277607 6.882424 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313948 1.554478 0.000000 14 C 4.744094 2.547242 1.563283 0.000000 15 C 5.805027 3.914521 2.552397 1.532929 0.000000 16 C 5.406630 2.952254 2.506220 1.501652 2.481448 17 C 7.152546 4.730130 4.783367 3.914722 4.694312 18 C 6.595211 4.327877 4.230240 3.663202 4.348718 19 C 10.230371 8.882789 8.860134 8.893528 9.232938 20 C 7.284068 5.294504 5.230214 4.917836 5.467505 21 C 8.259676 6.318160 6.466198 6.131141 6.767430 22 C 9.124365 7.394769 7.527881 7.325636 7.875336 23 C 9.120640 7.595189 7.562616 7.517962 7.907162 24 C 8.244836 6.768574 6.539492 6.571779 6.834350 25 C 7.283760 5.577611 5.289813 5.211594 5.526827 26 C 3.187777 2.501883 1.520216 2.534912 3.003671 27 C 3.530556 3.554589 2.528352 3.632793 3.691466 28 C 4.168904 4.687585 3.803898 4.786311 4.704174 29 C 4.503648 5.044321 4.345678 5.136564 5.145626 30 C 4.233928 4.364593 3.844057 4.426534 4.674100 31 C 3.585342 3.091978 2.557174 3.118691 3.630328 32 H 3.128483 4.447562 5.156857 6.582601 7.538706 33 H 1.080761 2.852962 3.508395 4.808377 5.814931 34 H 4.295609 2.645917 1.921544 2.493247 3.074579 35 H 4.885642 2.750797 2.170792 1.093454 2.159325 36 H 8.073310 5.684190 5.842357 4.953423 5.699934 37 H 8.504848 6.461412 6.755436 6.299460 7.055881 38 H 9.957977 8.250071 8.488228 8.260472 8.862083 39 H 8.496123 7.238802 6.887901 7.048137 7.168446 40 H 6.746039 5.109893 4.582130 4.582232 4.738071 41 H 3.809765 3.794618 2.720036 3.876125 3.841092 42 H 5.328235 6.089086 5.429933 6.190914 6.118170 43 H 4.911563 5.047597 4.693957 5.099719 5.387772 44 H 2.743728 1.090946 2.192591 2.822932 4.235049 45 H 3.313024 1.091353 2.182442 2.746394 4.181839 46 H 5.960956 4.205224 2.766986 2.164610 1.092196 47 H 6.773829 4.715212 3.508133 2.174146 1.093166 48 H 5.768576 4.234729 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371445 0.000000 19 C 7.727952 6.612040 5.694902 0.000000 20 C 3.590170 2.535974 1.466988 4.228034 0.000000 21 C 4.717318 3.033518 2.501026 3.717702 1.402621 22 C 5.972019 4.411234 3.772079 2.451634 2.423868 23 C 6.315175 5.207082 4.265265 1.429651 2.798385 24 C 5.530779 4.942123 3.759570 2.452700 2.423958 25 C 4.146939 3.759786 2.481439 3.719218 1.402341 26 C 3.850659 6.217942 5.720218 10.217208 6.712436 27 C 4.871199 7.219538 6.525788 10.442680 7.322245 28 C 6.131963 8.520183 7.885132 11.776860 8.707317 29 C 6.577220 8.976016 8.528780 12.829396 9.503756 30 C 5.863389 8.196847 7.934518 12.654998 9.048680 31 C 4.511667 6.824606 6.573909 11.416465 7.715000 32 H 6.717556 7.858940 6.955248 8.688614 7.011048 33 H 5.681821 7.573835 7.147666 11.153018 7.986329 34 H 2.438416 4.158132 3.134359 7.031792 3.726181 35 H 2.120691 4.269516 4.331202 9.784119 5.693831 36 H 3.492741 1.080919 2.214264 6.611131 2.940841 37 H 4.824668 2.748186 2.727458 4.585514 2.162158 38 H 6.863878 5.080326 4.649582 2.670627 3.409378 39 H 6.174067 5.881993 4.631238 2.673055 3.409293 40 H 3.762715 4.024644 2.679258 4.596060 2.151552 41 H 4.892627 7.118903 6.249183 9.674091 6.856974 42 H 7.645505 10.047777 9.609147 13.845688 10.576901 43 H 6.507024 8.756769 8.636382 13.551742 9.826340 44 H 3.372587 5.092142 4.961928 9.806345 6.069310 45 H 2.548813 3.861759 3.477720 8.049304 4.410264 46 H 2.756491 4.803659 4.175078 8.525091 5.056933 47 H 2.704896 4.535604 4.423415 9.433425 5.598561 48 H 3.435119 5.728412 5.400108 10.195704 6.506952 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791348 2.428897 1.401612 0.000000 25 C 2.417207 2.791794 2.411731 1.386693 0.000000 26 C 7.973694 9.007525 8.961582 7.862394 6.660578 27 C 8.639106 9.535567 9.288870 8.078767 7.007713 28 C 10.025470 10.920443 10.649297 9.419019 8.374447 29 C 10.786237 11.782303 11.638442 10.462452 9.334691 30 C 10.268246 11.367133 11.386869 10.303485 9.083379 31 C 8.911360 10.036422 10.117923 9.085134 7.830588 32 H 7.761364 8.185125 7.909337 7.165310 6.686273 33 H 8.994851 9.944488 9.993492 9.095164 8.052734 34 H 5.046288 5.933738 5.780068 4.672052 3.486352 35 H 6.797123 8.063768 8.385361 7.525359 6.151715 36 H 2.940130 4.261125 5.278175 5.287453 4.288009 37 H 1.085667 2.136178 3.391522 3.876742 3.404929 38 H 2.150599 1.085192 2.157724 3.410282 3.876930 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190121 8.970333 8.591792 7.330663 6.363169 42 H 11.865125 12.848905 12.675956 11.480431 10.375965 43 H 10.999955 12.151704 12.254732 11.216877 9.963332 44 H 7.014803 8.169423 8.490496 7.730077 6.501731 45 H 5.328993 6.429438 6.741481 6.042670 4.859371 46 H 6.421420 7.399871 7.262349 6.094668 4.867599 47 H 6.813361 7.961419 8.092888 7.109005 5.797938 48 H 7.821812 8.914304 8.894359 7.769357 6.492895 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397222 1.386319 32 H 5.541935 5.454313 6.250348 7.045542 7.114174 33 H 3.003850 3.439686 3.809136 3.825681 3.427334 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759083 4.045829 5.007386 5.058864 4.098639 36 H 7.272068 8.294950 9.591120 10.017096 9.193420 37 H 8.274124 9.081131 10.453890 11.100015 10.457195 38 H 9.982873 10.554076 11.939643 12.772504 12.313074 39 H 8.090921 8.121540 9.406876 10.543328 10.526806 40 H 5.850931 6.085974 7.431160 8.438545 8.276125 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166067 43 H 3.412509 3.873739 3.385020 2.166224 1.084985 44 H 2.726537 3.959732 4.887293 4.937925 4.012287 45 H 3.452595 4.467018 5.684716 6.104648 5.407508 46 H 3.330282 3.687995 4.792464 5.498565 5.264551 47 H 4.011964 4.752236 5.686135 6.010537 5.442426 48 H 2.666320 3.208601 3.972325 4.292068 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413221 0.000000 33 H 2.985624 4.160225 0.000000 34 H 4.430154 4.904184 4.871775 0.000000 35 H 2.818474 7.099686 4.746417 3.496031 0.000000 36 H 7.823055 8.658647 8.503163 5.196747 5.216682 37 H 9.077227 8.223298 9.177845 5.574768 6.812891 38 H 10.968022 8.931035 10.784723 6.955747 8.937262 39 H 9.386398 7.220632 9.367352 4.969333 8.062803 40 H 7.080937 6.347797 7.469417 2.716987 5.603342 41 H 3.370825 5.078920 4.003737 3.170886 4.529638 42 H 3.392104 7.810220 4.588059 6.932725 6.068781 43 H 2.137154 7.923264 3.976924 6.554193 4.568832 44 H 2.783453 5.160955 2.709681 3.634159 2.581676 45 H 4.090475 4.596330 3.803754 2.544774 3.047871 46 H 4.263420 7.280283 6.127750 2.638587 3.063296 47 H 4.439473 8.510908 6.752201 3.891682 2.521593 48 H 3.086877 7.768253 5.615341 3.736385 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326264 0.000000 38 H 4.728696 2.465039 0.000000 39 H 6.301504 4.961918 4.303816 0.000000 40 H 4.753755 4.299854 4.961627 2.480207 0.000000 41 H 8.194090 8.743663 10.009824 7.271441 5.399535 42 H 11.085372 12.184575 13.843415 11.519487 9.460419 43 H 9.704452 11.105227 13.066657 11.492398 9.196662 44 H 5.979318 7.016320 8.971283 8.255948 6.075161 45 H 4.761591 5.418939 7.242063 6.629303 4.570313 46 H 5.819880 6.867584 8.431879 6.314195 3.971946 47 H 5.435453 7.015269 8.902938 7.514307 5.115208 48 H 6.733489 8.114480 9.912027 8.024140 5.638450 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525686 0.000000 44 H 4.446840 5.933775 4.492471 0.000000 45 H 4.541886 7.159919 6.058754 1.774487 0.000000 46 H 3.526082 6.463852 6.099977 4.760915 4.392311 47 H 4.919925 6.935393 6.024052 4.927443 4.838891 48 H 3.562825 5.198336 4.597862 4.426222 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738682 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695199301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151429772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000020 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3591 3345. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 -0.000003403 -0.000001924 2 9 0.000000029 -0.000001668 -0.000001306 3 9 0.000002771 0.000003016 0.000001326 4 8 0.000000959 0.000000743 -0.000000053 5 7 -0.000001986 0.000000979 0.000000759 6 7 -0.000002226 0.000001736 0.000001708 7 7 -0.000002568 0.000002672 0.000002314 8 7 0.000000455 -0.000001117 -0.000000835 9 7 -0.000000594 0.000001826 0.000000903 10 6 -0.000003044 0.000001862 0.000002451 11 6 -0.000002465 0.000001128 0.000001991 12 6 -0.000001651 -0.000001094 -0.000000053 13 6 0.000000675 0.000000830 -0.000000218 14 6 0.000000199 -0.000002544 -0.000000944 15 6 0.000002739 -0.000000532 -0.000001006 16 6 0.000000367 -0.000001285 -0.000001521 17 6 -0.000001026 -0.000002641 -0.000002214 18 6 -0.000000260 -0.000001571 -0.000000756 19 6 0.000000168 0.000000946 0.000001264 20 6 0.000000005 -0.000001011 -0.000000543 21 6 -0.000001001 -0.000001397 -0.000000640 22 6 -0.000000655 -0.000000955 -0.000000418 23 6 -0.000000591 0.000000570 0.000000184 24 6 0.000000837 0.000000844 0.000000983 25 6 0.000000494 0.000000327 -0.000000040 26 6 0.000000344 0.000000276 0.000000270 27 6 0.000001866 0.000001496 0.000000461 28 6 0.000001440 0.000002023 0.000001346 29 6 0.000001534 0.000001252 0.000000345 30 6 0.000000873 -0.000000013 -0.000000088 31 6 -0.000000326 -0.000000063 0.000000033 32 1 -0.000003123 0.000003214 0.000002911 33 1 -0.000002327 0.000000970 0.000001089 34 1 0.000000500 0.000000528 0.000000455 35 1 0.000000453 -0.000001791 -0.000001543 36 1 -0.000000903 -0.000003537 -0.000002342 37 1 -0.000001695 -0.000002362 -0.000001187 38 1 -0.000001739 -0.000001151 -0.000000426 39 1 0.000001222 0.000001872 0.000000915 40 1 0.000001392 0.000000651 -0.000000013 41 1 0.000001684 0.000002034 0.000001090 42 1 0.000001719 0.000001587 0.000000712 43 1 0.000000495 -0.000000582 -0.000000574 44 1 -0.000001965 -0.000000919 -0.000000362 45 1 -0.000001814 -0.000000571 0.000000097 46 1 0.000002929 -0.000000348 -0.000001014 47 1 0.000002938 -0.000001982 -0.000002153 48 1 0.000002891 -0.000000846 -0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 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 0.000000744 RMS 0.000000143 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 DE= 1.82D-12 DEPred=-3.25D-11 R=-5.60D-02 Trust test=-5.60D-02 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00325 0.00355 0.00385 0.00854 Eigenvalues --- 0.00999 0.01173 0.01413 0.01625 0.01650 Eigenvalues --- 0.01814 0.01888 0.02042 0.02065 0.02120 Eigenvalues --- 0.02125 0.02143 0.02170 0.02181 0.02188 Eigenvalues --- 0.02190 0.02199 0.02215 0.02218 0.02220 Eigenvalues --- 0.02230 0.02243 0.02248 0.02299 0.02453 Eigenvalues --- 0.02470 0.02503 0.02649 0.03264 0.04303 Eigenvalues --- 0.04599 0.04871 0.04903 0.05447 0.05515 Eigenvalues --- 0.05642 0.05754 0.05891 0.06205 0.07002 Eigenvalues --- 0.07354 0.08280 0.08661 0.09313 0.12572 Eigenvalues --- 0.14768 0.15188 0.15674 0.15906 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16026 0.16053 0.16200 0.16451 0.18306 Eigenvalues --- 0.19141 0.19924 0.21225 0.22001 0.22120 Eigenvalues --- 0.22727 0.22978 0.23248 0.23541 0.23730 Eigenvalues --- 0.24213 0.24616 0.24885 0.24948 0.24986 Eigenvalues --- 0.25007 0.25207 0.25546 0.25896 0.26600 Eigenvalues --- 0.26651 0.27486 0.29159 0.30503 0.30540 Eigenvalues --- 0.31074 0.33071 0.33758 0.34427 0.34484 Eigenvalues --- 0.34594 0.34649 0.34721 0.34997 0.35292 Eigenvalues --- 0.35360 0.35385 0.35410 0.35429 0.35468 Eigenvalues --- 0.35646 0.35925 0.35951 0.36196 0.36758 Eigenvalues --- 0.40317 0.41016 0.41342 0.41840 0.42370 Eigenvalues --- 0.42955 0.43689 0.45376 0.46001 0.46457 Eigenvalues --- 0.46525 0.46879 0.46986 0.47228 0.47644 Eigenvalues --- 0.47723 0.47877 0.48498 0.50216 0.50629 Eigenvalues --- 0.52082 0.52617 0.54032 0.55727 0.58949 Eigenvalues --- 0.64429 0.66442 1.26400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.44164089D-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= 2.61315980D-03 Quartic linear search produced a step of -0.45637. Iteration 1 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 -0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 -0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 -0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 0.00000 2.60016 R15 2.19752 -0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 -0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 -0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06578 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 -0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 -0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 -0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 -0.00000 0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 -0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 -0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85584 -0.00000 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Maximum Force 0.000001 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=-3.021471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996076 7.974813 6.693977 2 9 0 -2.038129 10.787580 2.824712 3 9 0 2.440949 9.512469 0.035170 4 8 0 1.047971 8.396778 4.481104 5 7 0 1.087937 11.138996 5.108309 6 7 0 2.083352 10.848653 5.971076 7 7 0 2.747595 12.428242 4.491602 8 7 0 -0.526355 7.362080 6.472247 9 7 0 3.815187 4.285590 11.925223 10 6 0 3.051645 11.648992 5.561533 11 6 0 1.503431 12.072358 4.231495 12 6 0 -0.148084 10.400039 5.135557 13 6 0 -0.088706 9.166194 4.191895 14 6 0 -1.387568 8.313190 4.362777 15 6 0 -1.368387 7.090113 3.438882 16 6 0 -1.515881 7.867164 5.790907 17 6 0 -2.201031 7.295028 8.054209 18 6 0 -0.886080 7.039125 7.760471 19 6 0 3.019294 4.756702 11.220314 20 6 0 0.115070 6.461038 8.663559 21 6 0 -0.087264 6.431140 10.051188 22 6 0 0.859993 5.870698 10.893296 23 6 0 2.038725 5.334176 10.354917 24 6 0 2.256652 5.367958 8.970763 25 6 0 1.300284 5.927567 8.137027 26 6 0 0.048406 9.649377 2.757047 27 6 0 1.189592 9.340267 2.017450 28 6 0 1.330600 9.824675 0.724676 29 6 0 0.366472 10.621248 0.122430 30 6 0 -0.777357 10.936641 0.850032 31 6 0 -0.915589 10.450048 2.140768 32 1 0 4.011446 11.675359 6.058968 33 1 0 0.873574 12.455472 3.441211 34 1 0 0.878919 7.970456 5.343521 35 1 0 -2.246651 8.942975 4.115815 36 1 0 -2.738707 7.101047 8.971630 37 1 0 -0.983890 6.867271 10.480752 38 1 0 0.701044 5.852593 11.966632 39 1 0 3.171231 4.953658 8.558858 40 1 0 1.460897 5.950197 7.064506 41 1 0 1.965245 8.729733 2.462913 42 1 0 0.512652 10.983698 -0.889366 43 1 0 -1.563616 11.555337 0.430263 44 1 0 -0.969571 11.061133 4.855775 45 1 0 -0.295175 10.072935 6.166294 46 1 0 -0.483375 6.483232 3.642207 47 1 0 -2.259497 6.476094 3.593538 48 1 0 -1.340527 7.402883 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878580 0.000000 3 F 8.733003 5.428590 0.000000 4 O 4.629166 4.240705 4.790771 0.000000 5 N 5.404217 3.887235 5.496632 2.813314 0.000000 6 N 5.880657 5.185552 6.094936 3.050200 1.348895 7 N 7.594290 5.326674 5.334374 4.375104 2.190194 8 N 2.554237 5.227238 7.407093 2.741122 4.327974 9 N 9.347171 12.623648 13.060711 8.942833 10.043774 10 C 7.166377 5.842775 5.956372 3.969752 2.078860 11 C 6.565003 4.021485 5.004109 3.712093 1.346330 12 C 4.052340 3.010393 5.788335 2.423202 1.440328 13 C 4.016541 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901186 2.439844 3.830029 15 C 3.745358 3.807496 5.653681 2.938093 5.021351 16 C 1.737268 4.195222 7.175795 2.927355 4.236825 17 C 1.715935 6.290636 9.527329 4.953478 5.854206 18 C 2.542637 6.303955 8.767373 4.042032 5.266844 19 C 8.187102 11.508048 12.167960 7.909060 9.045464 20 C 3.981205 7.579404 9.442989 4.702162 5.955633 21 C 4.702655 8.660623 10.779938 6.014842 6.926547 22 C 6.077075 9.883162 11.561177 6.894390 7.827707 23 C 6.762002 10.152061 11.140785 6.697970 7.882057 24 C 6.290516 9.251562 9.851688 5.549027 7.041968 25 C 4.973159 7.936335 8.932677 4.418873 6.031352 26 C 5.250948 2.377754 3.626516 2.353828 2.971198 27 C 6.422943 3.628301 2.350528 2.641935 3.577592 28 C 7.600965 4.084810 1.343788 4.028588 4.582855 29 C 7.841912 3.621063 2.353818 4.940723 5.064342 30 C 6.917141 2.347579 3.612445 4.792433 4.653299 31 C 5.584526 1.357130 4.071725 3.680850 3.646239 32 H 7.950009 6.917075 6.590197 4.692647 3.120632 33 H 6.755071 3.411737 4.766449 4.193421 2.135012 34 H 4.103576 4.773862 5.744243 0.976776 3.184126 35 H 2.854102 2.261193 6.240959 3.359509 4.114246 36 H 2.453040 7.201801 10.606795 6.015203 6.772997 37 H 4.428905 8.665749 11.306493 6.516412 7.169606 38 H 6.780368 10.743922 12.600862 7.913682 8.667891 39 H 7.116237 9.698068 9.693778 5.743813 7.382737 40 H 4.909274 7.322521 7.941149 3.581932 5.557827 41 H 6.564032 4.515821 2.594784 2.241728 3.684065 42 H 8.880972 4.509914 2.595691 5.985037 6.027203 43 H 7.355692 2.558905 4.512865 5.762481 5.393346 44 H 4.124449 2.311248 6.104772 3.362980 2.074409 45 H 3.460554 3.835985 6.737297 2.730092 2.041768 46 H 4.225137 4.648976 5.544246 2.590449 5.127827 47 H 3.521567 4.385089 6.631421 3.926339 5.936539 48 H 4.645045 3.482845 4.929883 3.325331 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383827 6.348834 0.000000 9 N 9.029115 11.077060 7.618972 0.000000 10 C 1.321310 1.358097 5.657659 9.762134 0.000000 11 C 2.204519 1.319944 5.597117 11.188004 2.084516 12 C 2.424593 3.593499 3.340512 9.959597 3.461156 13 C 3.273223 4.333057 2.940470 9.943090 4.231075 14 C 4.589389 5.835223 2.469040 10.024012 5.680775 15 C 5.696766 6.822401 3.159792 10.332123 6.695201 16 C 4.677202 6.377213 1.303263 8.881317 5.934402 17 C 5.943369 7.970631 2.304699 7.761208 7.263680 18 C 5.150919 7.275416 1.375945 6.857771 6.449177 19 C 8.095824 10.207934 6.473312 1.162879 8.917764 20 C 5.511331 7.742283 2.454619 5.390908 6.720187 21 C 6.393223 8.655094 3.724012 4.831617 7.565430 22 C 7.106680 9.356608 4.867428 3.508648 8.162091 23 C 7.044822 9.230749 5.076137 2.592530 7.992462 24 C 6.250294 8.375650 4.238424 3.511323 7.190706 25 C 5.433381 7.592273 2.857609 4.834383 6.514226 26 C 3.988640 4.244572 4.400544 11.270063 4.569797 27 C 4.324950 4.252574 5.167486 11.428363 4.621469 28 C 5.398137 4.793347 6.522823 12.739972 5.448423 29 C 6.099676 5.293830 7.193016 13.832575 6.152256 30 C 5.866557 5.283104 6.667068 13.710865 6.112850 31 C 4.880962 4.781066 5.333738 12.494653 5.373830 32 H 2.099694 2.149602 6.274298 9.437169 1.081367 33 H 3.231972 2.148492 6.090124 12.139956 3.144864 34 H 3.182531 4.908113 1.902351 8.094363 4.277838 35 H 5.081587 6.101704 3.318346 10.928128 6.122464 36 H 6.804420 8.862797 3.348067 7.720365 8.114231 37 H 6.752522 8.984336 4.064762 5.637616 7.959216 38 H 7.925785 10.163838 5.828664 3.486416 8.952589 39 H 6.529247 8.520062 4.881249 3.491906 7.336604 40 H 5.057461 7.088053 2.508657 5.651563 6.104561 41 H 4.100120 4.290294 4.914601 10.616403 4.393607 42 H 7.039247 6.003040 8.269764 14.831895 6.964424 43 H 6.670861 5.986900 7.427306 14.625828 6.902125 44 H 3.257205 3.977302 4.061085 10.898577 4.124785 45 H 2.509430 4.196488 2.737843 9.140772 3.748453 46 H 5.573923 6.819368 2.963671 9.587263 6.547156 47 H 6.605475 7.829786 3.475013 10.541208 7.670730 48 H 6.033846 6.809995 4.161053 11.277612 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805027 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952255 2.506221 1.501652 2.481448 17 C 7.152557 4.730139 4.783372 3.914721 4.694308 18 C 6.595216 4.327881 4.230244 3.663203 4.348718 19 C 10.230360 8.882781 8.860133 8.893529 9.232943 20 C 7.284069 5.294505 5.230217 4.917836 5.467507 21 C 8.259690 6.318171 6.466207 6.131143 6.767430 22 C 9.124374 7.394776 7.527888 7.325638 7.875337 23 C 9.120633 7.595184 7.562616 7.517962 7.907166 24 C 8.244815 6.768559 6.539486 6.571778 6.834357 25 C 7.283742 5.577597 5.289807 5.211593 5.526833 26 C 3.187778 2.501882 1.520215 2.534914 3.003671 27 C 3.530554 3.554586 2.528351 3.632796 3.691466 28 C 4.168900 4.687581 3.803897 4.786314 4.704176 29 C 4.503644 5.044318 4.345678 5.136568 5.145630 30 C 4.233927 4.364591 3.844057 4.426538 4.674104 31 C 3.585343 3.091978 2.557174 3.118694 3.630330 32 H 3.128483 4.447563 5.156852 6.582598 7.538696 33 H 1.080761 2.852963 3.508398 4.808383 5.814935 34 H 4.295605 2.645913 1.921544 2.493249 3.074579 35 H 4.885646 2.750799 2.170793 1.093454 2.159325 36 H 8.073324 5.684200 5.842363 4.953422 5.699929 37 H 8.504876 6.461434 6.755452 6.299465 7.055879 38 H 9.957994 8.250082 8.488238 8.260475 8.862083 39 H 8.496089 7.238778 6.887889 7.048135 7.168454 40 H 6.746007 5.109869 4.582117 4.582230 4.738081 41 H 3.809763 3.794615 2.720035 3.876125 3.841090 42 H 5.328230 6.089083 5.429933 6.190918 6.118174 43 H 4.911562 5.047597 4.693958 5.099723 5.387776 44 H 2.743728 1.090947 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746397 4.181840 46 H 5.960955 4.205222 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093166 48 H 5.768576 4.234728 2.813639 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717319 3.033519 2.501027 3.717702 1.402621 22 C 5.972021 4.411236 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265265 1.429652 2.798385 24 C 5.530779 4.942126 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481439 3.719218 1.402340 26 C 3.850660 6.217946 5.720221 10.217208 6.712439 27 C 4.871200 7.219542 6.525792 10.442681 7.322249 28 C 6.131965 8.520186 7.885136 11.776861 8.707320 29 C 6.577223 8.976019 8.528784 12.829396 9.503759 30 C 5.863391 8.196851 7.934521 12.654998 9.048683 31 C 4.511669 6.824610 6.573913 11.416464 7.715003 32 H 6.717555 7.858954 6.955253 8.688595 7.011048 33 H 5.681825 7.573845 7.147671 11.153009 7.986331 34 H 2.438419 4.158139 3.134365 7.031793 3.726186 35 H 2.120691 4.269515 4.331203 9.784119 5.693832 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824671 2.748185 2.727459 4.585514 2.162159 38 H 6.863879 5.080326 4.649582 2.670627 3.409378 39 H 6.174066 5.881997 4.631239 2.673055 3.409293 40 H 3.762715 4.024649 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249186 9.674093 6.856977 42 H 7.645507 10.047781 9.609152 13.845689 10.576905 43 H 6.507027 8.756773 8.636386 13.551742 9.826344 44 H 3.372590 5.092153 4.961933 9.806337 6.069311 45 H 2.548816 3.861771 3.477725 8.049296 4.410265 46 H 2.756492 4.803656 4.175079 8.525098 5.056936 47 H 2.704898 4.535599 4.423416 9.433433 5.598563 48 H 3.435119 5.728408 5.400109 10.195709 6.506954 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973703 9.007532 8.961583 7.862389 6.660574 27 C 8.639116 9.535575 9.288872 8.078763 7.007709 28 C 10.025479 10.920450 10.649299 9.419015 8.374444 29 C 10.786246 11.782310 11.638443 10.462448 9.334688 30 C 10.268254 11.367139 11.386869 10.303481 9.083375 31 C 8.911368 10.036428 10.117923 9.085130 7.830584 32 H 7.761384 8.185138 7.909324 7.165274 6.686243 33 H 8.994864 9.944496 9.993486 9.095147 8.052720 34 H 5.046298 5.933746 5.780070 4.672047 3.486347 35 H 6.797126 8.063770 8.385361 7.525358 6.151713 36 H 2.940131 4.261127 5.278179 5.287458 4.288014 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190130 8.970341 8.591795 7.330659 6.363165 42 H 11.865134 12.848912 12.675958 11.480427 10.375962 43 H 10.999963 12.151710 12.254732 11.216873 9.963329 44 H 7.014813 8.169429 8.490491 7.730063 6.501719 45 H 5.329005 6.429445 6.741476 6.042654 4.859357 46 H 6.421421 7.399873 7.262354 6.094677 4.867607 47 H 6.813359 7.961419 8.092894 7.109016 5.797949 48 H 7.821812 8.914305 8.894363 7.769363 6.492900 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454299 6.250331 7.045528 7.114166 33 H 3.003855 3.439689 3.809137 3.825681 3.427335 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098642 36 H 7.272072 8.294954 9.591123 10.017100 9.193424 37 H 8.274139 9.081146 10.453905 11.100030 10.457209 38 H 9.982883 10.554087 11.939654 12.772514 12.313083 39 H 8.090910 8.121530 9.406867 10.543319 10.526797 40 H 5.850920 6.085964 7.431151 8.438537 8.276116 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959729 4.887289 4.937921 4.012284 45 H 3.452595 4.467017 5.684714 6.104647 5.407507 46 H 3.330282 3.687995 4.792466 5.498568 5.264554 47 H 4.011964 4.752237 5.686137 6.010541 5.442430 48 H 2.666319 3.208601 3.972327 4.292072 3.896376 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985629 4.160225 0.000000 34 H 4.430154 4.904172 4.871774 0.000000 35 H 2.818475 7.099686 4.746422 3.496033 0.000000 36 H 7.823058 8.658666 8.503174 5.196755 5.216681 37 H 9.077240 8.223337 9.177870 5.574784 6.812895 38 H 10.968030 8.931061 10.784738 6.955758 8.937265 39 H 9.386388 7.220574 9.367324 4.969322 8.062800 40 H 7.080928 6.347746 7.469392 2.716971 5.603340 41 H 3.370826 5.078904 4.003741 3.170884 4.529638 42 H 3.392104 7.810205 4.588058 6.932724 6.068784 43 H 2.137154 7.923259 3.976926 6.554193 4.568836 44 H 2.783451 5.160957 2.709678 3.634157 2.581679 45 H 4.090475 4.596332 3.803752 2.544773 3.047873 46 H 4.263422 7.280270 6.127753 2.638588 3.063296 47 H 4.439475 8.510900 6.752206 3.891685 2.521595 48 H 3.086879 7.768242 5.615345 3.736385 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326260 0.000000 38 H 4.728696 2.465038 0.000000 39 H 6.301510 4.961918 4.303815 0.000000 40 H 4.753762 4.299854 4.961626 2.480206 0.000000 41 H 8.194094 8.743678 10.009835 7.271430 5.399523 42 H 11.085376 12.184589 13.843425 11.519478 9.460412 43 H 9.704457 11.105241 13.066666 11.492389 9.196654 44 H 5.979330 7.016342 8.971294 8.255926 6.075140 45 H 4.761604 5.418963 7.242075 6.629279 4.570289 46 H 5.819876 6.867583 8.431880 6.314206 3.971958 47 H 5.435447 7.015263 8.902935 7.514321 5.115224 48 H 6.733484 8.114479 9.912027 8.024147 5.638457 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933770 4.492469 0.000000 45 H 4.541885 7.159917 6.058754 1.774487 0.000000 46 H 3.526080 6.463856 6.099980 4.760915 4.392311 47 H 4.919923 6.935397 6.024057 4.927447 4.838894 48 H 3.562823 5.198341 4.597867 4.426222 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738683 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694436562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150667132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= -0.000001 0.000016 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000003 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000390 -0.000003284 -0.000002190 2 9 -0.000000352 -0.000001542 -0.000000947 3 9 0.000002529 0.000003082 0.000001532 4 8 0.000000758 0.000000762 0.000000403 5 7 -0.000002056 0.000000797 0.000001072 6 7 -0.000002398 0.000001397 0.000001616 7 7 -0.000002861 0.000002364 0.000002347 8 7 0.000000362 -0.000000967 -0.000000796 9 7 -0.000000224 0.000001621 0.000001271 10 6 -0.000002874 0.000002396 0.000002408 11 6 -0.000002430 0.000001338 0.000001527 12 6 -0.000001469 -0.000000375 0.000000134 13 6 0.000000161 -0.000000104 -0.000000137 14 6 0.000000884 -0.000001246 -0.000001193 15 6 0.000002517 -0.000001095 -0.000001410 16 6 0.000000527 -0.000001722 -0.000001281 17 6 -0.000000465 -0.000002802 -0.000001875 18 6 -0.000000128 -0.000001633 -0.000001073 19 6 -0.000000402 0.000001199 0.000000696 20 6 -0.000000170 -0.000000889 -0.000000610 21 6 -0.000001017 -0.000001466 -0.000000733 22 6 -0.000000985 -0.000000761 -0.000000275 23 6 -0.000000166 0.000000388 0.000000380 24 6 0.000000623 0.000000912 0.000000566 25 6 0.000000674 0.000000318 0.000000050 26 6 0.000000658 0.000000339 0.000000071 27 6 0.000001419 0.000001549 0.000000740 28 6 0.000001795 0.000001957 0.000000921 29 6 0.000001450 0.000001224 0.000000494 30 6 0.000000740 0.000000042 -0.000000147 31 6 0.000000379 -0.000000379 -0.000000350 32 1 -0.000003181 0.000003137 0.000003006 33 1 -0.000002231 0.000000935 0.000001236 34 1 0.000000588 0.000000553 0.000000243 35 1 0.000000483 -0.000001959 -0.000001498 36 1 -0.000000935 -0.000003508 -0.000002248 37 1 -0.000001668 -0.000002324 -0.000001192 38 1 -0.000001701 -0.000001136 -0.000000394 39 1 0.000001219 0.000001851 0.000000970 40 1 0.000001290 0.000000634 0.000000135 41 1 0.000001692 0.000002119 0.000001055 42 1 0.000001780 0.000001582 0.000000659 43 1 0.000000451 -0.000000564 -0.000000506 44 1 -0.000001865 -0.000001024 -0.000000279 45 1 -0.000001847 -0.000000707 -0.000000051 46 1 0.000002947 -0.000000319 -0.000000973 47 1 0.000002981 -0.000001890 -0.000002076 48 1 0.000002911 -0.000000801 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000027 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 33 DE= -7.37D-11 DEPred=-3.02D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00313 0.00342 0.00386 0.00854 Eigenvalues --- 0.00998 0.01174 0.01408 0.01622 0.01650 Eigenvalues --- 0.01811 0.01888 0.02043 0.02065 0.02122 Eigenvalues --- 0.02126 0.02143 0.02170 0.02181 0.02188 Eigenvalues --- 0.02191 0.02199 0.02215 0.02218 0.02219 Eigenvalues --- 0.02229 0.02243 0.02248 0.02299 0.02455 Eigenvalues --- 0.02475 0.02504 0.02654 0.03266 0.04324 Eigenvalues --- 0.04600 0.04869 0.04943 0.05453 0.05527 Eigenvalues --- 0.05646 0.05748 0.05895 0.06207 0.07067 Eigenvalues --- 0.07361 0.08282 0.08676 0.09329 0.12572 Eigenvalues --- 0.14761 0.15267 0.15702 0.15908 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16030 0.16055 0.16207 0.16429 0.18330 Eigenvalues --- 0.19142 0.19895 0.21266 0.22015 0.22149 Eigenvalues --- 0.22760 0.22982 0.23263 0.23543 0.23725 Eigenvalues --- 0.24196 0.24631 0.24899 0.24964 0.25001 Eigenvalues --- 0.25014 0.25286 0.25580 0.25902 0.26555 Eigenvalues --- 0.26772 0.27551 0.29148 0.30513 0.30629 Eigenvalues --- 0.31047 0.33061 0.33748 0.34430 0.34492 Eigenvalues --- 0.34606 0.34658 0.34737 0.34995 0.35296 Eigenvalues --- 0.35360 0.35385 0.35413 0.35428 0.35468 Eigenvalues --- 0.35647 0.35924 0.35951 0.36204 0.36692 Eigenvalues --- 0.40508 0.41119 0.41249 0.41802 0.42356 Eigenvalues --- 0.42952 0.43801 0.45377 0.46118 0.46479 Eigenvalues --- 0.46526 0.46882 0.46995 0.47233 0.47602 Eigenvalues --- 0.47742 0.47865 0.48539 0.50344 0.50653 Eigenvalues --- 0.52138 0.52596 0.54045 0.55735 0.58994 Eigenvalues --- 0.64457 0.66485 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.96308239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60830758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 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0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03132 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.257929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974787 6.693970 2 9 0 -2.038125 10.787590 2.824720 3 9 0 2.440938 9.512462 0.035162 4 8 0 1.047965 8.396766 4.481097 5 7 0 1.087953 11.138982 5.108307 6 7 0 2.083371 10.848626 5.971066 7 7 0 2.747618 12.428218 4.491597 8 7 0 -0.526357 7.362089 6.472251 9 7 0 3.815197 4.285629 11.925235 10 6 0 3.051669 11.648959 5.561521 11 6 0 1.503449 12.072346 4.231496 12 6 0 -0.148073 10.400035 5.135557 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387575 8.313196 4.362779 15 6 0 -1.368409 7.090122 3.438879 16 6 0 -1.515885 7.867165 5.790908 17 6 0 -2.201042 7.295003 8.054201 18 6 0 -0.886086 7.039120 7.760471 19 6 0 3.019302 4.756733 11.220324 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087290 6.431101 10.051185 22 6 0 0.859971 5.870668 10.893296 23 6 0 2.038730 5.334197 10.354924 24 6 0 2.256679 5.368021 8.970775 25 6 0 1.300306 5.927620 8.137036 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189586 9.340261 2.017445 28 6 0 1.330592 9.824672 0.724672 29 6 0 0.366467 10.621252 0.122431 30 6 0 -0.777357 10.936650 0.850037 31 6 0 -0.915589 10.450054 2.140772 32 1 0 4.011473 11.675315 6.058950 33 1 0 0.873590 12.455470 3.441218 34 1 0 0.878917 7.970452 5.343518 35 1 0 -2.246654 8.942989 4.115824 36 1 0 -2.738722 7.101011 8.971618 37 1 0 -0.983937 6.867190 10.480747 38 1 0 0.701004 5.852531 11.966628 39 1 0 3.171278 4.953759 8.558875 40 1 0 1.460938 5.950280 7.064519 41 1 0 1.965236 8.729721 2.462904 42 1 0 0.512647 10.983705 -0.889365 43 1 0 -1.563614 11.555352 0.430273 44 1 0 -0.969555 11.061136 4.855777 45 1 0 -0.295166 10.072931 6.166294 46 1 0 -0.483399 6.483234 3.642197 47 1 0 -2.259521 6.476109 3.593538 48 1 0 -1.340553 7.402896 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240705 4.790770 0.000000 5 N 5.404243 3.887237 5.496629 2.813315 0.000000 6 N 5.880684 5.185552 6.094928 3.050196 1.348895 7 N 7.594317 5.326676 5.334369 4.375104 2.190194 8 N 2.554237 5.227234 7.407094 2.741120 4.327963 9 N 9.347172 12.623639 13.060712 8.942831 10.043745 10 C 7.166403 5.842776 5.956362 3.969749 2.078860 11 C 6.565029 4.021488 5.004109 3.712096 1.346330 12 C 4.052365 3.010393 5.788332 2.423203 1.440328 13 C 4.016552 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901188 2.439844 3.830028 15 C 3.745342 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195222 7.175796 2.927355 4.236827 17 C 1.715935 6.290642 9.527333 4.953484 5.854225 18 C 2.542637 6.303956 8.767377 4.042035 5.266847 19 C 8.187103 11.508039 12.167962 7.909057 9.045439 20 C 3.981206 7.579402 9.442993 4.702163 5.955626 21 C 4.702655 8.660633 10.779955 6.014859 6.926571 22 C 6.077075 9.883168 11.561193 6.894405 7.827721 23 C 6.762003 10.152055 11.140788 6.697969 7.882036 24 C 6.290519 9.251544 9.851675 5.549008 7.041915 25 C 4.973161 7.936318 8.932664 4.418852 6.031301 26 C 5.250956 2.377753 3.626516 2.353828 2.971198 27 C 6.422948 3.628301 2.350528 2.641934 3.577590 28 C 7.600970 4.084809 1.343788 4.028587 4.582852 29 C 7.841918 3.621063 2.353818 4.940723 5.064340 30 C 6.917149 2.347579 3.612445 4.792433 4.653298 31 C 5.584535 1.357130 4.071725 3.680850 3.646239 32 H 7.950035 6.917076 6.590185 4.692642 3.120632 33 H 6.755096 3.411741 4.766455 4.193427 2.135012 34 H 4.103584 4.773861 5.744245 0.976776 3.184117 35 H 2.854103 2.261191 6.240962 3.359508 4.114245 36 H 2.453039 7.201809 10.606800 6.015210 6.773022 37 H 4.428904 8.665771 11.306523 6.516443 7.169661 38 H 6.780367 10.743934 12.600887 7.913703 8.667922 39 H 7.116240 9.698041 9.693753 5.743782 7.382658 40 H 4.909278 7.322493 7.941121 3.581887 5.557743 41 H 6.564036 4.515820 2.594784 2.241728 3.684062 42 H 8.880978 4.509914 2.595691 5.985037 6.027201 43 H 7.355700 2.558906 4.512865 5.762481 5.393346 44 H 4.124480 2.311246 6.104766 3.362981 2.074409 45 H 3.460582 3.835982 6.737296 2.730096 2.041769 46 H 4.225122 4.648970 5.544246 2.590450 5.127828 47 H 3.521540 4.385085 6.631425 3.926340 5.936539 48 H 4.645030 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383812 6.348824 0.000000 9 N 9.029080 11.077024 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762093 0.000000 11 C 2.204519 1.319944 5.597108 11.187974 2.084516 12 C 2.424593 3.593499 3.340503 9.959578 3.461156 13 C 3.273220 4.333058 2.940467 9.943084 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680773 15 C 5.696763 6.822401 3.159803 10.332143 6.695199 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943390 7.970651 2.304699 7.761209 7.263701 18 C 5.150921 7.275419 1.375945 6.857772 6.449179 19 C 8.095791 10.207902 6.473313 1.162879 8.917728 20 C 5.511321 7.742275 2.454619 5.390909 6.720177 21 C 6.393252 8.655122 3.724016 4.831616 7.565461 22 C 7.106696 9.356625 4.867431 3.508648 8.162108 23 C 7.044795 9.230724 5.076138 2.592529 7.992433 24 C 6.250226 8.375586 4.238422 3.511323 7.190633 25 C 5.433316 7.592214 2.857606 4.834383 6.514159 26 C 3.988636 4.244572 4.400542 11.270058 4.569794 27 C 4.324943 4.252572 5.167486 11.428362 4.621462 28 C 5.398130 4.793343 6.522824 12.739971 5.448416 29 C 6.099671 5.293828 7.193017 13.832572 6.152250 30 C 5.866554 5.283104 6.667066 13.710859 6.112848 31 C 4.880960 4.781066 5.333735 12.494646 5.373828 32 H 2.099694 2.149602 6.274284 9.437123 1.081367 33 H 3.231973 2.148492 6.090118 12.139930 3.144864 34 H 3.182516 4.908104 1.902351 8.094360 4.277825 35 H 5.081584 6.101703 3.318344 10.928126 6.122461 36 H 6.804448 8.862824 3.348067 7.720368 8.114260 37 H 6.752587 8.984400 4.064769 5.637615 7.959285 38 H 7.925823 10.163877 5.828668 3.486416 8.952631 39 H 6.529146 8.519963 4.881246 3.491907 7.336493 40 H 5.057357 7.087958 2.508651 5.651563 6.104455 41 H 4.100111 4.290291 4.914602 10.616404 4.393599 42 H 7.039242 6.003038 8.269765 14.831892 6.964418 43 H 6.670859 5.986900 7.427304 14.625821 6.902124 44 H 3.257206 3.977300 4.061078 10.898559 4.124785 45 H 2.509433 4.196489 2.737832 9.140752 3.748455 46 H 5.573921 6.819369 2.963686 9.587290 6.547154 47 H 6.605472 7.829786 3.475025 10.541232 7.670728 48 H 6.033844 6.809996 4.161063 11.277633 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506222 1.501652 2.481448 17 C 7.152576 4.730157 4.783380 3.914721 4.694300 18 C 6.595219 4.327885 4.230247 3.663205 4.348722 19 C 10.230333 8.882764 8.860128 8.893532 9.232962 20 C 7.284062 5.294500 5.230217 4.917838 5.467517 21 C 8.259715 6.318190 6.466221 6.131149 6.767434 22 C 9.124388 7.394787 7.527898 7.325643 7.875346 23 C 9.120612 7.595170 7.562612 7.517965 7.907183 24 C 8.244762 6.768522 6.539467 6.571778 6.834380 25 C 7.283693 5.577560 5.289787 5.211592 5.526855 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632797 3.691468 28 C 4.168900 4.687579 3.803897 4.786315 4.704178 29 C 4.503644 5.044316 4.345677 5.136569 5.145630 30 C 4.233928 4.364590 3.844057 4.426538 4.674102 31 C 3.585345 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508403 4.808386 5.814940 34 H 4.295599 2.645908 1.921543 2.493252 3.074590 35 H 4.885645 2.750797 2.170792 1.093455 2.159325 36 H 8.073348 5.684222 5.842372 4.953421 5.699918 37 H 8.504933 6.461479 6.755480 6.299474 7.055878 38 H 9.958027 8.250106 8.488256 8.260481 8.862088 39 H 8.496007 7.238723 6.887859 7.048132 7.168483 40 H 6.745926 5.109807 4.582080 4.582226 4.738112 41 H 3.809764 3.794614 2.720035 3.876127 3.841094 42 H 5.328230 6.089081 5.429933 6.190919 6.118174 43 H 4.911564 5.047596 4.693957 5.099723 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402340 26 C 3.850661 6.217952 5.720224 10.217204 6.712440 27 C 4.871202 7.219547 6.525795 10.442680 7.322251 28 C 6.131966 8.520191 7.885139 11.776860 8.707323 29 C 6.577224 8.976024 8.528787 12.829394 9.503761 30 C 5.863392 8.196856 7.934523 12.654993 9.048683 31 C 4.511670 6.824616 6.573915 11.416458 7.715002 32 H 6.717555 7.858976 6.955255 8.688553 7.011037 33 H 5.681829 7.573862 7.147675 11.152986 7.986326 34 H 2.438422 4.158146 3.134370 7.031791 3.726188 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645509 10.047786 9.609155 13.845687 10.576906 43 H 6.507028 8.756779 8.636388 13.551736 9.826343 44 H 3.372595 5.092174 4.961938 9.806321 6.069308 45 H 2.548819 3.861793 3.477729 8.049278 4.410260 46 H 2.756492 4.803650 4.175086 8.525123 5.056951 47 H 2.704896 4.535584 4.423418 9.433456 5.598573 48 H 3.435119 5.728401 5.400113 10.195729 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007543 8.961580 7.862373 6.660557 27 C 8.639132 9.535589 9.288872 8.078748 7.007694 28 C 10.025495 10.920464 10.649299 9.419001 8.374430 29 C 10.786261 11.782323 11.638442 10.462434 9.334674 30 C 10.268267 11.367149 11.386866 10.303465 9.083360 31 C 8.911380 10.036437 10.117919 9.085113 7.830567 32 H 7.761416 8.185157 7.909291 7.165193 6.686170 33 H 8.994886 9.944509 9.993468 9.095101 8.052678 34 H 5.046314 5.933758 5.780069 4.672030 3.486327 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190149 8.970357 8.591797 7.330645 6.363150 42 H 11.865149 12.848925 12.675957 11.480414 10.375949 43 H 10.999975 12.151718 12.254728 11.216857 9.963313 44 H 7.014833 8.169441 8.490478 7.730029 6.501686 45 H 5.329026 6.429456 6.741461 6.042616 4.859317 46 H 6.421429 7.399887 7.262378 6.094708 4.867637 47 H 6.813356 7.961423 8.092914 7.109050 5.797981 48 H 7.821818 8.914316 8.894380 7.769386 6.492921 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454290 6.250322 7.045521 7.114162 33 H 3.003862 3.439696 3.809143 3.825687 3.427341 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098644 36 H 7.272079 8.294960 9.591129 10.017105 9.193430 37 H 8.274166 9.081176 10.453934 11.100057 10.457234 38 H 9.982902 10.554109 11.939676 12.772534 12.313100 39 H 8.090882 8.121503 9.406840 10.543293 10.526770 40 H 5.850888 6.085931 7.431121 8.438509 8.276089 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684713 6.104645 5.407505 46 H 3.330279 3.687994 4.792465 5.498565 5.264550 47 H 4.011964 4.752239 5.686139 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985635 4.160224 0.000000 34 H 4.430154 4.904157 4.871771 0.000000 35 H 2.818476 7.099683 4.746424 3.496034 0.000000 36 H 7.823065 8.658696 8.503196 5.196763 5.216680 37 H 9.077266 8.223410 9.177921 5.574812 6.812902 38 H 10.968046 8.931108 10.784767 6.955777 8.937267 39 H 9.386361 7.220448 9.367253 4.969293 8.062793 40 H 7.080899 6.347631 7.469323 2.716926 5.603334 41 H 3.370826 5.078893 4.003747 3.170886 4.529640 42 H 3.392104 7.810197 4.588063 6.932725 6.068787 43 H 2.137154 7.923257 3.976930 6.554193 4.568837 44 H 2.783448 5.160958 2.709673 3.634152 2.581677 45 H 4.090473 4.596335 3.803750 2.544769 3.047868 46 H 4.263417 7.280266 6.127758 2.638602 3.063296 47 H 4.439473 8.510897 6.752210 3.891695 2.521596 48 H 3.086875 7.768239 5.615350 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743709 10.009859 7.271402 5.399488 42 H 11.085381 12.184617 13.843445 11.519453 9.460385 43 H 9.704463 11.105265 13.066682 11.492363 9.196628 44 H 5.979355 7.016386 8.971318 8.255875 6.075087 45 H 4.761630 5.419011 7.242100 6.629223 4.570226 46 H 5.819867 6.867585 8.431889 6.314244 3.971999 47 H 5.435427 7.015247 8.902932 7.514366 5.115274 48 H 6.733474 8.114480 9.912035 8.024175 5.638485 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933765 4.492465 0.000000 45 H 4.541886 7.159915 6.058752 1.774487 0.000000 46 H 3.526082 6.463853 6.099975 4.760914 4.392314 47 H 4.919926 6.935399 6.024055 4.927446 4.838894 48 H 3.562830 5.198341 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695770392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152001077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 -0.000013 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2254 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3119 1492. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 0.000000055 -0.000003291 -0.000002246 2 9 -0.000000421 -0.000001496 -0.000000969 3 9 0.000002449 0.000003115 0.000001580 4 8 0.000000712 0.000000959 0.000000334 5 7 -0.000002306 0.000000721 0.000001043 6 7 -0.000002295 0.000001376 0.000001717 7 7 -0.000003013 0.000002263 0.000002490 8 7 0.000000555 -0.000000929 -0.000001136 9 7 -0.000000324 0.000001682 0.000001181 10 6 -0.000002773 0.000002548 0.000002272 11 6 -0.000002146 0.000001428 0.000001415 12 6 -0.000001504 -0.000000348 0.000000107 13 6 0.000000261 -0.000000152 -0.000000076 14 6 0.000000877 -0.000001287 -0.000001016 15 6 0.000002487 -0.000001099 -0.000001404 16 6 -0.000000041 -0.000001640 -0.000001403 17 6 -0.000000747 -0.000002764 -0.000001868 18 6 -0.000000296 -0.000001639 -0.000000859 19 6 -0.000000293 0.000001118 0.000000784 20 6 -0.000000135 -0.000000909 -0.000000601 21 6 -0.000000994 -0.000001432 -0.000000454 22 6 -0.000000883 -0.000000805 -0.000000312 23 6 -0.000000240 0.000000433 0.000000369 24 6 0.000000599 0.000000892 0.000000653 25 6 0.000000888 0.000000137 -0.000000021 26 6 0.000000732 0.000000368 0.000000057 27 6 0.000001401 0.000001537 0.000000707 28 6 0.000001868 0.000001931 0.000000830 29 6 0.000001463 0.000001222 0.000000530 30 6 0.000000729 0.000000047 -0.000000186 31 6 0.000000397 -0.000000383 -0.000000402 32 1 -0.000003218 0.000003124 0.000003019 33 1 -0.000002249 0.000000904 0.000001235 34 1 0.000000562 0.000000461 0.000000307 35 1 0.000000522 -0.000002048 -0.000001504 36 1 -0.000000903 -0.000003537 -0.000002201 37 1 -0.000001698 -0.000002241 -0.000001214 38 1 -0.000001693 -0.000001098 -0.000000414 39 1 0.000001202 0.000001827 0.000000961 40 1 0.000001251 0.000000644 0.000000035 41 1 0.000001698 0.000002128 0.000001087 42 1 0.000001786 0.000001577 0.000000665 43 1 0.000000440 -0.000000565 -0.000000503 44 1 -0.000001863 -0.000001037 -0.000000220 45 1 -0.000001807 -0.000000733 -0.000000029 46 1 0.000002968 -0.000000328 -0.000000971 47 1 0.000003021 -0.000001878 -0.000002086 48 1 0.000002920 -0.000000802 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000061 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= 4.50D-11 DEPred=-1.26D-11 R=-3.58D+00 Trust test=-3.58D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00268 0.00298 0.00335 0.00392 0.00846 Eigenvalues --- 0.01014 0.01184 0.01423 0.01595 0.01649 Eigenvalues --- 0.01808 0.01887 0.02038 0.02065 0.02124 Eigenvalues --- 0.02125 0.02149 0.02170 0.02174 0.02190 Eigenvalues --- 0.02192 0.02200 0.02214 0.02218 0.02222 Eigenvalues --- 0.02236 0.02243 0.02258 0.02297 0.02457 Eigenvalues --- 0.02477 0.02504 0.02657 0.03270 0.04365 Eigenvalues --- 0.04573 0.04890 0.04956 0.05445 0.05532 Eigenvalues --- 0.05653 0.05759 0.05899 0.06222 0.07199 Eigenvalues --- 0.07364 0.08277 0.08580 0.09341 0.12565 Eigenvalues --- 0.14735 0.15152 0.15656 0.15908 0.15984 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16028 0.16050 0.16196 0.16416 0.18307 Eigenvalues --- 0.19173 0.19832 0.21345 0.22009 0.22140 Eigenvalues --- 0.22868 0.22998 0.23258 0.23547 0.23758 Eigenvalues --- 0.24219 0.24598 0.24895 0.24956 0.24998 Eigenvalues --- 0.25080 0.25293 0.25537 0.25896 0.26489 Eigenvalues --- 0.26682 0.27401 0.29169 0.30481 0.30646 Eigenvalues --- 0.31138 0.33072 0.33708 0.34425 0.34491 Eigenvalues --- 0.34590 0.34635 0.34721 0.35000 0.35299 Eigenvalues --- 0.35360 0.35385 0.35415 0.35429 0.35473 Eigenvalues --- 0.35647 0.35916 0.35952 0.36209 0.36765 Eigenvalues --- 0.40023 0.41038 0.41207 0.41960 0.42369 Eigenvalues --- 0.42948 0.43701 0.45377 0.46075 0.46419 Eigenvalues --- 0.46524 0.46867 0.46995 0.47225 0.47705 Eigenvalues --- 0.47825 0.47990 0.48526 0.50338 0.50688 Eigenvalues --- 0.52180 0.52589 0.54090 0.55712 0.58953 Eigenvalues --- 0.64505 0.66495 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.24062322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67728342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54420 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85584 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 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0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.078096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996073 7.974821 6.693980 2 9 0 -2.038128 10.787576 2.824708 3 9 0 2.440955 9.512467 0.035174 4 8 0 1.047971 8.396781 4.481109 5 7 0 1.087931 11.138999 5.108311 6 7 0 2.083343 10.848664 5.971083 7 7 0 2.747586 12.428251 4.491608 8 7 0 -0.526355 7.362079 6.472244 9 7 0 3.815184 4.285574 11.925215 10 6 0 3.051635 11.649007 5.561542 11 6 0 1.503425 12.072362 4.231496 12 6 0 -0.148088 10.400041 5.135557 13 6 0 -0.088706 9.166194 4.191896 14 6 0 -1.387567 8.313190 4.362776 15 6 0 -1.368385 7.090111 3.438882 16 6 0 -1.515881 7.867164 5.790906 17 6 0 -2.201027 7.295038 8.054212 18 6 0 -0.886078 7.039129 7.760471 19 6 0 3.019293 4.756690 11.220307 20 6 0 0.115072 6.461039 8.663558 21 6 0 -0.087255 6.431153 10.051188 22 6 0 0.860002 5.870706 10.893294 23 6 0 2.038726 5.334169 10.354912 24 6 0 2.256646 5.367941 8.970756 25 6 0 1.300278 5.927555 8.137022 26 6 0 0.048409 9.649376 2.757048 27 6 0 1.189596 9.340266 2.017453 28 6 0 1.330604 9.824671 0.724678 29 6 0 0.366475 10.621242 0.122429 30 6 0 -0.777354 10.936635 0.850029 31 6 0 -0.915587 10.450044 2.140766 32 1 0 4.011433 11.675379 6.058983 33 1 0 0.873569 12.455471 3.441209 34 1 0 0.878917 7.970455 5.343524 35 1 0 -2.246650 8.942974 4.115812 36 1 0 -2.738701 7.101062 8.971635 37 1 0 -0.983874 6.867295 10.480755 38 1 0 0.701060 5.852610 11.966631 39 1 0 3.171218 4.953629 8.558850 40 1 0 1.460885 5.950177 7.064500 41 1 0 1.965249 8.729735 2.462918 42 1 0 0.512657 10.983690 -0.889368 43 1 0 -1.563614 11.555329 0.430259 44 1 0 -0.969576 11.061132 4.855774 45 1 0 -0.295180 10.072935 6.166293 46 1 0 -0.483373 6.483231 3.642208 47 1 0 -2.259495 6.476093 3.593538 48 1 0 -1.340524 7.402881 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878577 0.000000 3 F 8.733002 5.428590 0.000000 4 O 4.629162 4.240705 4.790772 0.000000 5 N 5.404207 3.887233 5.496635 2.813315 0.000000 6 N 5.880648 5.185550 6.094943 3.050204 1.348895 7 N 7.594281 5.326672 5.334382 4.375106 2.190194 8 N 2.554237 5.227237 7.407089 2.741119 4.327974 9 N 9.347170 12.623649 13.060704 8.942830 10.043781 10 C 7.166368 5.842774 5.956381 3.969757 2.078860 11 C 6.564994 4.021483 5.004112 3.712093 1.346330 12 C 4.052332 3.010392 5.788336 2.423202 1.440328 13 C 4.016538 2.880683 4.878260 1.402738 2.473106 14 C 2.852419 2.985208 5.901185 2.439844 3.830027 15 C 3.745363 3.807494 5.653680 2.938095 5.021352 16 C 1.737268 4.195221 7.175793 2.927354 4.236824 17 C 1.715936 6.290634 9.527326 4.953473 5.854196 18 C 2.542637 6.303954 8.767369 4.042027 5.266840 19 C 8.187101 11.508048 12.167953 7.909055 9.045470 20 C 3.981205 7.579404 9.442984 4.702157 5.955632 21 C 4.702657 8.660620 10.779929 6.014833 6.926537 22 C 6.077076 9.883160 11.561168 6.894382 7.827701 23 C 6.762001 10.152062 11.140778 6.697966 7.882061 24 C 6.290516 9.251564 9.851685 5.549027 7.041981 25 C 4.973158 7.936337 8.932675 4.418873 6.031363 26 C 5.250946 2.377754 3.626516 2.353828 2.971199 27 C 6.422941 3.628301 2.350528 2.641936 3.577594 28 C 7.600964 4.084810 1.343788 4.028589 4.582858 29 C 7.841910 3.621063 2.353818 4.940724 5.064345 30 C 6.917140 2.347579 3.612445 4.792433 4.653301 31 C 5.584524 1.357131 4.071724 3.680850 3.646240 32 H 7.949999 6.917074 6.590209 4.692653 3.120632 33 H 6.755063 3.411734 4.766449 4.193420 2.135012 34 H 4.103572 4.773862 5.744244 0.976776 3.184130 35 H 2.854103 2.261192 6.240959 3.359509 4.114245 36 H 2.453041 7.201799 10.606792 6.015197 6.772985 37 H 4.428907 8.665743 11.306482 6.516400 7.169587 38 H 6.780370 10.743919 12.600851 7.913671 8.667879 39 H 7.116236 9.698073 9.693778 5.743818 7.382758 40 H 4.909271 7.322525 7.941151 3.581938 5.557846 41 H 6.564031 4.515821 2.594784 2.241730 3.684067 42 H 8.880971 4.509914 2.595690 5.985038 6.027206 43 H 7.355690 2.558905 4.512865 5.762481 5.393347 44 H 4.124440 2.311247 6.104774 3.362980 2.074409 45 H 3.460543 3.835984 6.737298 2.730091 2.041768 46 H 4.225141 4.648974 5.544245 2.590453 5.127829 47 H 3.521572 4.385087 6.631421 3.926341 5.936538 48 H 4.645049 3.482844 4.929883 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383830 6.348836 0.000000 9 N 9.029125 11.077070 7.618972 0.000000 10 C 1.321310 1.358097 5.657662 9.762145 0.000000 11 C 2.204519 1.319944 5.597117 11.188012 2.084516 12 C 2.424592 3.593499 3.340513 9.959602 3.461156 13 C 3.273226 4.333059 2.940469 9.943089 4.231079 14 C 4.589390 5.835222 2.469039 10.024011 5.680777 15 C 5.696770 6.822404 3.159790 10.332118 6.695207 16 C 4.677202 6.377213 1.303263 8.881317 5.934403 17 C 5.943358 7.970621 2.304700 7.761206 7.263670 18 C 5.150915 7.275412 1.375945 6.857771 6.449174 19 C 8.095832 10.207941 6.473312 1.162879 8.917774 20 C 5.511330 7.742281 2.454619 5.390907 6.720187 21 C 6.393212 8.655082 3.724013 4.831616 7.565418 22 C 7.106672 9.356599 4.867429 3.508647 8.162082 23 C 7.044827 9.230754 5.076137 2.592529 7.992468 24 C 6.250312 8.375666 4.238425 3.511322 7.190725 25 C 5.433396 7.592286 2.857610 4.834383 6.514243 26 C 3.988643 4.244574 4.400542 11.270060 4.569801 27 C 4.324956 4.252579 5.167483 11.428359 4.621476 28 C 5.398143 4.793353 6.522820 12.739968 5.448432 29 C 6.099681 5.293836 7.193014 13.832571 6.152263 30 C 5.866560 5.283107 6.667066 13.710863 6.112855 31 C 4.880964 4.781066 5.333736 12.494652 5.373832 32 H 2.099694 2.149602 6.274302 9.437182 1.081367 33 H 3.231972 2.148492 6.090124 12.139962 3.144864 34 H 3.182539 4.908118 1.902347 8.094360 4.277847 35 H 5.081587 6.101703 3.318345 10.928128 6.122464 36 H 6.804406 8.862784 3.348068 7.720363 8.114217 37 H 6.752499 8.984314 4.064762 5.637615 7.959192 38 H 7.925771 10.163823 5.828664 3.486414 8.952573 39 H 6.529276 8.520088 4.881250 3.491906 7.336637 40 H 5.057488 7.088076 2.508657 5.651563 6.104591 41 H 4.100126 4.290298 4.914598 10.616397 4.393615 42 H 7.039253 6.003046 8.269761 14.831891 6.964431 43 H 6.670863 5.986902 7.427304 14.625827 6.902128 44 H 3.257203 3.977301 4.061085 10.898583 4.124784 45 H 2.509429 4.196488 2.737844 9.140778 3.748453 46 H 5.573930 6.819373 2.963668 9.587256 6.547164 47 H 6.605478 7.829788 3.475010 10.541202 7.670735 48 H 6.033851 6.809998 4.161050 11.277607 6.882422 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554478 0.000000 14 C 4.744095 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552397 1.532929 0.000000 16 C 5.406630 2.952254 2.506220 1.501652 2.481448 17 C 7.152548 4.730132 4.783368 3.914722 4.694312 18 C 6.595212 4.327878 4.230240 3.663203 4.348719 19 C 10.230366 8.882785 8.860132 8.893528 9.232938 20 C 7.284067 5.294504 5.230215 4.917836 5.467506 21 C 8.259680 6.318164 6.466201 6.131143 6.767431 22 C 9.124367 7.394772 7.527883 7.325637 7.875337 23 C 9.120636 7.595187 7.562615 7.517961 7.907162 24 C 8.244828 6.768568 6.539488 6.571778 6.834351 25 C 7.283753 5.577606 5.289809 5.211593 5.526828 26 C 3.187778 2.501882 1.520216 2.534913 3.003671 27 C 3.530555 3.554588 2.528351 3.632795 3.691467 28 C 4.168903 4.687583 3.803898 4.786313 4.704175 29 C 4.503647 5.044320 4.345678 5.136566 5.145628 30 C 4.233928 4.364593 3.844057 4.426536 4.674102 31 C 3.585343 3.091979 2.557174 3.118692 3.630328 32 H 3.128483 4.447562 5.156855 6.582601 7.538704 33 H 1.080761 2.852962 3.508397 4.808379 5.814933 34 H 4.295608 2.645916 1.921544 2.493248 3.074579 35 H 4.885643 2.750798 2.170792 1.093454 2.159325 36 H 8.073312 5.684191 5.842358 4.953423 5.699934 37 H 8.504858 6.461421 6.755442 6.299464 7.055882 38 H 9.957982 8.250075 8.488231 8.260474 8.862083 39 H 8.496110 7.238793 6.887895 7.048135 7.168447 40 H 6.746026 5.109883 4.582123 4.582230 4.738073 41 H 3.809764 3.794617 2.720036 3.876125 3.841092 42 H 5.328233 6.089085 5.429933 6.190916 6.118171 43 H 4.911563 5.047598 4.693957 5.099720 5.387773 44 H 2.743728 1.090946 2.192591 2.822932 4.235049 45 H 3.313024 1.091353 2.182443 2.746395 4.181840 46 H 5.960957 4.205224 2.766986 2.164610 1.092196 47 H 6.773830 4.715212 3.508133 2.174146 1.093166 48 H 5.768577 4.234729 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612042 5.694902 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033520 2.501027 3.717701 1.402621 22 C 5.972021 4.411236 3.772080 2.451633 2.423868 23 C 6.315176 5.207084 4.265265 1.429651 2.798385 24 C 5.530780 4.942125 3.759571 2.452699 2.423958 25 C 4.146939 3.759788 2.481440 3.719217 1.402341 26 C 3.850659 6.217943 5.720219 10.217205 6.712436 27 C 4.871199 7.219539 6.525788 10.442676 7.322245 28 C 6.131964 8.520184 7.885133 11.776856 8.707316 29 C 6.577221 8.976017 8.528781 12.829392 9.503756 30 C 5.863390 8.196849 7.934519 12.654996 9.048681 31 C 4.511668 6.824608 6.573911 11.416463 7.715001 32 H 6.717556 7.858943 6.955249 8.688605 7.011047 33 H 5.681822 7.573837 7.147667 11.153014 7.986329 34 H 2.438417 4.158134 3.134360 7.031790 3.726181 35 H 2.120690 4.269516 4.331203 9.784118 5.693832 36 H 3.492741 1.080919 2.214264 6.611134 2.940843 37 H 4.824671 2.748187 2.727459 4.585514 2.162159 38 H 6.863879 5.080327 4.649582 2.670627 3.409378 39 H 6.174067 5.881996 4.631239 2.673054 3.409293 40 H 3.762715 4.024647 2.679259 4.596060 2.151553 41 H 4.892627 7.118903 6.249183 9.674086 6.856973 42 H 7.645506 10.047779 9.609149 13.845684 10.576901 43 H 6.507025 8.756771 8.636384 13.551740 9.826342 44 H 3.372588 5.092145 4.961929 9.806342 6.069311 45 H 2.548814 3.861761 3.477721 8.049301 4.410264 46 H 2.756491 4.803660 4.175079 8.525091 5.056934 47 H 2.704896 4.535604 4.423417 9.433427 5.598562 48 H 3.435119 5.728412 5.400109 10.195704 6.506953 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791348 2.428897 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386693 0.000000 26 C 7.973697 9.007527 8.961580 7.862390 6.660575 27 C 8.639108 9.535567 9.288868 8.078762 7.007709 28 C 10.025472 10.920443 10.649294 9.419013 8.374443 29 C 10.786240 11.782304 11.638439 10.462448 9.334688 30 C 10.268249 11.367135 11.386867 10.303481 9.083376 31 C 8.911364 10.036424 10.117922 9.085131 7.830585 32 H 7.761369 8.185127 7.909331 7.165297 6.686261 33 H 8.994855 9.944490 9.993489 9.095157 8.052728 34 H 5.046290 5.933739 5.780067 4.672048 3.486348 35 H 6.797126 8.063769 8.385361 7.525358 6.151714 36 H 2.940132 4.261128 5.278178 5.287456 4.288012 37 H 1.085667 2.136178 3.391522 3.876742 3.404930 38 H 2.150598 1.085192 2.157723 3.410281 3.876930 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398291 3.876472 3.397083 2.146170 1.084716 41 H 8.190122 8.970332 8.591789 7.330657 6.363164 42 H 11.865128 12.848906 12.675954 11.480426 10.375961 43 H 10.999959 12.151706 12.254731 11.216874 9.963329 44 H 7.014808 8.169426 8.490495 7.730072 6.501726 45 H 5.328998 6.429441 6.741479 6.042665 4.859366 46 H 6.421421 7.399871 7.262349 6.094669 4.867601 47 H 6.813361 7.961419 8.092890 7.109009 5.797942 48 H 7.821812 8.914304 8.894359 7.769358 6.492895 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541933 5.454308 6.250342 7.045537 7.114171 33 H 3.003853 3.439688 3.809137 3.825681 3.427335 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058865 4.098641 36 H 7.272069 8.294951 9.591121 10.017097 9.193421 37 H 8.274130 9.081136 10.453895 11.100021 10.457201 38 H 9.982876 10.554078 11.939644 12.772506 12.313077 39 H 8.090914 8.121532 9.406868 10.543321 10.526800 40 H 5.850924 6.085967 7.431153 8.438539 8.276119 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385020 2.166224 1.084985 44 H 2.726536 3.959731 4.887292 4.937924 4.012287 45 H 3.452595 4.467017 5.684716 6.104648 5.407508 46 H 3.330282 3.687995 4.792465 5.498566 5.264552 47 H 4.011965 4.752237 5.686136 6.010539 5.442428 48 H 2.666320 3.208602 3.972327 4.292070 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413220 0.000000 33 H 2.985627 4.160225 0.000000 34 H 4.430154 4.904181 4.871775 0.000000 35 H 2.818475 7.099686 4.746419 3.496032 0.000000 36 H 7.823056 8.658650 8.503165 5.196749 5.216682 37 H 9.077233 8.223310 9.177854 5.574773 6.812895 38 H 10.968025 8.931042 10.784728 6.955749 8.937264 39 H 9.386392 7.220611 9.367341 4.969326 8.062800 40 H 7.080932 6.347779 7.469406 2.716979 5.603340 41 H 3.370825 5.078914 4.003739 3.170885 4.529639 42 H 3.392104 7.810214 4.588059 6.932725 6.068783 43 H 2.137154 7.923263 3.976926 6.554193 4.568834 44 H 2.783453 5.160955 2.709679 3.634159 2.581676 45 H 4.090475 4.596331 3.803753 2.544774 3.047871 46 H 4.263420 7.280280 6.127752 2.638588 3.063296 47 H 4.439474 8.510906 6.752203 3.891683 2.521594 48 H 3.086877 7.768250 5.615343 3.736385 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326264 0.000000 38 H 4.728698 2.465039 0.000000 39 H 6.301508 4.961918 4.303815 0.000000 40 H 4.753759 4.299854 4.961626 2.480207 0.000000 41 H 8.194091 8.743667 10.009824 7.271432 5.399527 42 H 11.085374 12.184580 13.843417 11.519479 9.460413 43 H 9.704454 11.105234 13.066661 11.492392 9.196656 44 H 5.979320 7.016329 8.971288 8.255940 6.075152 45 H 4.761593 5.418948 7.242068 6.629294 4.570304 46 H 5.819881 6.867585 8.431878 6.314196 3.971948 47 H 5.435453 7.015269 8.902938 7.514310 5.115212 48 H 6.733489 8.114481 9.912027 8.024140 5.638450 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525686 0.000000 44 H 4.446838 5.933773 4.492471 0.000000 45 H 4.541885 7.159918 6.058755 1.774487 0.000000 46 H 3.526082 6.463853 6.099977 4.760915 4.392311 47 H 4.919925 6.935395 6.024054 4.927444 4.838892 48 H 3.562826 5.198338 4.597863 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738683 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695431430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151661944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000017 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2920 2758. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2293 2119. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000414 -0.000003247 -0.000002086 2 9 -0.000000070 -0.000001642 -0.000001192 3 9 0.000002725 0.000003027 0.000001363 4 8 0.000000865 0.000000716 0.000000177 5 7 -0.000001876 0.000001042 0.000000828 6 7 -0.000002281 0.000001633 0.000001683 7 7 -0.000002698 0.000002668 0.000002260 8 7 0.000000321 -0.000001188 -0.000000347 9 7 -0.000000288 0.000001647 0.000001178 10 6 -0.000003041 0.000001886 0.000002532 11 6 -0.000002577 0.000001102 0.000001805 12 6 -0.000001614 -0.000000879 0.000000033 13 6 0.000000578 0.000000539 -0.000000248 14 6 0.000000434 -0.000002142 -0.000001058 15 6 0.000002705 -0.000000703 -0.000001144 16 6 0.000000577 -0.000001496 -0.000001273 17 6 -0.000000477 -0.000002795 -0.000002173 18 6 0.000000071 -0.000001631 -0.000001016 19 6 -0.000000140 0.000001108 0.000000993 20 6 -0.000000036 -0.000000963 -0.000000664 21 6 -0.000001061 -0.000001326 -0.000001085 22 6 -0.000000915 -0.000000826 -0.000000301 23 6 -0.000000333 0.000000442 0.000000266 24 6 0.000000687 0.000000940 0.000000585 25 6 0.000000242 0.000000437 0.000000051 26 6 0.000000472 0.000000301 0.000000145 27 6 0.000001667 0.000001529 0.000000586 28 6 0.000001540 0.000001974 0.000001321 29 6 0.000001530 0.000001246 0.000000345 30 6 0.000000791 0.000000020 -0.000000083 31 6 -0.000000051 -0.000000218 -0.000000006 32 1 -0.000003113 0.000003198 0.000002945 33 1 -0.000002263 0.000000954 0.000001165 34 1 0.000000506 0.000000576 0.000000307 35 1 0.000000421 -0.000001815 -0.000001557 36 1 -0.000000943 -0.000003525 -0.000002299 37 1 -0.000001654 -0.000002380 -0.000001181 38 1 -0.000001733 -0.000001153 -0.000000329 39 1 0.000001246 0.000001852 0.000000940 40 1 0.000001361 0.000000628 0.000000223 41 1 0.000001645 0.000002091 0.000001043 42 1 0.000001735 0.000001596 0.000000671 43 1 0.000000466 -0.000000562 -0.000000568 44 1 -0.000001942 -0.000000950 -0.000000327 45 1 -0.000001811 -0.000000593 0.000000004 46 1 0.000002908 -0.000000316 -0.000001000 47 1 0.000002943 -0.000001957 -0.000002127 48 1 0.000002894 -0.000000840 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003525 RMS 0.000001502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000102 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 DE= 2.00D-11 DEPred=-2.08D-11 R=-9.63D-01 Trust test=-9.63D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00323 0.00350 0.00384 0.00857 Eigenvalues --- 0.01001 0.01170 0.01417 0.01628 0.01651 Eigenvalues --- 0.01813 0.01889 0.02044 0.02065 0.02121 Eigenvalues --- 0.02126 0.02144 0.02170 0.02182 0.02188 Eigenvalues --- 0.02190 0.02199 0.02215 0.02218 0.02220 Eigenvalues --- 0.02231 0.02243 0.02250 0.02301 0.02454 Eigenvalues --- 0.02474 0.02501 0.02652 0.03266 0.04308 Eigenvalues --- 0.04609 0.04875 0.04918 0.05450 0.05520 Eigenvalues --- 0.05644 0.05753 0.05890 0.06213 0.07019 Eigenvalues --- 0.07363 0.08281 0.08671 0.09324 0.12582 Eigenvalues --- 0.14784 0.15216 0.15673 0.15904 0.15984 Eigenvalues --- 0.15999 0.16001 0.16005 0.16005 0.16014 Eigenvalues --- 0.16026 0.16049 0.16213 0.16466 0.18353 Eigenvalues --- 0.19146 0.19950 0.21279 0.22004 0.22123 Eigenvalues --- 0.22734 0.22973 0.23261 0.23543 0.23736 Eigenvalues --- 0.24149 0.24642 0.24883 0.24955 0.25003 Eigenvalues --- 0.25035 0.25245 0.25553 0.25898 0.26595 Eigenvalues --- 0.26638 0.27499 0.29161 0.30499 0.30578 Eigenvalues --- 0.31110 0.33103 0.33700 0.34427 0.34487 Eigenvalues --- 0.34595 0.34652 0.34709 0.34996 0.35292 Eigenvalues --- 0.35361 0.35384 0.35415 0.35429 0.35458 Eigenvalues --- 0.35647 0.35924 0.35940 0.36201 0.36815 Eigenvalues --- 0.40291 0.41004 0.41195 0.41973 0.42367 Eigenvalues --- 0.42951 0.43662 0.45378 0.46111 0.46456 Eigenvalues --- 0.46527 0.46873 0.46981 0.47248 0.47644 Eigenvalues --- 0.47797 0.47911 0.48533 0.50270 0.50636 Eigenvalues --- 0.52163 0.52609 0.54034 0.55748 0.58987 Eigenvalues --- 0.64501 0.66474 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.38683578D-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= 2.62185814D-03 Quartic linear search produced a step of -0.70235. Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 0.00000 3.28296 R2 3.24265 -0.00000 -0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 0.00000 2.65079 R6 1.84584 0.00000 -0.00000 0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 0.00000 2.49433 R13 2.46281 0.00000 -0.00000 0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 -0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 -0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 -0.00000 0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 0.00000 2.70165 R33 2.65057 -0.00000 -0.00000 0.00000 -0.00000 2.65057 R34 2.65004 -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 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.068435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974800 6.693974 2 9 0 -2.038128 10.787583 2.824714 3 9 0 2.440946 9.512467 0.035169 4 8 0 1.047966 8.396770 4.481100 5 7 0 1.087945 11.138987 5.108308 6 7 0 2.083361 10.848637 5.971072 7 7 0 2.747607 12.428228 4.491602 8 7 0 -0.526358 7.362085 6.472248 9 7 0 3.815194 4.285612 11.925227 10 6 0 3.051657 11.648973 5.561528 11 6 0 1.503441 12.072351 4.231497 12 6 0 -0.148079 10.400036 5.135557 13 6 0 -0.088707 9.166191 4.191894 14 6 0 -1.387573 8.313193 4.362778 15 6 0 -1.368402 7.090117 3.438880 16 6 0 -1.515884 7.867164 5.790907 17 6 0 -2.201037 7.295017 8.054206 18 6 0 -0.886084 7.039123 7.760471 19 6 0 3.019300 4.756720 11.220317 20 6 0 0.115068 6.461040 8.663560 21 6 0 -0.087277 6.431120 10.051187 22 6 0 0.859983 5.870683 10.893295 23 6 0 2.038729 5.334188 10.354920 24 6 0 2.256667 5.367993 8.970768 25 6 0 1.300296 5.927597 8.137031 26 6 0 0.048404 9.649376 2.757046 27 6 0 1.189590 9.340264 2.017449 28 6 0 1.330598 9.824674 0.724675 29 6 0 0.366472 10.621251 0.122431 30 6 0 -0.777356 10.936645 0.850034 31 6 0 -0.915589 10.450050 2.140769 32 1 0 4.011459 11.675334 6.058961 33 1 0 0.873583 12.455470 3.441216 34 1 0 0.878917 7.970454 5.343520 35 1 0 -2.246653 8.942983 4.115820 36 1 0 -2.738714 7.101031 8.971625 37 1 0 -0.983914 6.867228 10.480750 38 1 0 0.701025 5.852561 11.966629 39 1 0 3.171256 4.953713 8.558865 40 1 0 1.460919 5.950243 7.064512 41 1 0 1.965241 8.729728 2.462910 42 1 0 0.512653 10.983703 -0.889364 43 1 0 -1.563614 11.555344 0.430267 44 1 0 -0.969563 11.061133 4.855774 45 1 0 -0.295172 10.072932 6.166293 46 1 0 -0.483391 6.483232 3.642200 47 1 0 -2.259513 6.476102 3.593538 48 1 0 -1.340544 7.402890 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629169 4.240705 4.790770 0.000000 5 N 5.404229 3.887238 5.496628 2.813315 0.000000 6 N 5.880669 5.185553 6.094929 3.050198 1.348895 7 N 7.594303 5.326677 5.334370 4.375105 2.190194 8 N 2.554236 5.227236 7.407093 2.741120 4.327967 9 N 9.347171 12.623642 13.060707 8.942829 10.043755 10 C 7.166389 5.842778 5.956364 3.969751 2.078860 11 C 6.565015 4.021489 5.004107 3.712096 1.346330 12 C 4.052352 3.010394 5.788332 2.423203 1.440328 13 C 4.016547 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901188 2.439844 3.830028 15 C 3.745350 3.807491 5.653686 2.938094 5.021352 16 C 1.737269 4.195222 7.175797 2.927355 4.236826 17 C 1.715935 6.290639 9.527332 4.953480 5.854214 18 C 2.542637 6.303956 8.767375 4.042033 5.266843 19 C 8.187103 11.508042 12.167957 7.909056 9.045447 20 C 3.981206 7.579403 9.442990 4.702161 5.955627 21 C 4.702656 8.660629 10.779946 6.014850 6.926558 22 C 6.077076 9.883165 11.561183 6.894397 7.827712 23 C 6.762003 10.152057 11.140783 6.697968 7.882043 24 C 6.290518 9.251551 9.851678 5.549015 7.041937 25 C 4.973160 7.936325 8.932668 4.418859 6.031322 26 C 5.250953 2.377754 3.626516 2.353828 2.971198 27 C 6.422946 3.628301 2.350528 2.641934 3.577589 28 C 7.600969 4.084810 1.343788 4.028587 4.582852 29 C 7.841916 3.621063 2.353818 4.940723 5.064340 30 C 6.917146 2.347579 3.612445 4.792433 4.653299 31 C 5.584531 1.357130 4.071725 3.680850 3.646240 32 H 7.950021 6.917077 6.590188 4.692645 3.120632 33 H 6.755083 3.411742 4.766451 4.193426 2.135012 34 H 4.103580 4.773862 5.744244 0.976776 3.184120 35 H 2.854103 2.261191 6.240963 3.359508 4.114245 36 H 2.453040 7.201805 10.606798 6.015206 6.773007 37 H 4.428906 8.665762 11.306508 6.516428 7.169634 38 H 6.780369 10.743929 12.600873 7.913692 8.667905 39 H 7.116238 9.698052 9.693761 5.743794 7.382692 40 H 4.909276 7.322505 7.941132 3.581905 5.557779 41 H 6.564035 4.515821 2.594784 2.241728 3.684062 42 H 8.880976 4.509914 2.595691 5.985037 6.027201 43 H 7.355697 2.558905 4.512865 5.762481 5.393346 44 H 4.124465 2.311248 6.104767 3.362980 2.074409 45 H 3.460567 3.835984 6.737296 2.730095 2.041768 46 H 4.225130 4.648971 5.544248 2.590451 5.127828 47 H 3.521553 4.385085 6.631427 3.926340 5.936539 48 H 4.645037 3.482838 4.929891 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383817 6.348828 0.000000 9 N 9.029092 11.077036 7.618972 0.000000 10 C 1.321310 1.358097 5.657651 9.762107 0.000000 11 C 2.204519 1.319944 5.597112 11.187985 2.084516 12 C 2.424593 3.593499 3.340507 9.959585 3.461156 13 C 3.273222 4.333058 2.940468 9.943085 4.231075 14 C 4.589387 5.835223 2.469041 10.024013 5.680774 15 C 5.696765 6.822403 3.159799 10.332134 6.695201 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943377 7.970639 2.304699 7.761209 7.263688 18 C 5.150917 7.275415 1.375945 6.857772 6.449176 19 C 8.095802 10.207912 6.473312 1.162879 8.917740 20 C 5.511322 7.742275 2.454619 5.390908 6.720178 21 C 6.393236 8.655106 3.724015 4.831616 7.565443 22 C 7.106685 9.356613 4.867430 3.508647 8.162096 23 C 7.044803 9.230732 5.076137 2.592529 7.992442 24 C 6.250253 8.375612 4.238423 3.511323 7.190663 25 C 5.433342 7.592238 2.857608 4.834383 6.514186 26 C 3.988638 4.244573 4.400543 11.270058 4.569796 27 C 4.324945 4.252573 5.167486 11.428359 4.621464 28 C 5.398131 4.793344 6.522823 12.739968 5.448418 29 C 6.099673 5.293829 7.193016 13.832570 6.152252 30 C 5.866556 5.283105 6.667067 13.710859 6.112849 31 C 4.880962 4.781067 5.333736 12.494648 5.373830 32 H 2.099694 2.149602 6.274289 9.437139 1.081367 33 H 3.231972 2.148492 6.090120 12.139938 3.144864 34 H 3.182521 4.908108 1.902350 8.094359 4.277830 35 H 5.081584 6.101703 3.318345 10.928126 6.122462 36 H 6.804431 8.862808 3.348067 7.720367 8.114243 37 H 6.752555 8.984368 4.064767 5.637615 7.959250 38 H 7.925802 10.163855 5.828667 3.486415 8.952608 39 H 6.529189 8.520005 4.881247 3.491906 7.336541 40 H 5.057401 7.087999 2.508653 5.651563 6.104501 41 H 4.100113 4.290291 4.914601 10.616399 4.393601 42 H 7.039243 6.003039 8.269764 14.831890 6.964420 43 H 6.670860 5.986902 7.427305 14.625823 6.902125 44 H 3.257205 3.977301 4.061081 10.898566 4.124785 45 H 2.509432 4.196489 2.737837 9.140761 3.748454 46 H 5.573923 6.819370 2.963680 9.587278 6.547157 47 H 6.605473 7.829788 3.475020 10.541222 7.670730 48 H 6.033846 6.809997 4.161059 11.277624 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152565 4.730147 4.783375 3.914721 4.694305 18 C 6.595216 4.327882 4.230245 3.663204 4.348722 19 C 10.230342 8.882770 8.860128 8.893530 9.232954 20 C 7.284063 5.294501 5.230216 4.917837 5.467513 21 C 8.259701 6.318181 6.466214 6.131147 6.767433 22 C 9.124379 7.394781 7.527893 7.325641 7.875343 23 C 9.120618 7.595175 7.562613 7.517963 7.907176 24 C 8.244784 6.768538 6.539474 6.571777 6.834370 25 C 7.283713 5.577575 5.289795 5.211592 5.526846 26 C 3.187780 2.501881 1.520215 2.534914 3.003671 27 C 3.530554 3.554585 2.528351 3.632797 3.691470 28 C 4.168899 4.687579 3.803897 4.786316 4.704179 29 C 4.503644 5.044316 4.345678 5.136569 5.145631 30 C 4.233929 4.364590 3.844057 4.426538 4.674103 31 C 3.585346 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447563 5.156850 6.582597 7.538696 33 H 1.080761 2.852962 3.508401 4.808385 5.814939 34 H 4.295601 2.645910 1.921543 2.493252 3.074588 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073334 5.684210 5.842367 4.953422 5.699925 37 H 8.504905 6.461458 6.755467 6.299471 7.055880 38 H 9.958009 8.250094 8.488247 8.260479 8.862087 39 H 8.496042 7.238747 6.887871 7.048133 7.168470 40 H 6.745961 5.109833 4.582095 4.582227 4.738098 41 H 3.809762 3.794613 2.720035 3.876127 3.841095 42 H 5.328230 6.089081 5.429933 6.190919 6.118176 43 H 4.911565 5.047596 4.693958 5.099723 5.387774 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033518 2.501027 3.717701 1.402621 22 C 5.972022 4.411236 3.772080 2.451633 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720222 10.217204 6.712438 27 C 4.871202 7.219545 6.525793 10.442677 7.322249 28 C 6.131966 8.520189 7.885137 11.776857 8.707321 29 C 6.577224 8.976022 8.528786 12.829392 9.503759 30 C 5.863392 8.196854 7.934522 12.654993 9.048682 31 C 4.511669 6.824613 6.573914 11.416459 7.715002 32 H 6.717554 7.858962 6.955251 8.688567 7.011038 33 H 5.681827 7.573852 7.147671 11.152994 7.986327 34 H 2.438421 4.158142 3.134367 7.031789 3.726185 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748182 2.727459 4.585513 2.162159 38 H 6.863881 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892629 7.118908 6.249188 9.674090 6.856978 42 H 7.645509 10.047784 9.609153 13.845685 10.576905 43 H 6.507028 8.756776 8.636387 13.551737 9.826343 44 H 3.372593 5.092163 4.961935 9.806327 6.069309 45 H 2.548817 3.861780 3.477726 8.049285 4.410261 46 H 2.756493 4.803655 4.175085 8.525113 5.056946 47 H 2.704897 4.535592 4.423419 9.433446 5.598570 48 H 3.435119 5.728405 5.400112 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973711 9.007537 8.961580 7.862378 6.660563 27 C 8.639124 9.535580 9.288870 8.078753 7.007699 28 C 10.025487 10.920456 10.649296 9.419005 8.374434 29 C 10.786254 11.782316 11.638440 10.462438 9.334679 30 C 10.268261 11.367144 11.386866 10.303471 9.083366 31 C 8.911375 10.036432 10.117920 9.085119 7.830574 32 H 7.761397 8.185143 7.909302 7.165226 6.686199 33 H 8.994874 9.944501 9.993474 9.095120 8.052695 34 H 5.046306 5.933751 5.780067 4.672036 3.486334 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940128 4.261126 5.278182 5.287463 4.288018 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190139 8.970347 8.591793 7.330648 6.363155 42 H 11.865141 12.848917 12.675955 11.480418 10.375953 43 H 10.999970 12.151714 12.254729 11.216863 9.963319 44 H 7.014824 8.169435 8.490484 7.730044 6.501700 45 H 5.329016 6.429450 6.741467 6.042633 4.859334 46 H 6.421428 7.399882 7.262368 6.094695 4.867625 47 H 6.813359 7.961422 8.092906 7.109035 5.797967 48 H 7.821817 8.914312 8.894373 7.769376 6.492912 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541926 5.454293 6.250325 7.045524 7.114164 33 H 3.003860 3.439693 3.809140 3.825684 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045833 5.007391 5.058869 4.098644 36 H 7.272075 8.294957 9.591126 10.017103 9.193427 37 H 8.274154 9.081162 10.453920 11.100045 10.457223 38 H 9.982892 10.554097 11.939664 12.772524 12.313091 39 H 8.090893 8.121512 9.406849 10.543302 10.526780 40 H 5.850901 6.085944 7.431133 8.438520 8.276099 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887284 4.937917 4.012281 45 H 3.452595 4.467016 5.684713 6.104645 5.407506 46 H 3.330280 3.687996 4.792467 5.498567 5.264551 47 H 4.011965 4.752241 5.686141 6.010544 5.442431 48 H 2.666320 3.208607 3.972333 4.292074 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985634 4.160224 0.000000 34 H 4.430154 4.904163 4.871772 0.000000 35 H 2.818476 7.099684 4.746423 3.496034 0.000000 36 H 7.823062 8.658678 8.503183 5.196758 5.216680 37 H 9.077255 8.223373 9.177896 5.574798 6.812900 38 H 10.968039 8.931081 10.784751 6.955767 8.937266 39 H 9.386372 7.220502 9.367283 4.969304 8.062795 40 H 7.080911 6.347681 7.469352 2.716945 5.603335 41 H 3.370826 5.078896 4.003743 3.170885 4.529640 42 H 3.392104 7.810200 4.588061 6.932725 6.068787 43 H 2.137154 7.923259 3.976930 6.554193 4.568837 44 H 2.783449 5.160957 2.709675 3.634154 2.581677 45 H 4.090474 4.596334 3.803751 2.544770 3.047869 46 H 4.263418 7.280270 6.127757 2.638598 3.063296 47 H 4.439474 8.510899 6.752210 3.891692 2.521596 48 H 3.086876 7.768243 5.615349 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326251 0.000000 38 H 4.728693 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743694 10.009846 7.271412 5.399502 42 H 11.085379 12.184604 13.843434 11.519461 9.460395 43 H 9.704460 11.105255 13.066674 11.492372 9.196639 44 H 5.979342 7.016366 8.971307 8.255897 6.075110 45 H 4.761615 5.418989 7.242088 6.629248 4.570254 46 H 5.819874 6.867586 8.431887 6.314227 3.971982 47 H 5.435438 7.015256 8.902935 7.514346 5.115251 48 H 6.733480 8.114481 9.912032 8.024162 5.638473 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933766 4.492467 0.000000 45 H 4.541885 7.159915 6.058753 1.774487 0.000000 46 H 3.526083 6.463854 6.099976 4.760914 4.392314 47 H 4.919928 6.935400 6.024056 4.927446 4.838894 48 H 3.562832 5.198343 4.597863 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696226658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152457292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= 0.000003 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000011 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3027 2456. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000356 -0.000003193 -0.000002213 2 9 -0.000000372 -0.000001521 -0.000000963 3 9 0.000002518 0.000003085 0.000001536 4 8 0.000000725 0.000000864 0.000000444 5 7 -0.000002073 0.000000737 0.000001053 6 7 -0.000002418 0.000001434 0.000001627 7 7 -0.000002856 0.000002356 0.000002374 8 7 0.000000385 -0.000001026 -0.000000702 9 7 -0.000000263 0.000001647 0.000001231 10 6 -0.000002862 0.000002419 0.000002388 11 6 -0.000002416 0.000001315 0.000001526 12 6 -0.000001453 -0.000000319 0.000000121 13 6 0.000000191 -0.000000146 -0.000000133 14 6 0.000000904 -0.000001228 -0.000001145 15 6 0.000002548 -0.000001068 -0.000001396 16 6 0.000000438 -0.000001770 -0.000001235 17 6 -0.000000454 -0.000002878 -0.000001871 18 6 -0.000000053 -0.000001586 -0.000001156 19 6 -0.000000064 0.000000990 0.000000998 20 6 -0.000000186 -0.000000910 -0.000000613 21 6 -0.000001030 -0.000001352 -0.000000837 22 6 -0.000001196 -0.000000675 -0.000000207 23 6 -0.000000259 0.000000444 0.000000305 24 6 0.000000613 0.000000944 0.000000300 25 6 0.000000543 0.000000279 0.000000003 26 6 0.000000684 0.000000370 0.000000075 27 6 0.000001408 0.000001531 0.000000731 28 6 0.000001803 0.000001950 0.000000911 29 6 0.000001465 0.000001225 0.000000489 30 6 0.000000724 0.000000044 -0.000000149 31 6 0.000000391 -0.000000386 -0.000000362 32 1 -0.000003177 0.000003134 0.000003011 33 1 -0.000002235 0.000000931 0.000001218 34 1 0.000000555 0.000000497 0.000000198 35 1 0.000000446 -0.000002008 -0.000001531 36 1 -0.000000936 -0.000003521 -0.000002237 37 1 -0.000001643 -0.000002301 -0.000001193 38 1 -0.000001676 -0.000001133 -0.000000317 39 1 0.000001279 0.000001804 0.000000976 40 1 0.000001288 0.000000637 0.000000172 41 1 0.000001691 0.000002125 0.000001058 42 1 0.000001779 0.000001580 0.000000657 43 1 0.000000444 -0.000000564 -0.000000507 44 1 -0.000001889 -0.000001028 -0.000000242 45 1 -0.000001816 -0.000000721 -0.000000058 46 1 0.000002955 -0.000000320 -0.000000962 47 1 0.000002988 -0.000001889 -0.000002077 48 1 0.000002917 -0.000000802 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000030 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 36 DE= -3.27D-11 DEPred=-3.07D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00287 0.00333 0.00390 0.00849 Eigenvalues --- 0.01007 0.01189 0.01413 0.01605 0.01649 Eigenvalues --- 0.01808 0.01887 0.02041 0.02065 0.02124 Eigenvalues --- 0.02127 0.02148 0.02170 0.02178 0.02190 Eigenvalues --- 0.02192 0.02200 0.02214 0.02218 0.02221 Eigenvalues --- 0.02234 0.02243 0.02253 0.02299 0.02457 Eigenvalues --- 0.02480 0.02503 0.02659 0.03271 0.04347 Eigenvalues --- 0.04596 0.04884 0.04967 0.05450 0.05533 Eigenvalues --- 0.05652 0.05754 0.05918 0.06210 0.07160 Eigenvalues --- 0.07370 0.08282 0.08618 0.09350 0.12589 Eigenvalues --- 0.14795 0.15204 0.15685 0.15903 0.15985 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16015 Eigenvalues --- 0.16031 0.16050 0.16205 0.16432 0.18368 Eigenvalues --- 0.19154 0.19865 0.21362 0.22013 0.22156 Eigenvalues --- 0.22830 0.22983 0.23260 0.23541 0.23743 Eigenvalues --- 0.24187 0.24603 0.24896 0.24959 0.24999 Eigenvalues --- 0.25044 0.25300 0.25547 0.25897 0.26570 Eigenvalues --- 0.26764 0.27482 0.29163 0.30482 0.30627 Eigenvalues --- 0.31136 0.33081 0.33733 0.34426 0.34492 Eigenvalues --- 0.34604 0.34646 0.34718 0.34999 0.35294 Eigenvalues --- 0.35361 0.35385 0.35422 0.35429 0.35458 Eigenvalues --- 0.35647 0.35921 0.35942 0.36208 0.36795 Eigenvalues --- 0.40344 0.41124 0.41262 0.42003 0.42362 Eigenvalues --- 0.42950 0.43736 0.45380 0.46092 0.46467 Eigenvalues --- 0.46523 0.46876 0.46998 0.47243 0.47636 Eigenvalues --- 0.47842 0.47993 0.48578 0.50451 0.50658 Eigenvalues --- 0.52208 0.52577 0.54057 0.55735 0.58975 Eigenvalues --- 0.64509 0.66543 1.26399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-9.24615433D-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= 2.62065712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.03018 D103 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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=-3.516202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996076 7.974813 6.693978 2 9 0 -2.038129 10.787577 2.824710 3 9 0 2.440951 9.512470 0.035172 4 8 0 1.047970 8.396777 4.481105 5 7 0 1.087936 11.138994 5.108310 6 7 0 2.083349 10.848653 5.971079 7 7 0 2.747595 12.428241 4.491606 8 7 0 -0.526356 7.362081 6.472246 9 7 0 3.815188 4.285589 11.925221 10 6 0 3.051643 11.648992 5.561537 11 6 0 1.503432 12.072357 4.231496 12 6 0 -0.148084 10.400039 5.135556 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387569 8.313190 4.362777 15 6 0 -1.368390 7.090113 3.438881 16 6 0 -1.515882 7.867164 5.790906 17 6 0 -2.201030 7.295030 8.054209 18 6 0 -0.886080 7.039127 7.760471 19 6 0 3.019296 4.756702 11.220312 20 6 0 0.115071 6.461039 8.663559 21 6 0 -0.087263 6.431142 10.051187 22 6 0 0.859995 5.870699 10.893295 23 6 0 2.038727 5.334177 10.354916 24 6 0 2.256653 5.367959 8.970761 25 6 0 1.300284 5.927569 8.137026 26 6 0 0.048407 9.649376 2.757047 27 6 0 1.189594 9.340267 2.017451 28 6 0 1.330601 9.824675 0.724677 29 6 0 0.366473 10.621247 0.122430 30 6 0 -0.777356 10.936640 0.850031 31 6 0 -0.915589 10.450046 2.140767 32 1 0 4.011443 11.675360 6.058975 33 1 0 0.873576 12.455470 3.441211 34 1 0 0.878918 7.970456 5.343522 35 1 0 -2.246651 8.942977 4.115815 36 1 0 -2.738706 7.101050 8.971631 37 1 0 -0.983889 6.867272 10.480753 38 1 0 0.701047 5.852595 11.966631 39 1 0 3.171231 4.953658 8.558856 40 1 0 1.460897 5.950199 7.064505 41 1 0 1.965246 8.729733 2.462914 42 1 0 0.512654 10.983697 -0.889366 43 1 0 -1.563616 11.555335 0.430262 44 1 0 -0.969571 11.061132 4.855772 45 1 0 -0.295178 10.072934 6.166293 46 1 0 -0.483378 6.483231 3.642205 47 1 0 -2.259500 6.476095 3.593538 48 1 0 -1.340531 7.402884 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878579 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629165 4.240705 4.790771 0.000000 5 N 5.404215 3.887236 5.496632 2.813315 0.000000 6 N 5.880655 5.185552 6.094937 3.050202 1.348895 7 N 7.594288 5.326676 5.334375 4.375105 2.190194 8 N 2.554237 5.227237 7.407092 2.741120 4.327972 9 N 9.347171 12.623647 13.060708 8.942831 10.043772 10 C 7.166374 5.842777 5.956374 3.969754 2.078860 11 C 6.565002 4.021487 5.004109 3.712094 1.346330 12 C 4.052339 3.010393 5.788334 2.423202 1.440328 13 C 4.016541 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901187 2.439844 3.830028 15 C 3.745358 3.807493 5.653684 2.938094 5.021352 16 C 1.737268 4.195221 7.175795 2.927354 4.236824 17 C 1.715935 6.290635 9.527329 4.953476 5.854202 18 C 2.542637 6.303954 8.767372 4.042030 5.266841 19 C 8.187102 11.508046 12.167957 7.909057 9.045462 20 C 3.981205 7.579403 9.442988 4.702159 5.955630 21 C 4.702656 8.660623 10.779936 6.014840 6.926544 22 C 6.077076 9.883161 11.561175 6.894388 7.827704 23 C 6.762002 10.152060 11.140783 6.697968 7.882055 24 C 6.290516 9.251560 9.851685 5.549024 7.041966 25 C 4.973159 7.936333 8.932675 4.418870 6.031349 26 C 5.250948 2.377754 3.626516 2.353828 2.971198 27 C 6.422943 3.628301 2.350528 2.641935 3.577592 28 C 7.600966 4.084810 1.343788 4.028588 4.582855 29 C 7.841912 3.621063 2.353818 4.940724 5.064343 30 C 6.917142 2.347579 3.612445 4.792433 4.653300 31 C 5.584526 1.357130 4.071725 3.680850 3.646240 32 H 7.950006 6.917076 6.590200 4.692649 3.120632 33 H 6.755071 3.411739 4.766447 4.193421 2.135012 34 H 4.103575 4.773861 5.744244 0.976776 3.184125 35 H 2.854102 2.261191 6.240961 3.359508 4.114245 36 H 2.453040 7.201800 10.606795 6.015201 6.772993 37 H 4.428906 8.665748 11.306492 6.516411 7.169603 38 H 6.780369 10.743922 12.600860 7.913680 8.667888 39 H 7.116237 9.698066 9.693775 5.743811 7.382735 40 H 4.909273 7.322519 7.941147 3.581929 5.557824 41 H 6.564032 4.515820 2.594784 2.241729 3.684064 42 H 8.880973 4.509914 2.595691 5.985038 6.027203 43 H 7.355692 2.558905 4.512865 5.762481 5.393347 44 H 4.124450 2.311247 6.104769 3.362980 2.074409 45 H 3.460551 3.835983 6.737297 2.730093 2.041768 46 H 4.225137 4.648972 5.544248 2.590451 5.127828 47 H 3.521566 4.385086 6.631424 3.926341 5.936539 48 H 4.645044 3.482841 4.929887 3.325333 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383824 6.348832 0.000000 9 N 9.029113 11.077056 7.618972 0.000000 10 C 1.321310 1.358097 5.657657 9.762130 0.000000 11 C 2.204519 1.319944 5.597115 11.188001 2.084516 12 C 2.424593 3.593499 3.340511 9.959597 3.461156 13 C 3.273224 4.333058 2.940469 9.943089 4.231077 14 C 4.589388 5.835223 2.469040 10.024012 5.680775 15 C 5.696767 6.822403 3.159793 10.332125 6.695203 16 C 4.677200 6.377213 1.303263 8.881317 5.934401 17 C 5.943364 7.970627 2.304699 7.761208 7.263675 18 C 5.150915 7.275413 1.375945 6.857771 6.449173 19 C 8.095820 10.207929 6.473312 1.162879 8.917760 20 C 5.511326 7.742278 2.454619 5.390908 6.720182 21 C 6.393219 8.655089 3.724013 4.831617 7.565425 22 C 7.106675 9.356603 4.867429 3.508648 8.162085 23 C 7.044818 9.230745 5.076137 2.592529 7.992457 24 C 6.250290 8.375646 4.238424 3.511323 7.190702 25 C 5.433377 7.592268 2.857609 4.834383 6.514222 26 C 3.988641 4.244573 4.400543 11.270061 4.569799 27 C 4.324952 4.252575 5.167485 11.428361 4.621471 28 C 5.398139 4.793348 6.522822 12.739970 5.448426 29 C 6.099678 5.293833 7.193016 13.832573 6.152259 30 C 5.866559 5.283107 6.667067 13.710863 6.112853 31 C 4.880964 4.781068 5.333736 12.494652 5.373832 32 H 2.099694 2.149602 6.274296 9.437164 1.081367 33 H 3.231972 2.148492 6.090123 12.139953 3.144864 34 H 3.182531 4.908112 1.902349 8.094361 4.277838 35 H 5.081585 6.101703 3.318345 10.928128 6.122463 36 H 6.804414 8.862792 3.348067 7.720365 8.114226 37 H 6.752517 8.984332 4.064763 5.637616 7.959211 38 H 7.925781 10.163832 5.828665 3.486416 8.952584 39 H 6.529245 8.520058 4.881249 3.491906 7.336602 40 H 5.057458 7.088049 2.508656 5.651563 6.104559 41 H 4.100121 4.290294 4.914600 10.616401 4.393609 42 H 7.039249 6.003043 8.269763 14.831892 6.964427 43 H 6.670862 5.986903 7.427305 14.625827 6.902128 44 H 3.257204 3.977301 4.061085 10.898578 4.124784 45 H 2.509430 4.196488 2.737842 9.140773 3.748453 46 H 5.573926 6.819370 2.963672 9.587265 6.547160 47 H 6.605475 7.829787 3.475014 10.541209 7.670732 48 H 6.033849 6.809997 4.161054 11.277614 6.882419 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805029 3.914519 2.552397 1.532928 0.000000 16 C 5.406631 2.952255 2.506221 1.501652 2.481448 17 C 7.152554 4.730137 4.783371 3.914722 4.694309 18 C 6.595213 4.327880 4.230243 3.663203 4.348720 19 C 10.230357 8.882781 8.860132 8.893529 9.232944 20 C 7.284066 5.294503 5.230216 4.917836 5.467508 21 C 8.259687 6.318170 6.466206 6.131144 6.767431 22 C 9.124371 7.394775 7.527887 7.325639 7.875339 23 C 9.120630 7.595183 7.562615 7.517962 7.907167 24 C 8.244812 6.768558 6.539484 6.571778 6.834358 25 C 7.283739 5.577596 5.289805 5.211593 5.526834 26 C 3.187779 2.501881 1.520215 2.534914 3.003671 27 C 3.530554 3.554586 2.528351 3.632796 3.691469 28 C 4.168900 4.687581 3.803897 4.786315 4.704178 29 C 4.503645 5.044318 4.345678 5.136568 5.145630 30 C 4.233929 4.364591 3.844057 4.426537 4.674103 31 C 3.585345 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156853 6.582598 7.538699 33 H 1.080761 2.852962 3.508398 4.808382 5.814936 34 H 4.295604 2.645913 1.921544 2.493250 3.074582 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073320 5.684198 5.842362 4.953422 5.699930 37 H 8.504873 6.461434 6.755451 6.299465 7.055881 38 H 9.957991 8.250082 8.488237 8.260475 8.862084 39 H 8.496086 7.238778 6.887887 7.048135 7.168455 40 H 6.746004 5.109867 4.582115 4.582229 4.738082 41 H 3.809762 3.794615 2.720035 3.876127 3.841094 42 H 5.328231 6.089083 5.429933 6.190918 6.118174 43 H 4.911565 5.047596 4.693957 5.099722 5.387774 44 H 2.743727 1.090947 2.192590 2.822933 4.235048 45 H 3.313024 1.091353 2.182443 2.746395 4.181840 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033519 2.501027 3.717702 1.402621 22 C 5.972021 4.411236 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942126 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481440 3.719218 1.402341 26 C 3.850660 6.217945 5.720220 10.217206 6.712438 27 C 4.871201 7.219542 6.525791 10.442679 7.322247 28 C 6.131965 8.520186 7.885135 11.776859 8.707319 29 C 6.577223 8.976019 8.528784 12.829394 9.503758 30 C 5.863391 8.196850 7.934520 12.654996 9.048682 31 C 4.511668 6.824609 6.573912 11.416463 7.715001 32 H 6.717554 7.858948 6.955248 8.688589 7.011042 33 H 5.681824 7.573843 7.147669 11.153007 7.986329 34 H 2.438419 4.158137 3.134363 7.031791 3.726183 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824672 2.748185 2.727459 4.585514 2.162159 38 H 6.863879 5.080326 4.649582 2.670627 3.409378 39 H 6.174066 5.881997 4.631239 2.673055 3.409293 40 H 3.762715 4.024649 2.679260 4.596060 2.151553 41 H 4.892628 7.118906 6.249186 9.674090 6.856976 42 H 7.645507 10.047781 9.609151 13.845686 10.576903 43 H 6.507026 8.756772 8.636385 13.551740 9.826342 44 H 3.372590 5.092152 4.961933 9.806338 6.069311 45 H 2.548815 3.861768 3.477723 8.049297 4.410264 46 H 2.756492 4.803658 4.175081 8.525100 5.056938 47 H 2.704897 4.535600 4.423417 9.433434 5.598564 48 H 3.435119 5.728409 5.400110 10.195711 6.506955 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428897 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386694 0.000000 26 C 7.973702 9.007531 8.961581 7.862387 6.660572 27 C 8.639115 9.535573 9.288870 8.078761 7.007707 28 C 10.025478 10.920449 10.649297 9.419013 8.374442 29 C 10.786245 11.782309 11.638441 10.462446 9.334686 30 C 10.268253 11.367138 11.386867 10.303479 9.083374 31 C 8.911367 10.036427 10.117922 9.085128 7.830582 32 H 7.761377 8.185131 7.909318 7.165270 6.686238 33 H 8.994861 9.944493 9.993483 9.095144 8.052717 34 H 5.046296 5.933744 5.780068 4.672045 3.486345 35 H 6.797126 8.063769 8.385361 7.525357 6.151713 36 H 2.940131 4.261127 5.278180 5.287458 4.288014 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876930 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190129 8.970339 8.591792 7.330656 6.363163 42 H 11.865133 12.848911 12.675956 11.480425 10.375960 43 H 10.999962 12.151709 12.254731 11.216871 9.963327 44 H 7.014814 8.169430 8.490492 7.730063 6.501718 45 H 5.329005 6.429445 6.741476 6.042655 4.859357 46 H 6.421423 7.399875 7.262356 6.094679 4.867610 47 H 6.813360 7.961420 8.092896 7.109018 5.797950 48 H 7.821814 8.914307 8.894364 7.769365 6.492902 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541931 5.454302 6.250335 7.045532 7.114169 33 H 3.003856 3.439688 3.809136 3.825681 3.427337 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272071 8.294953 9.591123 10.017099 9.193423 37 H 8.274138 9.081146 10.453904 11.100029 10.457208 38 H 9.982882 10.554086 11.939652 12.772513 12.313082 39 H 8.090908 8.121528 9.406864 10.543316 10.526794 40 H 5.850918 6.085962 7.431149 8.438535 8.276114 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887287 4.937919 4.012282 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330281 3.687996 4.792467 5.498567 5.264552 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666320 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985630 4.160225 0.000000 34 H 4.430154 4.904171 4.871773 0.000000 35 H 2.818475 7.099685 4.746422 3.496033 0.000000 36 H 7.823058 8.658659 8.503172 5.196753 5.216681 37 H 9.077240 8.223330 9.177868 5.574782 6.812896 38 H 10.968030 8.931053 10.784735 6.955756 8.937264 39 H 9.386386 7.220571 9.367321 4.969320 8.062799 40 H 7.080926 6.347743 7.469388 2.716969 5.603339 41 H 3.370826 5.078906 4.003739 3.170886 4.529639 42 H 3.392104 7.810209 4.588058 6.932725 6.068785 43 H 2.137154 7.923262 3.976928 6.554193 4.568835 44 H 2.783450 5.160956 2.709677 3.634157 2.581677 45 H 4.090474 4.596332 3.803752 2.544773 3.047870 46 H 4.263419 7.280274 6.127753 2.638592 3.063296 47 H 4.439474 8.510902 6.752207 3.891687 2.521595 48 H 3.086877 7.768246 5.615346 3.736388 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326260 0.000000 38 H 4.728696 2.465038 0.000000 39 H 6.301510 4.961918 4.303815 0.000000 40 H 4.753762 4.299854 4.961626 2.480206 0.000000 41 H 8.194094 8.743677 10.009833 7.271427 5.399521 42 H 11.085376 12.184588 13.843423 11.519475 9.460409 43 H 9.704456 11.105240 13.066665 11.492387 9.196652 44 H 5.979329 7.016343 8.971295 8.255926 6.075139 45 H 4.761601 5.418962 7.242076 6.629280 4.570288 46 H 5.819878 6.867585 8.431882 6.314208 3.971960 47 H 5.435448 7.015264 8.902937 7.514322 5.115226 48 H 6.733485 8.114480 9.912029 8.024148 5.638459 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933768 4.492468 0.000000 45 H 4.541885 7.159917 6.058753 1.774487 0.000000 46 H 3.526083 6.463855 6.099977 4.760915 4.392312 47 H 4.919927 6.935398 6.024055 4.927445 4.838892 48 H 3.562828 5.198341 4.597864 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695606424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151836981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000398 -0.000003233 -0.000002133 2 9 -0.000000288 -0.000001546 -0.000001056 3 9 0.000002584 0.000003068 0.000001482 4 8 0.000000767 0.000000806 0.000000358 5 7 -0.000001984 0.000000847 0.000001030 6 7 -0.000002406 0.000001546 0.000001538 7 7 -0.000002761 0.000002558 0.000002339 8 7 0.000000315 -0.000001042 -0.000000574 9 7 -0.000000261 0.000001645 0.000001224 10 6 -0.000002882 0.000002142 0.000002503 11 6 -0.000002560 0.000001141 0.000001619 12 6 -0.000001490 -0.000000486 0.000000112 13 6 0.000000322 0.000000132 -0.000000157 14 6 0.000000735 -0.000001546 -0.000001151 15 6 0.000002609 -0.000000954 -0.000001305 16 6 0.000000557 -0.000001689 -0.000001328 17 6 -0.000000453 -0.000002860 -0.000001924 18 6 -0.000000069 -0.000001589 -0.000001134 19 6 -0.000000306 0.000001152 0.000000803 20 6 -0.000000143 -0.000000934 -0.000000604 21 6 -0.000000990 -0.000001395 -0.000000872 22 6 -0.000000961 -0.000000797 -0.000000287 23 6 -0.000000247 0.000000428 0.000000340 24 6 0.000000647 0.000000926 0.000000579 25 6 0.000000479 0.000000331 0.000000068 26 6 0.000000635 0.000000312 0.000000113 27 6 0.000001512 0.000001525 0.000000676 28 6 0.000001693 0.000001964 0.000001049 29 6 0.000001499 0.000001223 0.000000442 30 6 0.000000763 0.000000036 -0.000000140 31 6 0.000000217 -0.000000313 -0.000000252 32 1 -0.000003138 0.000003168 0.000002980 33 1 -0.000002238 0.000000950 0.000001193 34 1 0.000000559 0.000000540 0.000000211 35 1 0.000000432 -0.000001938 -0.000001524 36 1 -0.000000932 -0.000003516 -0.000002286 37 1 -0.000001655 -0.000002340 -0.000001182 38 1 -0.000001701 -0.000001150 -0.000000379 39 1 0.000001238 0.000001854 0.000000973 40 1 0.000001329 0.000000644 0.000000160 41 1 0.000001677 0.000002107 0.000001060 42 1 0.000001762 0.000001585 0.000000672 43 1 0.000000452 -0.000000561 -0.000000526 44 1 -0.000001900 -0.000001011 -0.000000271 45 1 -0.000001824 -0.000000678 -0.000000044 46 1 0.000002935 -0.000000319 -0.000000977 47 1 0.000002960 -0.000001918 -0.000002091 48 1 0.000002907 -0.000000813 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000049 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 37 DE= 0.00D+00 DEPred=-3.52D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00319 0.00343 0.00386 0.00854 Eigenvalues --- 0.01002 0.01178 0.01417 0.01623 0.01649 Eigenvalues --- 0.01812 0.01888 0.02043 0.02065 0.02124 Eigenvalues --- 0.02126 0.02145 0.02170 0.02182 0.02188 Eigenvalues --- 0.02190 0.02200 0.02215 0.02218 0.02220 Eigenvalues --- 0.02231 0.02243 0.02250 0.02301 0.02455 Eigenvalues --- 0.02479 0.02502 0.02655 0.03268 0.04318 Eigenvalues --- 0.04605 0.04879 0.04926 0.05446 0.05522 Eigenvalues --- 0.05646 0.05751 0.05896 0.06220 0.07053 Eigenvalues --- 0.07373 0.08282 0.08666 0.09327 0.12585 Eigenvalues --- 0.14832 0.15234 0.15688 0.15904 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16014 Eigenvalues --- 0.16027 0.16051 0.16212 0.16466 0.18362 Eigenvalues --- 0.19144 0.19908 0.21320 0.22010 0.22135 Eigenvalues --- 0.22743 0.22978 0.23261 0.23541 0.23760 Eigenvalues --- 0.24179 0.24628 0.24889 0.24956 0.25000 Eigenvalues --- 0.25020 0.25281 0.25545 0.25896 0.26617 Eigenvalues --- 0.26708 0.27526 0.29159 0.30513 0.30574 Eigenvalues --- 0.31125 0.33054 0.33706 0.34426 0.34482 Eigenvalues --- 0.34582 0.34649 0.34706 0.34998 0.35292 Eigenvalues --- 0.35360 0.35384 0.35418 0.35429 0.35457 Eigenvalues --- 0.35646 0.35924 0.35940 0.36181 0.36788 Eigenvalues --- 0.40432 0.41045 0.41271 0.41943 0.42362 Eigenvalues --- 0.42955 0.43700 0.45380 0.46092 0.46457 Eigenvalues --- 0.46524 0.46871 0.46988 0.47246 0.47629 Eigenvalues --- 0.47794 0.47900 0.48537 0.50435 0.50634 Eigenvalues --- 0.52143 0.52617 0.54040 0.55758 0.58986 Eigenvalues --- 0.64513 0.66530 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.00223229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62436372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24105 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.526234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996088 7.974785 6.693970 2 9 0 -2.038125 10.787591 2.824720 3 9 0 2.440938 9.512462 0.035163 4 8 0 1.047964 8.396765 4.481095 5 7 0 1.087954 11.138980 5.108306 6 7 0 2.083373 10.848623 5.971064 7 7 0 2.747619 12.428217 4.491597 8 7 0 -0.526358 7.362089 6.472251 9 7 0 3.815199 4.285633 11.925236 10 6 0 3.051671 11.648956 5.561519 11 6 0 1.503450 12.072346 4.231496 12 6 0 -0.148072 10.400034 5.135558 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387576 8.313196 4.362780 15 6 0 -1.368411 7.090123 3.438879 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201043 7.295001 8.054201 18 6 0 -0.886086 7.039119 7.760471 19 6 0 3.019303 4.756736 11.220325 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087292 6.431098 10.051186 22 6 0 0.859970 5.870666 10.893296 23 6 0 2.038730 5.334199 10.354925 24 6 0 2.256681 5.368025 8.970775 25 6 0 1.300308 5.927623 8.137037 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189585 9.340261 2.017445 28 6 0 1.330592 9.824672 0.724672 29 6 0 0.366468 10.621253 0.122431 30 6 0 -0.777357 10.936651 0.850037 31 6 0 -0.915589 10.450055 2.140772 32 1 0 4.011476 11.675311 6.058947 33 1 0 0.873591 12.455471 3.441220 34 1 0 0.878917 7.970452 5.343518 35 1 0 -2.246654 8.942990 4.115825 36 1 0 -2.738723 7.101009 8.971617 37 1 0 -0.983941 6.867185 10.480747 38 1 0 0.701002 5.852527 11.966628 39 1 0 3.171281 4.953767 8.558876 40 1 0 1.460941 5.950286 7.064520 41 1 0 1.965235 8.729721 2.462904 42 1 0 0.512648 10.983706 -0.889364 43 1 0 -1.563614 11.555353 0.430272 44 1 0 -0.969554 11.061135 4.855777 45 1 0 -0.295165 10.072930 6.166294 46 1 0 -0.483402 6.483234 3.642195 47 1 0 -2.259524 6.476110 3.593539 48 1 0 -1.340556 7.402897 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790770 0.000000 5 N 5.404245 3.887238 5.496627 2.813315 0.000000 6 N 5.880686 5.185553 6.094924 3.050195 1.348895 7 N 7.594319 5.326677 5.334368 4.375105 2.190194 8 N 2.554237 5.227235 7.407095 2.741121 4.327962 9 N 9.347172 12.623639 13.060712 8.942831 10.043743 10 C 7.166405 5.842777 5.956359 3.969749 2.078860 11 C 6.565030 4.021489 5.004108 3.712097 1.346330 12 C 4.052367 3.010395 5.788332 2.423203 1.440328 13 C 4.016553 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901188 2.439843 3.830028 15 C 3.745341 3.807490 5.653685 2.938094 5.021351 16 C 1.737269 4.195224 7.175797 2.927355 4.236828 17 C 1.715935 6.290644 9.527334 4.953485 5.854227 18 C 2.542637 6.303957 8.767377 4.042036 5.266847 19 C 8.187103 11.508040 12.167961 7.909058 9.045436 20 C 3.981206 7.579403 9.442993 4.702164 5.955625 21 C 4.702655 8.660635 10.779956 6.014861 6.926573 22 C 6.077075 9.883169 11.561194 6.894406 7.827721 23 C 6.762003 10.152055 11.140787 6.697970 7.882034 24 C 6.290519 9.251544 9.851674 5.549008 7.041911 25 C 4.973162 7.936318 8.932663 4.418851 6.031297 26 C 5.250957 2.377754 3.626516 2.353828 2.971197 27 C 6.422949 3.628301 2.350528 2.641934 3.577589 28 C 7.600971 4.084809 1.343788 4.028587 4.582851 29 C 7.841919 3.621063 2.353818 4.940723 5.064339 30 C 6.917150 2.347579 3.612445 4.792432 4.653298 31 C 5.584536 1.357130 4.071725 3.680850 3.646240 32 H 7.950037 6.917076 6.590181 4.692641 3.120632 33 H 6.755097 3.411742 4.766456 4.193428 2.135012 34 H 4.103584 4.773861 5.744244 0.976776 3.184116 35 H 2.854103 2.261192 6.240964 3.359508 4.114245 36 H 2.453039 7.201811 10.606800 6.015211 6.773023 37 H 4.428904 8.665774 11.306525 6.516446 7.169665 38 H 6.780367 10.743936 12.600888 7.913705 8.667924 39 H 7.116240 9.698040 9.693750 5.743780 7.382652 40 H 4.909278 7.322493 7.941118 3.581884 5.557737 41 H 6.564037 4.515821 2.594784 2.241728 3.684061 42 H 8.880979 4.509914 2.595691 5.985037 6.027200 43 H 7.355702 2.558905 4.512865 5.762481 5.393346 44 H 4.124482 2.311248 6.104766 3.362981 2.074409 45 H 3.460584 3.835984 6.737296 2.730096 2.041769 46 H 4.225121 4.648970 5.544247 2.590451 5.127828 47 H 3.521538 4.385084 6.631426 3.926340 5.936539 48 H 4.645028 3.482837 4.929890 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383811 6.348824 0.000000 9 N 9.029076 11.077021 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762090 0.000000 11 C 2.204519 1.319944 5.597108 11.187972 2.084516 12 C 2.424593 3.593499 3.340503 9.959576 3.461156 13 C 3.273219 4.333058 2.940467 9.943084 4.231073 14 C 4.589385 5.835223 2.469042 10.024015 5.680773 15 C 5.696762 6.822402 3.159804 10.332145 6.695199 16 C 4.677201 6.377216 1.303263 8.881318 5.934403 17 C 5.943392 7.970653 2.304699 7.761209 7.263703 18 C 5.150921 7.275419 1.375945 6.857772 6.449180 19 C 8.095788 10.207899 6.473313 1.162879 8.917725 20 C 5.511320 7.742274 2.454619 5.390909 6.720177 21 C 6.393254 8.655124 3.724016 4.831616 7.565463 22 C 7.106696 9.356626 4.867431 3.508648 8.162110 23 C 7.044792 9.230722 5.076138 2.592529 7.992430 24 C 6.250220 8.375582 4.238422 3.511323 7.190628 25 C 5.433310 7.592210 2.857606 4.834383 6.514155 26 C 3.988635 4.244572 4.400543 11.270058 4.569793 27 C 4.324941 4.252571 5.167487 11.428361 4.621460 28 C 5.398128 4.793342 6.522824 12.739971 5.448414 29 C 6.099670 5.293827 7.193017 13.832572 6.152249 30 C 5.866554 5.283104 6.667067 13.710859 6.112847 31 C 4.880960 4.781067 5.333736 12.494646 5.373828 32 H 2.099694 2.149602 6.274283 9.437119 1.081367 33 H 3.231972 2.148492 6.090118 12.139927 3.144864 34 H 3.182514 4.908104 1.902351 8.094360 4.277824 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804450 8.862826 3.348067 7.720369 8.114262 37 H 6.752592 8.984405 4.064769 5.637614 7.959290 38 H 7.925826 10.163879 5.828668 3.486415 8.952634 39 H 6.529138 8.519956 4.881245 3.491907 7.336485 40 H 5.057349 7.087952 2.508651 5.651563 6.104447 41 H 4.100109 4.290290 4.914602 10.616403 4.393597 42 H 7.039240 6.003037 8.269765 14.831892 6.964416 43 H 6.670859 5.986900 7.427305 14.625821 6.902123 44 H 3.257206 3.977300 4.061078 10.898557 4.124785 45 H 2.509433 4.196489 2.737831 9.140750 3.748455 46 H 5.573920 6.819369 2.963688 9.587293 6.547154 47 H 6.605471 7.829787 3.475026 10.541235 7.670728 48 H 6.033843 6.809996 4.161064 11.277635 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152577 4.730158 4.783380 3.914721 4.694300 18 C 6.595219 4.327885 4.230247 3.663205 4.348723 19 C 10.230331 8.882762 8.860128 8.893532 9.232964 20 C 7.284062 5.294499 5.230217 4.917839 5.467518 21 C 8.259716 6.318192 6.466223 6.131149 6.767435 22 C 9.124389 7.394787 7.527899 7.325644 7.875347 23 C 9.120610 7.595169 7.562612 7.517965 7.907185 24 C 8.244758 6.768519 6.539466 6.571778 6.834383 25 C 7.283689 5.577557 5.289786 5.211592 5.526857 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554584 2.528351 3.632797 3.691469 28 C 4.168900 4.687579 3.803897 4.786316 4.704179 29 C 4.503644 5.044316 4.345678 5.136570 5.145631 30 C 4.233929 4.364590 3.844057 4.426539 4.674102 31 C 3.585346 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508404 4.808386 5.814941 34 H 4.295599 2.645907 1.921543 2.493253 3.074591 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073349 5.684223 5.842372 4.953421 5.699918 37 H 8.504936 6.461482 6.755482 6.299475 7.055878 38 H 9.958029 8.250108 8.488257 8.260482 8.862089 39 H 8.496002 7.238718 6.887857 7.048132 7.168486 40 H 6.745921 5.109802 4.582078 4.582226 4.738115 41 H 3.809764 3.794614 2.720035 3.876127 3.841095 42 H 5.328230 6.089081 5.429933 6.190920 6.118175 43 H 4.911564 5.047596 4.693958 5.099724 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217953 5.720225 10.217204 6.712440 27 C 4.871202 7.219548 6.525796 10.442680 7.322251 28 C 6.131967 8.520192 7.885140 11.776860 8.707323 29 C 6.577225 8.976025 8.528788 12.829393 9.503761 30 C 5.863393 8.196858 7.934524 12.654993 9.048684 31 C 4.511671 6.824617 6.573916 11.416459 7.715003 32 H 6.717555 7.858978 6.955255 8.688550 7.011036 33 H 5.681829 7.573863 7.147675 11.152984 7.986326 34 H 2.438422 4.158147 3.134371 7.031791 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645509 10.047787 9.609155 13.845686 10.576907 43 H 6.507029 8.756780 8.636389 13.551736 9.826344 44 H 3.372595 5.092175 4.961938 9.806319 6.069307 45 H 2.548819 3.861794 3.477729 8.049276 4.410259 46 H 2.756493 4.803650 4.175087 8.525126 5.056953 47 H 2.704896 4.535583 4.423419 9.433458 5.598575 48 H 3.435119 5.728401 5.400114 10.195731 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007544 8.961580 7.862372 6.660556 27 C 8.639134 9.535590 9.288872 8.078747 7.007693 28 C 10.025497 10.920465 10.649299 9.419000 8.374429 29 C 10.786262 11.782324 11.638442 10.462433 9.334673 30 C 10.268268 11.367150 11.386866 10.303464 9.083360 31 C 8.911382 10.036438 10.117919 9.085112 7.830567 32 H 7.761419 8.185158 7.909289 7.165187 6.686165 33 H 8.994887 9.944510 9.993466 9.095098 8.052675 34 H 5.046316 5.933759 5.780069 4.672029 3.486326 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190150 8.970358 8.591796 7.330643 6.363149 42 H 11.865150 12.848926 12.675957 11.480413 10.375948 43 H 10.999976 12.151719 12.254728 11.216856 9.963313 44 H 7.014834 8.169441 8.490477 7.730026 6.501683 45 H 5.329028 6.429456 6.741459 6.042612 4.859314 46 H 6.421431 7.399888 7.262380 6.094712 4.867640 47 H 6.813356 7.961423 8.092916 7.109053 5.797984 48 H 7.821819 8.914317 8.894382 7.769388 6.492923 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454288 6.250319 7.045520 7.114161 33 H 3.003863 3.439697 3.809144 3.825688 3.427342 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058870 4.098645 36 H 7.272079 8.294960 9.591129 10.017106 9.193431 37 H 8.274169 9.081178 10.453936 11.100060 10.457237 38 H 9.982903 10.554111 11.939677 12.772536 12.313102 39 H 8.090881 8.121501 9.406838 10.543291 10.526768 40 H 5.850886 6.085929 7.431119 8.438507 8.276087 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330279 3.687995 4.792465 5.498565 5.264550 47 H 4.011965 4.752240 5.686141 6.010543 5.442430 48 H 2.666319 3.208606 3.972333 4.292074 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904156 4.871772 0.000000 35 H 2.818477 7.099683 4.746424 3.496034 0.000000 36 H 7.823066 8.658699 8.503197 5.196764 5.216679 37 H 9.077268 8.223416 9.177924 5.574814 6.812902 38 H 10.968048 8.931111 10.784769 6.955778 8.937267 39 H 9.386360 7.220438 9.367249 4.969291 8.062793 40 H 7.080898 6.347623 7.469318 2.716923 5.603333 41 H 3.370826 5.078890 4.003748 3.170885 4.529641 42 H 3.392104 7.810195 4.588064 6.932725 6.068788 43 H 2.137154 7.923256 3.976931 6.554193 4.568838 44 H 2.783448 5.160958 2.709672 3.634152 2.581677 45 H 4.090474 4.596335 3.803750 2.544768 3.047868 46 H 4.263417 7.280266 6.127759 2.638603 3.063296 47 H 4.439474 8.510897 6.752211 3.891696 2.521595 48 H 3.086874 7.768239 5.615351 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326243 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743711 10.009861 7.271400 5.399486 42 H 11.085382 12.184619 13.843447 11.519451 9.460383 43 H 9.704464 11.105268 13.066683 11.492361 9.196627 44 H 5.979356 7.016388 8.971319 8.255871 6.075083 45 H 4.761631 5.419014 7.242101 6.629218 4.570221 46 H 5.819867 6.867586 8.431891 6.314248 3.972003 47 H 5.435426 7.015247 8.902932 7.514369 5.115277 48 H 6.733473 8.114481 9.912036 8.024177 5.638487 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492466 0.000000 45 H 4.541885 7.159915 6.058753 1.774487 0.000000 46 H 3.526082 6.463853 6.099975 4.760914 4.392315 47 H 4.919928 6.935400 6.024056 4.927446 4.838894 48 H 3.562832 5.198342 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695279709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151510436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000014 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2799 402. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000203 -0.000003256 -0.000002258 2 9 -0.000000382 -0.000001530 -0.000000935 3 9 0.000002462 0.000003108 0.000001560 4 8 0.000000658 0.000000878 0.000000470 5 7 -0.000002162 0.000000693 0.000001049 6 7 -0.000002371 0.000001504 0.000001623 7 7 -0.000002939 0.000002344 0.000002365 8 7 0.000000429 -0.000001017 -0.000000767 9 7 -0.000000286 0.000001649 0.000001214 10 6 -0.000002806 0.000002362 0.000002436 11 6 -0.000002341 0.000001379 0.000001508 12 6 -0.000001495 -0.000000382 0.000000096 13 6 0.000000341 -0.000000046 -0.000000082 14 6 0.000000889 -0.000001314 -0.000001097 15 6 0.000002555 -0.000001070 -0.000001385 16 6 0.000000199 -0.000001667 -0.000001337 17 6 -0.000000527 -0.000002822 -0.000001796 18 6 -0.000000101 -0.000001600 -0.000001206 19 6 -0.000000189 0.000001071 0.000000880 20 6 -0.000000152 -0.000000921 -0.000000582 21 6 -0.000000996 -0.000001401 -0.000000720 22 6 -0.000001052 -0.000000723 -0.000000262 23 6 -0.000000243 0.000000435 0.000000355 24 6 0.000000568 0.000000935 0.000000420 25 6 0.000000661 0.000000227 0.000000033 26 6 0.000000672 0.000000351 0.000000027 27 6 0.000001407 0.000001534 0.000000707 28 6 0.000001859 0.000001922 0.000000875 29 6 0.000001458 0.000001230 0.000000497 30 6 0.000000741 0.000000033 -0.000000155 31 6 0.000000399 -0.000000387 -0.000000357 32 1 -0.000003181 0.000003149 0.000003004 33 1 -0.000002227 0.000000922 0.000001219 34 1 0.000000574 0.000000499 0.000000215 35 1 0.000000466 -0.000001987 -0.000001535 36 1 -0.000000923 -0.000003537 -0.000002219 37 1 -0.000001672 -0.000002268 -0.000001199 38 1 -0.000001677 -0.000001131 -0.000000365 39 1 0.000001245 0.000001820 0.000000990 40 1 0.000001276 0.000000642 0.000000128 41 1 0.000001680 0.000002140 0.000001077 42 1 0.000001787 0.000001579 0.000000662 43 1 0.000000438 -0.000000562 -0.000000505 44 1 -0.000001874 -0.000001023 -0.000000240 45 1 -0.000001813 -0.000000734 -0.000000052 46 1 0.000002941 -0.000000313 -0.000000976 47 1 0.000002987 -0.000001903 -0.000002082 48 1 0.000002920 -0.000000810 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001490 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 0.000000029 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 38 DE= -5.00D-12 DEPred=-1.53D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00316 0.00343 0.00390 0.00848 Eigenvalues --- 0.01006 0.01181 0.01419 0.01604 0.01649 Eigenvalues --- 0.01809 0.01887 0.02038 0.02064 0.02124 Eigenvalues --- 0.02126 0.02146 0.02170 0.02179 0.02191 Eigenvalues --- 0.02191 0.02200 0.02215 0.02218 0.02221 Eigenvalues --- 0.02234 0.02243 0.02252 0.02299 0.02457 Eigenvalues --- 0.02478 0.02503 0.02657 0.03269 0.04342 Eigenvalues --- 0.04588 0.04884 0.04957 0.05445 0.05533 Eigenvalues --- 0.05651 0.05763 0.05897 0.06218 0.07143 Eigenvalues --- 0.07376 0.08281 0.08629 0.09314 0.12576 Eigenvalues --- 0.14803 0.15175 0.15690 0.15906 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16015 Eigenvalues --- 0.16029 0.16052 0.16205 0.16446 0.18324 Eigenvalues --- 0.19154 0.19862 0.21363 0.22010 0.22123 Eigenvalues --- 0.22836 0.22984 0.23263 0.23543 0.23744 Eigenvalues --- 0.24140 0.24612 0.24897 0.24963 0.24991 Eigenvalues --- 0.25022 0.25325 0.25585 0.25901 0.26554 Eigenvalues --- 0.26727 0.27403 0.29161 0.30510 0.30551 Eigenvalues --- 0.31115 0.33052 0.33730 0.34428 0.34491 Eigenvalues --- 0.34596 0.34642 0.34709 0.34999 0.35294 Eigenvalues --- 0.35360 0.35385 0.35421 0.35429 0.35456 Eigenvalues --- 0.35647 0.35921 0.35940 0.36201 0.36778 Eigenvalues --- 0.40345 0.41109 0.41206 0.41950 0.42360 Eigenvalues --- 0.42953 0.43755 0.45382 0.46089 0.46462 Eigenvalues --- 0.46523 0.46871 0.46996 0.47249 0.47659 Eigenvalues --- 0.47837 0.47943 0.48589 0.50530 0.50652 Eigenvalues --- 0.52091 0.52600 0.54071 0.55746 0.58992 Eigenvalues --- 0.64533 0.66630 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.70544881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64237419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.349317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996080 7.974804 6.693975 2 9 0 -2.038127 10.787582 2.824714 3 9 0 2.440945 9.512466 0.035167 4 8 0 1.047969 8.396774 4.481102 5 7 0 1.087942 11.138991 5.108309 6 7 0 2.083356 10.848645 5.971076 7 7 0 2.747603 12.428234 4.491604 8 7 0 -0.526356 7.362084 6.472247 9 7 0 3.815190 4.285601 11.925226 10 6 0 3.051651 11.648982 5.561534 11 6 0 1.503438 12.072353 4.231497 12 6 0 -0.148080 10.400038 5.135557 13 6 0 -0.088706 9.166192 4.191894 14 6 0 -1.387570 8.313193 4.362777 15 6 0 -1.368396 7.090116 3.438880 16 6 0 -1.515882 7.867164 5.790907 17 6 0 -2.201034 7.295021 8.054206 18 6 0 -0.886081 7.039124 7.760471 19 6 0 3.019297 4.756712 11.220316 20 6 0 0.115070 6.461040 8.663559 21 6 0 -0.087272 6.431129 10.051187 22 6 0 0.859987 5.870689 10.893295 23 6 0 2.038727 5.334183 10.354918 24 6 0 2.256661 5.367979 8.970766 25 6 0 1.300292 5.927586 8.137029 26 6 0 0.048406 9.649376 2.757046 27 6 0 1.189591 9.340265 2.017448 28 6 0 1.330597 9.824673 0.724674 29 6 0 0.366470 10.621248 0.122430 30 6 0 -0.777357 10.936643 0.850033 31 6 0 -0.915589 10.450049 2.140769 32 1 0 4.011452 11.675345 6.058969 33 1 0 0.873582 12.455470 3.441214 34 1 0 0.878918 7.970455 5.343521 35 1 0 -2.246652 8.942981 4.115818 36 1 0 -2.738711 7.101036 8.971626 37 1 0 -0.983904 6.867247 10.480750 38 1 0 0.701033 5.852574 11.966630 39 1 0 3.171246 4.953691 8.558863 40 1 0 1.460911 5.950225 7.064510 41 1 0 1.965243 8.729729 2.462910 42 1 0 0.512650 10.983698 -0.889367 43 1 0 -1.563616 11.555340 0.430266 44 1 0 -0.969566 11.061134 4.855773 45 1 0 -0.295175 10.072934 6.166293 46 1 0 -0.483385 6.483232 3.642202 47 1 0 -2.259507 6.476100 3.593538 48 1 0 -1.340538 7.402888 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878583 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629167 4.240705 4.790772 0.000000 5 N 5.404225 3.887236 5.496633 2.813314 0.000000 6 N 5.880664 5.185552 6.094938 3.050200 1.348895 7 N 7.594298 5.326676 5.334377 4.375104 2.190194 8 N 2.554237 5.227235 7.407093 2.741120 4.327968 9 N 9.347171 12.623644 13.060711 8.942831 10.043763 10 C 7.166384 5.842777 5.956374 3.969752 2.078860 11 C 6.565011 4.021487 5.004111 3.712094 1.346330 12 C 4.052348 3.010392 5.788334 2.423203 1.440328 13 C 4.016545 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901186 2.439844 3.830028 15 C 3.745353 3.807492 5.653682 2.938095 5.021352 16 C 1.737269 4.195221 7.175795 2.927355 4.236825 17 C 1.715935 6.290637 9.527330 4.953478 5.854210 18 C 2.542637 6.303954 8.767374 4.042031 5.266842 19 C 8.187102 11.508044 12.167960 7.909057 9.045454 20 C 3.981205 7.579402 9.442989 4.702160 5.955628 21 C 4.702655 8.660625 10.779943 6.014846 6.926552 22 C 6.077075 9.883163 11.561181 6.894393 7.827709 23 C 6.762002 10.152058 11.140785 6.697968 7.882049 24 C 6.290517 9.251554 9.851683 5.549019 7.041949 25 C 4.973160 7.936328 8.932672 4.418864 6.031333 26 C 5.250951 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641936 3.577593 28 C 7.600967 4.084810 1.343788 4.028589 4.582856 29 C 7.841914 3.621063 2.353818 4.940724 5.064343 30 C 6.917144 2.347579 3.612445 4.792433 4.653300 31 C 5.584529 1.357130 4.071725 3.680850 3.646240 32 H 7.950015 6.917076 6.590200 4.692646 3.120632 33 H 6.755080 3.411740 4.766451 4.193422 2.135012 34 H 4.103578 4.773861 5.744245 0.976776 3.184122 35 H 2.854103 2.261191 6.240960 3.359509 4.114245 36 H 2.453040 7.201803 10.606796 6.015204 6.773002 37 H 4.428905 8.665755 11.306502 6.516420 7.169621 38 H 6.780368 10.743925 12.600870 7.913687 8.667898 39 H 7.116238 9.698058 9.693769 5.743802 7.382710 40 H 4.909275 7.322510 7.941139 3.581915 5.557797 41 H 6.564034 4.515820 2.594784 2.241730 3.684065 42 H 8.880974 4.509914 2.595691 5.985038 6.027204 43 H 7.355694 2.558905 4.512865 5.762481 5.393347 44 H 4.124461 2.311245 6.104769 3.362980 2.074409 45 H 3.460561 3.835981 6.737298 2.730094 2.041768 46 H 4.225132 4.648972 5.544246 2.590451 5.127828 47 H 3.521556 4.385086 6.631423 3.926341 5.936539 48 H 4.645039 3.482841 4.929886 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348829 0.000000 9 N 9.029102 11.077045 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762118 0.000000 11 C 2.204519 1.319944 5.597112 11.187993 2.084516 12 C 2.424593 3.593499 3.340509 9.959591 3.461156 13 C 3.273223 4.333058 2.940468 9.943088 4.231076 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822402 3.159796 10.332131 6.695202 16 C 4.677200 6.377213 1.303263 8.881317 5.934401 17 C 5.943372 7.970634 2.304699 7.761208 7.263683 18 C 5.150916 7.275414 1.375945 6.857771 6.449174 19 C 8.095811 10.207920 6.473312 1.162879 8.917749 20 C 5.511324 7.742276 2.454619 5.390908 6.720179 21 C 6.393228 8.655099 3.724014 4.831616 7.565435 22 C 7.106681 9.356609 4.867429 3.508648 8.162091 23 C 7.044810 9.230737 5.076137 2.592529 7.992448 24 C 6.250269 8.375626 4.238423 3.511323 7.190679 25 C 5.433357 7.592250 2.857608 4.834383 6.514201 26 C 3.988641 4.244574 4.400543 11.270060 4.569798 27 C 4.324951 4.252576 5.167486 11.428362 4.621470 28 C 5.398139 4.793349 6.522823 12.739972 5.448426 29 C 6.099678 5.293834 7.193015 13.832574 6.152259 30 C 5.866559 5.283108 6.667066 13.710862 6.112854 31 C 4.880963 4.781068 5.333736 12.494650 5.373832 32 H 2.099694 2.149602 6.274291 9.437150 1.081367 33 H 3.231972 2.148492 6.090121 12.139946 3.144864 34 H 3.182526 4.908109 1.902349 8.094361 4.277833 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804424 8.862802 3.348067 7.720365 8.114236 37 H 6.752538 8.984353 4.064764 5.637615 7.959233 38 H 7.925793 10.163846 5.828666 3.486415 8.952598 39 H 6.529213 8.520027 4.881248 3.491906 7.336566 40 H 5.057425 7.088019 2.508655 5.651563 6.104524 41 H 4.100120 4.290294 4.914601 10.616403 4.393608 42 H 7.039250 6.003045 8.269763 14.831893 6.964427 43 H 6.670862 5.986904 7.427304 14.625825 6.902128 44 H 3.257205 3.977301 4.061083 10.898573 4.124785 45 H 2.509431 4.196488 2.737838 9.140767 3.748454 46 H 5.573925 6.819370 2.963677 9.587273 6.547158 47 H 6.605474 7.829787 3.475017 10.541217 7.670731 48 H 6.033848 6.809997 4.161057 11.277620 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406632 2.952256 2.506221 1.501652 2.481448 17 C 7.152561 4.730144 4.783374 3.914722 4.694306 18 C 6.595215 4.327881 4.230244 3.663204 4.348720 19 C 10.230349 8.882776 8.860131 8.893530 9.232950 20 C 7.284064 5.294502 5.230216 4.917837 5.467511 21 C 8.259695 6.318176 6.466211 6.131145 6.767432 22 C 9.124376 7.394779 7.527890 7.325640 7.875341 23 C 9.120623 7.595179 7.562614 7.517963 7.907172 24 C 8.244796 6.768547 6.539479 6.571778 6.834366 25 C 7.283723 5.577585 5.289799 5.211593 5.526841 26 C 3.187780 2.501881 1.520215 2.534913 3.003671 27 C 3.530555 3.554586 2.528351 3.632796 3.691468 28 C 4.168902 4.687581 3.803897 4.786314 4.704177 29 C 4.503647 5.044318 4.345678 5.136567 5.145629 30 C 4.233930 4.364591 3.844057 4.426537 4.674102 31 C 3.585346 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156852 6.582597 7.538698 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295602 2.645912 1.921543 2.493250 3.074585 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073329 5.684207 5.842365 4.953422 5.699926 37 H 8.504892 6.461448 6.755460 6.299468 7.055880 38 H 9.958002 8.250090 8.488243 8.260477 8.862086 39 H 8.496060 7.238760 6.887879 7.048134 7.168465 40 H 6.745979 5.109848 4.582104 4.582229 4.738092 41 H 3.809764 3.794616 2.720036 3.876126 3.841093 42 H 5.328233 6.089083 5.429933 6.190917 6.118173 43 H 4.911566 5.047596 4.693957 5.099721 5.387773 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182443 2.746395 4.181840 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217947 5.720221 10.217206 6.712438 27 C 4.871201 7.219543 6.525792 10.442680 7.322248 28 C 6.131965 8.520188 7.885136 11.776860 8.707320 29 C 6.577223 8.976020 8.528784 12.829394 9.503759 30 C 5.863391 8.196852 7.934521 12.654995 9.048682 31 C 4.511668 6.824611 6.573912 11.416461 7.715001 32 H 6.717554 7.858956 6.955249 8.688577 7.011039 33 H 5.681826 7.573850 7.147671 11.153000 7.986327 34 H 2.438420 4.158140 3.134365 7.031791 3.726184 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748183 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024650 2.679260 4.596060 2.151553 41 H 4.892628 7.118908 6.249187 9.674092 6.856978 42 H 7.645507 10.047782 9.609152 13.845687 10.576904 43 H 6.507026 8.756774 8.636386 13.551739 9.826342 44 H 3.372592 5.092160 4.961935 9.806333 6.069310 45 H 2.548816 3.861776 3.477725 8.049291 4.410263 46 H 2.756492 4.803655 4.175083 8.525108 5.056942 47 H 2.704896 4.535594 4.423417 9.433441 5.598567 48 H 3.435119 5.728406 5.400111 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973707 9.007535 8.961581 7.862383 6.660567 27 C 8.639120 9.535578 9.288871 8.078757 7.007703 28 C 10.025484 10.920454 10.649298 9.419009 8.374438 29 C 10.786250 11.782314 11.638442 10.462443 9.334682 30 C 10.268257 11.367142 11.386867 10.303475 9.083369 31 C 8.911371 10.036430 10.117921 9.085123 7.830577 32 H 7.761388 8.185137 7.909308 7.165244 6.686215 33 H 8.994869 9.944498 9.993478 9.095130 8.052704 34 H 5.046302 5.933748 5.780068 4.672040 3.486339 35 H 6.797126 8.063770 8.385361 7.525356 6.151712 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970346 8.591795 7.330653 6.363160 42 H 11.865138 12.848915 12.675957 11.480422 10.375957 43 H 10.999966 12.151711 12.254730 11.216866 9.963322 44 H 7.014820 8.169434 8.490488 7.730053 6.501708 45 H 5.329012 6.429449 6.741472 6.042643 4.859344 46 H 6.421425 7.399879 7.262363 6.094689 4.867619 47 H 6.813358 7.961421 8.092902 7.109028 5.797960 48 H 7.821815 8.914310 8.894370 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541930 5.454301 6.250334 7.045532 7.114169 33 H 3.003858 3.439691 3.809139 3.825684 3.427339 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272073 8.294955 9.591125 10.017101 9.193425 37 H 8.274147 9.081155 10.453913 11.100038 10.457216 38 H 9.982888 10.554094 11.939660 12.772520 12.313088 39 H 8.090900 8.121520 9.406857 10.543310 10.526787 40 H 5.850908 6.085952 7.431140 8.438527 8.276106 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887286 4.937918 4.012281 45 H 3.452594 4.467017 5.684715 6.104646 5.407505 46 H 3.330281 3.687995 4.792465 5.498566 5.264551 47 H 4.011964 4.752238 5.686138 6.010540 5.442429 48 H 2.666319 3.208604 3.972329 4.292071 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904167 4.871772 0.000000 35 H 2.818475 7.099684 4.746423 3.496033 0.000000 36 H 7.823060 8.658670 8.503181 5.196756 5.216681 37 H 9.077248 8.223354 9.177885 5.574791 6.812897 38 H 10.968035 8.931069 10.784745 6.955763 8.937265 39 H 9.386379 7.220530 9.367299 4.969311 8.062797 40 H 7.080917 6.347706 7.469367 2.716955 5.603337 41 H 3.370826 5.078905 4.003741 3.170886 4.529639 42 H 3.392104 7.810209 4.588062 6.932725 6.068784 43 H 2.137154 7.923263 3.976930 6.554193 4.568835 44 H 2.783449 5.160957 2.709676 3.634155 2.581677 45 H 4.090473 4.596333 3.803752 2.544772 3.047869 46 H 4.263418 7.280272 6.127755 2.638595 3.063296 47 H 4.439473 8.510901 6.752208 3.891689 2.521595 48 H 3.086876 7.768245 5.615347 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326254 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194096 8.743688 10.009843 7.271420 5.399511 42 H 11.085377 12.184597 13.843431 11.519469 9.460402 43 H 9.704458 11.105247 13.066670 11.492379 9.196644 44 H 5.979339 7.016357 8.971303 8.255910 6.075123 45 H 4.761611 5.418978 7.242084 6.629262 4.570268 46 H 5.819874 6.867585 8.431884 6.314220 3.971973 47 H 5.435440 7.015258 8.902935 7.514337 5.115241 48 H 6.733481 8.114480 9.912031 8.024157 5.638467 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933767 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526082 6.463853 6.099976 4.760915 4.392313 47 H 4.919926 6.935397 6.024055 4.927446 4.838892 48 H 3.562828 5.198340 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695423862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151654483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 0.000010 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1830. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3085 751. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000236 -0.000003267 -0.000002149 2 9 -0.000000284 -0.000001543 -0.000001092 3 9 0.000002577 0.000003071 0.000001484 4 8 0.000000786 0.000000852 0.000000270 5 7 -0.000002072 0.000000882 0.000001009 6 7 -0.000002335 0.000001453 0.000001603 7 7 -0.000002832 0.000002456 0.000002402 8 7 0.000000393 -0.000001019 -0.000000790 9 7 -0.000000328 0.000001686 0.000001165 10 6 -0.000002901 0.000002284 0.000002406 11 6 -0.000002385 0.000001199 0.000001597 12 6 -0.000001501 -0.000000518 0.000000099 13 6 0.000000306 0.000000101 -0.000000156 14 6 0.000000690 -0.000001590 -0.000001060 15 6 0.000002575 -0.000000923 -0.000001283 16 6 0.000000406 -0.000001636 -0.000001368 17 6 -0.000000664 -0.000002804 -0.000001946 18 6 -0.000000078 -0.000001607 -0.000001009 19 6 -0.000000185 0.000001089 0.000000905 20 6 -0.000000121 -0.000000941 -0.000000568 21 6 -0.000001028 -0.000001394 -0.000000774 22 6 -0.000000947 -0.000000810 -0.000000306 23 6 -0.000000269 0.000000429 0.000000322 24 6 0.000000676 0.000000910 0.000000627 25 6 0.000000558 0.000000309 0.000000007 26 6 0.000000647 0.000000321 0.000000131 27 6 0.000001522 0.000001521 0.000000666 28 6 0.000001714 0.000001960 0.000001037 29 6 0.000001495 0.000001227 0.000000447 30 6 0.000000751 0.000000036 -0.000000133 31 6 0.000000191 -0.000000286 -0.000000247 32 1 -0.000003171 0.000003156 0.000002982 33 1 -0.000002260 0.000000940 0.000001190 34 1 0.000000537 0.000000524 0.000000256 35 1 0.000000479 -0.000001960 -0.000001519 36 1 -0.000000930 -0.000003525 -0.000002257 37 1 -0.000001667 -0.000002322 -0.000001191 38 1 -0.000001707 -0.000001137 -0.000000365 39 1 0.000001240 0.000001845 0.000000956 40 1 0.000001317 0.000000647 0.000000105 41 1 0.000001689 0.000002098 0.000001074 42 1 0.000001764 0.000001583 0.000000671 43 1 0.000000458 -0.000000565 -0.000000526 44 1 -0.000001903 -0.000000997 -0.000000264 45 1 -0.000001818 -0.000000681 0.000000004 46 1 0.000002952 -0.000000332 -0.000000978 47 1 0.000002988 -0.000001906 -0.000002101 48 1 0.000002909 -0.000000818 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003525 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000044 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 39 DE= 5.28D-11 DEPred=-7.35D-12 R=-7.18D+00 Trust test=-7.18D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00322 0.00351 0.00385 0.00855 Eigenvalues --- 0.01000 0.01173 0.01417 0.01624 0.01649 Eigenvalues --- 0.01813 0.01888 0.02042 0.02065 0.02122 Eigenvalues --- 0.02126 0.02144 0.02170 0.02180 0.02188 Eigenvalues --- 0.02190 0.02199 0.02216 0.02218 0.02220 Eigenvalues --- 0.02231 0.02243 0.02250 0.02302 0.02454 Eigenvalues --- 0.02478 0.02504 0.02656 0.03269 0.04322 Eigenvalues --- 0.04601 0.04881 0.04924 0.05447 0.05521 Eigenvalues --- 0.05645 0.05757 0.05898 0.06217 0.07048 Eigenvalues --- 0.07379 0.08282 0.08688 0.09324 0.12582 Eigenvalues --- 0.14819 0.15264 0.15689 0.15907 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16015 Eigenvalues --- 0.16028 0.16052 0.16211 0.16465 0.18383 Eigenvalues --- 0.19142 0.19898 0.21321 0.22011 0.22132 Eigenvalues --- 0.22739 0.22979 0.23268 0.23541 0.23779 Eigenvalues --- 0.24254 0.24615 0.24892 0.24958 0.24992 Eigenvalues --- 0.25014 0.25330 0.25536 0.25896 0.26650 Eigenvalues --- 0.26707 0.27577 0.29167 0.30517 0.30587 Eigenvalues --- 0.31130 0.33079 0.33721 0.34428 0.34488 Eigenvalues --- 0.34591 0.34645 0.34708 0.34999 0.35292 Eigenvalues --- 0.35361 0.35385 0.35421 0.35429 0.35458 Eigenvalues --- 0.35647 0.35926 0.35939 0.36203 0.36788 Eigenvalues --- 0.40422 0.41085 0.41283 0.41945 0.42369 Eigenvalues --- 0.42953 0.43713 0.45382 0.46093 0.46453 Eigenvalues --- 0.46524 0.46881 0.46990 0.47253 0.47666 Eigenvalues --- 0.47829 0.47955 0.48577 0.50390 0.50653 Eigenvalues --- 0.52128 0.52608 0.54037 0.55755 0.58999 Eigenvalues --- 0.64554 0.66605 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.99081961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62122434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 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0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.353747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974783 6.693969 2 9 0 -2.038125 10.787593 2.824720 3 9 0 2.440937 9.512460 0.035163 4 8 0 1.047964 8.396764 4.481095 5 7 0 1.087955 11.138980 5.108306 6 7 0 2.083375 10.848622 5.971064 7 7 0 2.747620 12.428216 4.491596 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815200 4.285636 11.925237 10 6 0 3.051672 11.648955 5.561518 11 6 0 1.503451 12.072345 4.231496 12 6 0 -0.148071 10.400034 5.135558 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368412 7.090123 3.438879 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201044 7.294999 8.054201 18 6 0 -0.886087 7.039118 7.760471 19 6 0 3.019304 4.756738 11.220325 20 6 0 0.115066 6.461040 8.663561 21 6 0 -0.087293 6.431096 10.051185 22 6 0 0.859969 5.870665 10.893296 23 6 0 2.038731 5.334200 10.354925 24 6 0 2.256682 5.368029 8.970776 25 6 0 1.300309 5.927626 8.137037 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189585 9.340261 2.017445 28 6 0 1.330592 9.824671 0.724673 29 6 0 0.366468 10.621253 0.122431 30 6 0 -0.777357 10.936652 0.850037 31 6 0 -0.915589 10.450056 2.140773 32 1 0 4.011477 11.675309 6.058946 33 1 0 0.873591 12.455470 3.441220 34 1 0 0.878916 7.970451 5.343518 35 1 0 -2.246655 8.942991 4.115826 36 1 0 -2.738724 7.101005 8.971616 37 1 0 -0.983943 6.867180 10.480746 38 1 0 0.701000 5.852524 11.966628 39 1 0 3.171284 4.953773 8.558877 40 1 0 1.460943 5.950290 7.064521 41 1 0 1.965234 8.729720 2.462904 42 1 0 0.512648 10.983705 -0.889364 43 1 0 -1.563613 11.555354 0.430273 44 1 0 -0.969553 11.061136 4.855779 45 1 0 -0.295163 10.072930 6.166295 46 1 0 -0.483403 6.483235 3.642195 47 1 0 -2.259525 6.476112 3.593539 48 1 0 -1.340557 7.402898 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878595 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790769 0.000000 5 N 5.404247 3.887237 5.496627 2.813315 0.000000 6 N 5.880688 5.185553 6.094924 3.050195 1.348895 7 N 7.594321 5.326676 5.334368 4.375105 2.190194 8 N 2.554237 5.227236 7.407094 2.741120 4.327962 9 N 9.347172 12.623639 13.060710 8.942830 10.043741 10 C 7.166408 5.842777 5.956359 3.969749 2.078860 11 C 6.565033 4.021488 5.004109 3.712097 1.346330 12 C 4.052369 3.010395 5.788332 2.423203 1.440328 13 C 4.016553 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985210 5.901188 2.439843 3.830028 15 C 3.745340 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927355 4.236828 17 C 1.715935 6.290645 9.527334 4.953485 5.854229 18 C 2.542637 6.303958 8.767377 4.042036 5.266847 19 C 8.187103 11.508039 12.167960 7.909057 9.045434 20 C 3.981206 7.579403 9.442992 4.702164 5.955625 21 C 4.702655 8.660636 10.779956 6.014862 6.926574 22 C 6.077075 9.883170 11.561193 6.894406 7.827722 23 C 6.762003 10.152055 11.140786 6.697969 7.882033 24 C 6.290519 9.251543 9.851672 5.549006 7.041908 25 C 4.973162 7.936317 8.932661 4.418849 6.031294 26 C 5.250958 2.377754 3.626516 2.353828 2.971197 27 C 6.422949 3.628301 2.350528 2.641934 3.577589 28 C 7.600971 4.084809 1.343788 4.028587 4.582851 29 C 7.841920 3.621063 2.353818 4.940722 5.064339 30 C 6.917152 2.347579 3.612445 4.792432 4.653298 31 C 5.584538 1.357130 4.071725 3.680850 3.646239 32 H 7.950040 6.917076 6.590180 4.692642 3.120632 33 H 6.755099 3.411741 4.766457 4.193428 2.135012 34 H 4.103584 4.773862 5.744244 0.976776 3.184116 35 H 2.854103 2.261193 6.240963 3.359508 4.114245 36 H 2.453039 7.201812 10.606800 6.015212 6.773026 37 H 4.428904 8.665776 11.306526 6.516447 7.169668 38 H 6.780367 10.743937 12.600888 7.913706 8.667925 39 H 7.116240 9.698038 9.693747 5.743777 7.382647 40 H 4.909279 7.322491 7.941116 3.581881 5.557733 41 H 6.564037 4.515821 2.594784 2.241727 3.684061 42 H 8.880980 4.509914 2.595691 5.985036 6.027200 43 H 7.355703 2.558905 4.512865 5.762481 5.393346 44 H 4.124484 2.311249 6.104767 3.362980 2.074409 45 H 3.460587 3.835985 6.737296 2.730095 2.041769 46 H 4.225120 4.648970 5.544245 2.590450 5.127827 47 H 3.521536 4.385085 6.631425 3.926340 5.936539 48 H 4.645027 3.482837 4.929889 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383811 6.348824 0.000000 9 N 9.029074 11.077019 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762088 0.000000 11 C 2.204519 1.319944 5.597107 11.187970 2.084516 12 C 2.424593 3.593499 3.340502 9.959574 3.461156 13 C 3.273219 4.333058 2.940467 9.943083 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680773 15 C 5.696762 6.822402 3.159805 10.332146 6.695199 16 C 4.677202 6.377216 1.303263 8.881318 5.934404 17 C 5.943394 7.970655 2.304699 7.761209 7.263706 18 C 5.150922 7.275420 1.375945 6.857772 6.449181 19 C 8.095786 10.207897 6.473313 1.162879 8.917723 20 C 5.511320 7.742275 2.454619 5.390909 6.720177 21 C 6.393256 8.655126 3.724016 4.831616 7.565465 22 C 7.106698 9.356627 4.867432 3.508648 8.162111 23 C 7.044791 9.230721 5.076138 2.592529 7.992429 24 C 6.250217 8.375578 4.238422 3.511323 7.190624 25 C 5.433307 7.592207 2.857606 4.834383 6.514152 26 C 3.988635 4.244571 4.400542 11.270057 4.569793 27 C 4.324940 4.252571 5.167486 11.428360 4.621460 28 C 5.398127 4.793342 6.522824 12.739970 5.448413 29 C 6.099669 5.293827 7.193017 13.832570 6.152248 30 C 5.866553 5.283103 6.667067 13.710858 6.112846 31 C 4.880960 4.781066 5.333736 12.494646 5.373827 32 H 2.099694 2.149602 6.274284 9.437117 1.081367 33 H 3.231972 2.148492 6.090117 12.139925 3.144864 34 H 3.182515 4.908104 1.902351 8.094359 4.277824 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804453 8.862828 3.348067 7.720369 8.114265 37 H 6.752596 8.984409 4.064770 5.637614 7.959294 38 H 7.925828 10.163881 5.828668 3.486415 8.952637 39 H 6.529132 8.519951 4.881245 3.491907 7.336480 40 H 5.057343 7.087947 2.508650 5.651563 6.104442 41 H 4.100108 4.290290 4.914601 10.616402 4.393597 42 H 7.039240 6.003036 8.269765 14.831890 6.964415 43 H 6.670858 5.986899 7.427305 14.625820 6.902122 44 H 3.257206 3.977300 4.061077 10.898555 4.124785 45 H 2.509433 4.196489 2.737830 9.140748 3.748455 46 H 5.573920 6.819369 2.963688 9.587294 6.547154 47 H 6.605471 7.829787 3.475027 10.541236 7.670728 48 H 6.033843 6.809996 4.161064 11.277636 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952259 2.506223 1.501652 2.481447 17 C 7.152579 4.730160 4.783381 3.914721 4.694299 18 C 6.595220 4.327885 4.230247 3.663205 4.348723 19 C 10.230329 8.882761 8.860127 8.893532 9.232965 20 C 7.284062 5.294499 5.230217 4.917839 5.467518 21 C 8.259718 6.318192 6.466223 6.131150 6.767435 22 C 9.124390 7.394787 7.527899 7.325644 7.875347 23 C 9.120608 7.595167 7.562612 7.517965 7.907185 24 C 8.244755 6.768516 6.539465 6.571778 6.834384 25 C 7.283686 5.577554 5.289785 5.211592 5.526858 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530554 3.554585 2.528351 3.632797 3.691468 28 C 4.168900 4.687579 3.803897 4.786316 4.704178 29 C 4.503644 5.044317 4.345678 5.136570 5.145630 30 C 4.233928 4.364591 3.844057 4.426539 4.674102 31 C 3.585345 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508403 4.808386 5.814940 34 H 4.295599 2.645907 1.921542 2.493252 3.074591 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073352 5.684225 5.842373 4.953421 5.699917 37 H 8.504939 6.461483 6.755484 6.299476 7.055878 38 H 9.958031 8.250108 8.488258 8.260482 8.862089 39 H 8.495997 7.238715 6.887855 7.048132 7.168487 40 H 6.745916 5.109799 4.582075 4.582226 4.738116 41 H 3.809764 3.794614 2.720035 3.876127 3.841094 42 H 5.328230 6.089081 5.429933 6.190919 6.118174 43 H 4.911563 5.047597 4.693958 5.099724 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217953 5.720225 10.217203 6.712440 27 C 4.871202 7.219548 6.525795 10.442679 7.322251 28 C 6.131966 8.520192 7.885139 11.776859 8.707323 29 C 6.577225 8.976026 8.528788 12.829392 9.503761 30 C 5.863394 8.196858 7.934525 12.654992 9.048684 31 C 4.511671 6.824618 6.573916 11.416458 7.715003 32 H 6.717556 7.858980 6.955256 8.688548 7.011037 33 H 5.681829 7.573865 7.147675 11.152983 7.986325 34 H 2.438422 4.158147 3.134370 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024656 2.679261 4.596060 2.151553 41 H 4.892628 7.118911 6.249190 9.674092 6.856980 42 H 7.645509 10.047787 9.609155 13.845685 10.576906 43 H 6.507029 8.756781 8.636390 13.551735 9.826344 44 H 3.372595 5.092176 4.961938 9.806317 6.069307 45 H 2.548820 3.861796 3.477729 8.049274 4.410258 46 H 2.756492 4.803649 4.175088 8.525127 5.056953 47 H 2.704896 4.535582 4.423419 9.433459 5.598575 48 H 3.435119 5.728400 5.400114 10.195732 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007544 8.961580 7.862370 6.660555 27 C 8.639134 9.535589 9.288871 8.078745 7.007691 28 C 10.025497 10.920465 10.649298 9.418998 8.374427 29 C 10.786263 11.782324 11.638441 10.462431 9.334672 30 C 10.268269 11.367150 11.386865 10.303463 9.083358 31 C 8.911383 10.036438 10.117919 9.085111 7.830566 32 H 7.761422 8.185160 7.909287 7.165183 6.686162 33 H 8.994888 9.944510 9.993465 9.095095 8.052672 34 H 5.046316 5.933760 5.780068 4.672028 3.486324 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940125 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190150 8.970358 8.591795 7.330641 6.363147 42 H 11.865151 12.848926 12.675956 11.480411 10.375946 43 H 10.999977 12.151720 12.254728 11.216855 9.963312 44 H 7.014834 8.169440 8.490475 7.730023 6.501681 45 H 5.329028 6.429456 6.741457 6.042609 4.859311 46 H 6.421431 7.399889 7.262381 6.094713 4.867642 47 H 6.813356 7.961424 8.092917 7.109055 5.797986 48 H 7.821820 8.914317 8.894383 7.769390 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454288 6.250318 7.045519 7.114160 33 H 3.003863 3.439697 3.809145 3.825688 3.427341 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058870 4.098646 36 H 7.272080 8.294960 9.591130 10.017107 9.193432 37 H 8.274170 9.081179 10.453937 11.100061 10.457238 38 H 9.982904 10.554111 11.939678 12.772536 12.313102 39 H 8.090879 8.121498 9.406836 10.543289 10.526766 40 H 5.850884 6.085927 7.431117 8.438505 8.276085 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887285 4.937917 4.012281 45 H 3.452595 4.467016 5.684713 6.104646 5.407506 46 H 3.330279 3.687994 4.792464 5.498564 5.264549 47 H 4.011965 4.752240 5.686140 6.010542 5.442430 48 H 2.666319 3.208606 3.972332 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985635 4.160224 0.000000 34 H 4.430154 4.904156 4.871772 0.000000 35 H 2.818478 7.099683 4.746423 3.496034 0.000000 36 H 7.823068 8.658702 8.503199 5.196764 5.216679 37 H 9.077270 8.223420 9.177927 5.574815 6.812903 38 H 10.968049 8.931114 10.784770 6.955779 8.937268 39 H 9.386358 7.220432 9.367244 4.969289 8.062792 40 H 7.080896 6.347618 7.469314 2.716921 5.603333 41 H 3.370826 5.078890 4.003749 3.170885 4.529641 42 H 3.392104 7.810194 4.588064 6.932724 6.068788 43 H 2.137154 7.923255 3.976930 6.554193 4.568839 44 H 2.783449 5.160958 2.709672 3.634152 2.581677 45 H 4.090474 4.596335 3.803750 2.544767 3.047869 46 H 4.263417 7.280266 6.127758 2.638603 3.063296 47 H 4.439474 8.510897 6.752211 3.891695 2.521595 48 H 3.086874 7.768239 5.615351 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743711 10.009861 7.271397 5.399483 42 H 11.085383 12.184620 13.843447 11.519448 9.460381 43 H 9.704466 11.105269 13.066684 11.492359 9.196626 44 H 5.979357 7.016390 8.971319 8.255867 6.075080 45 H 4.761633 5.419016 7.242102 6.629214 4.570216 46 H 5.819866 6.867586 8.431891 6.314250 3.972005 47 H 5.435425 7.015246 8.902932 7.514372 5.115280 48 H 6.733473 8.114481 9.912036 8.024179 5.638488 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492467 0.000000 45 H 4.541885 7.159916 6.058753 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760914 4.392315 47 H 4.919927 6.935399 6.024056 4.927446 4.838894 48 H 3.562831 5.198341 4.597862 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695355148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151585864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 -0.000010 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3124 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000183 -0.000003236 -0.000002287 2 9 -0.000000345 -0.000001550 -0.000000933 3 9 0.000002493 0.000003103 0.000001539 4 8 0.000000689 0.000000856 0.000000494 5 7 -0.000002196 0.000000705 0.000000963 6 7 -0.000002305 0.000001507 0.000001753 7 7 -0.000002985 0.000002286 0.000002387 8 7 0.000000400 -0.000001002 -0.000000803 9 7 -0.000000226 0.000001621 0.000001262 10 6 -0.000002804 0.000002388 0.000002370 11 6 -0.000002279 0.000001474 0.000001501 12 6 -0.000001533 -0.000000452 0.000000067 13 6 0.000000327 -0.000000045 -0.000000143 14 6 0.000000856 -0.000001318 -0.000001061 15 6 0.000002539 -0.000001068 -0.000001396 16 6 0.000000196 -0.000001658 -0.000001336 17 6 -0.000000521 -0.000002814 -0.000001829 18 6 -0.000000077 -0.000001634 -0.000001113 19 6 -0.000000471 0.000001229 0.000000645 20 6 -0.000000114 -0.000000923 -0.000000655 21 6 -0.000000989 -0.000001408 -0.000000673 22 6 -0.000000868 -0.000000807 -0.000000296 23 6 -0.000000161 0.000000390 0.000000380 24 6 0.000000532 0.000000933 0.000000597 25 6 0.000000717 0.000000197 0.000000070 26 6 0.000000662 0.000000371 -0.000000006 27 6 0.000001374 0.000001551 0.000000731 28 6 0.000001860 0.000001901 0.000000938 29 6 0.000001462 0.000001243 0.000000464 30 6 0.000000710 0.000000045 -0.000000138 31 6 0.000000412 -0.000000428 -0.000000294 32 1 -0.000003198 0.000003141 0.000003007 33 1 -0.000002225 0.000000907 0.000001239 34 1 0.000000587 0.000000497 0.000000229 35 1 0.000000476 -0.000001992 -0.000001534 36 1 -0.000000931 -0.000003536 -0.000002201 37 1 -0.000001689 -0.000002252 -0.000001195 38 1 -0.000001696 -0.000001106 -0.000000401 39 1 0.000001185 0.000001832 0.000000982 40 1 0.000001261 0.000000631 0.000000139 41 1 0.000001669 0.000002153 0.000001056 42 1 0.000001785 0.000001585 0.000000646 43 1 0.000000434 -0.000000558 -0.000000517 44 1 -0.000001881 -0.000001012 -0.000000247 45 1 -0.000001808 -0.000000722 -0.000000049 46 1 0.000002939 -0.000000312 -0.000000980 47 1 0.000003002 -0.000001896 -0.000002089 48 1 0.000002920 -0.000000817 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000052 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 40 DE= -7.09D-11 DEPred=-9.35D-12 R= 7.58D+00 Trust test= 7.58D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00266 0.00308 0.00338 0.00394 0.00846 Eigenvalues --- 0.01012 0.01184 0.01426 0.01594 0.01649 Eigenvalues --- 0.01809 0.01887 0.02038 0.02065 0.02124 Eigenvalues --- 0.02125 0.02149 0.02170 0.02177 0.02191 Eigenvalues --- 0.02193 0.02200 0.02215 0.02218 0.02221 Eigenvalues --- 0.02237 0.02242 0.02258 0.02299 0.02463 Eigenvalues --- 0.02476 0.02503 0.02658 0.03271 0.04353 Eigenvalues --- 0.04577 0.04891 0.04976 0.05444 0.05535 Eigenvalues --- 0.05653 0.05780 0.05919 0.06226 0.07184 Eigenvalues --- 0.07379 0.08279 0.08602 0.09324 0.12579 Eigenvalues --- 0.14768 0.15157 0.15693 0.15907 0.15985 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16015 Eigenvalues --- 0.16029 0.16049 0.16209 0.16447 0.18302 Eigenvalues --- 0.19164 0.19838 0.21416 0.22006 0.22115 Eigenvalues --- 0.22877 0.22996 0.23277 0.23542 0.23739 Eigenvalues --- 0.24112 0.24605 0.24899 0.24963 0.24994 Eigenvalues --- 0.25026 0.25358 0.25603 0.25907 0.26470 Eigenvalues --- 0.26721 0.27372 0.29170 0.30503 0.30587 Eigenvalues --- 0.31115 0.33047 0.33734 0.34426 0.34491 Eigenvalues --- 0.34592 0.34636 0.34710 0.35001 0.35296 Eigenvalues --- 0.35361 0.35385 0.35422 0.35429 0.35456 Eigenvalues --- 0.35649 0.35918 0.35941 0.36208 0.36787 Eigenvalues --- 0.40098 0.41030 0.41222 0.42018 0.42364 Eigenvalues --- 0.42953 0.43805 0.45382 0.46185 0.46442 Eigenvalues --- 0.46523 0.46875 0.47001 0.47259 0.47673 Eigenvalues --- 0.47844 0.47951 0.48612 0.50492 0.50672 Eigenvalues --- 0.52123 0.52592 0.54088 0.55739 0.58985 Eigenvalues --- 0.64553 0.66627 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.93831376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66486571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24105 D6 -0.87300 0.00000 0.00000 0.00002 0.00002 -0.87299 D7 -2.97822 -0.00000 0.00000 0.00002 0.00002 -2.97820 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00000 -0.00000 -3.04850 D13 0.09834 -0.00000 0.00000 -0.00000 -0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00001 -0.00001 -1.57563 D15 2.56756 -0.00000 0.00000 -0.00001 -0.00001 2.56754 D16 0.51698 -0.00000 0.00000 -0.00001 -0.00001 0.51697 D17 1.45053 -0.00000 0.00000 -0.00001 -0.00001 1.45052 D18 -0.68949 -0.00000 0.00000 -0.00001 -0.00001 -0.68949 D19 -2.74006 0.00000 0.00000 -0.00001 -0.00001 -2.74007 D20 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12895 -0.00000 0.00000 0.00000 0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D25 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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=-1.949024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996075 7.974813 6.693977 2 9 0 -2.038128 10.787578 2.824712 3 9 0 2.440949 9.512467 0.035169 4 8 0 1.047971 8.396779 4.481107 5 7 0 1.087935 11.138996 5.108311 6 7 0 2.083346 10.848657 5.971084 7 7 0 2.747594 12.428243 4.491610 8 7 0 -0.526355 7.362081 6.472245 9 7 0 3.815185 4.285585 11.925220 10 6 0 3.051640 11.648996 5.561543 11 6 0 1.503432 12.072357 4.231497 12 6 0 -0.148085 10.400040 5.135557 13 6 0 -0.088705 9.166193 4.191895 14 6 0 -1.387568 8.313191 4.362776 15 6 0 -1.368388 7.090113 3.438880 16 6 0 -1.515881 7.867164 5.790905 17 6 0 -2.201029 7.295031 8.054209 18 6 0 -0.886079 7.039127 7.760470 19 6 0 3.019294 4.756699 11.220310 20 6 0 0.115072 6.461040 8.663558 21 6 0 -0.087260 6.431147 10.051187 22 6 0 0.859997 5.870703 10.893295 23 6 0 2.038726 5.334175 10.354914 24 6 0 2.256651 5.367954 8.970760 25 6 0 1.300283 5.927565 8.137024 26 6 0 0.048408 9.649376 2.757047 27 6 0 1.189593 9.340266 2.017450 28 6 0 1.330600 9.824672 0.724675 29 6 0 0.366471 10.621244 0.122429 30 6 0 -0.777357 10.936638 0.850031 31 6 0 -0.915588 10.450046 2.140768 32 1 0 4.011438 11.675365 6.058984 33 1 0 0.873578 12.455469 3.441210 34 1 0 0.878918 7.970455 5.343523 35 1 0 -2.246650 8.942976 4.115814 36 1 0 -2.738704 7.101051 8.971631 37 1 0 -0.983884 6.867282 10.480752 38 1 0 0.701051 5.852602 11.966631 39 1 0 3.171227 4.953649 8.558855 40 1 0 1.460894 5.950192 7.064504 41 1 0 1.965247 8.729733 2.462913 42 1 0 0.512652 10.983694 -0.889368 43 1 0 -1.563617 11.555334 0.430263 44 1 0 -0.969572 11.061133 4.855772 45 1 0 -0.295180 10.072934 6.166292 46 1 0 -0.483376 6.483231 3.642205 47 1 0 -2.259498 6.476095 3.593537 48 1 0 -1.340528 7.402883 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878578 0.000000 3 F 8.733002 5.428590 0.000000 4 O 4.629164 4.240704 4.790773 0.000000 5 N 5.404213 3.887234 5.496637 2.813314 0.000000 6 N 5.880652 5.185550 6.094946 3.050203 1.348895 7 N 7.594287 5.326674 5.334383 4.375104 2.190194 8 N 2.554237 5.227235 7.407091 2.741119 4.327971 9 N 9.347169 12.623645 13.060709 8.942830 10.043773 10 C 7.166372 5.842775 5.956384 3.969755 2.078860 11 C 6.565001 4.021485 5.004113 3.712092 1.346330 12 C 4.052338 3.010390 5.788336 2.423202 1.440328 13 C 4.016541 2.880682 4.878261 1.402738 2.473106 14 C 2.852419 2.985207 5.901185 2.439844 3.830027 15 C 3.745359 3.807493 5.653680 2.938095 5.021352 16 C 1.737269 4.195219 7.175794 2.927354 4.236824 17 C 1.715936 6.290633 9.527328 4.953474 5.854200 18 C 2.542637 6.303952 8.767371 4.042028 5.266839 19 C 8.187101 11.508044 12.167957 7.909056 9.045462 20 C 3.981205 7.579401 9.442987 4.702157 5.955628 21 C 4.702656 8.660619 10.779934 6.014836 6.926539 22 C 6.077075 9.883158 11.561174 6.894385 7.827700 23 C 6.762001 10.152058 11.140783 6.697967 7.882055 24 C 6.290516 9.251560 9.851687 5.549025 7.041969 25 C 4.973159 7.936333 8.932676 4.418870 6.031352 26 C 5.250948 2.377754 3.626516 2.353829 2.971200 27 C 6.422942 3.628301 2.350528 2.641937 3.577595 28 C 7.600964 4.084810 1.343788 4.028590 4.582859 29 C 7.841911 3.621063 2.353818 4.940725 5.064346 30 C 6.917140 2.347579 3.612445 4.792434 4.653302 31 C 5.584525 1.357131 4.071724 3.680850 3.646241 32 H 7.950003 6.917075 6.590213 4.692650 3.120632 33 H 6.755070 3.411738 4.766448 4.193419 2.135012 34 H 4.103574 4.773861 5.744245 0.976776 3.184126 35 H 2.854103 2.261190 6.240958 3.359509 4.114245 36 H 2.453041 7.201798 10.606794 6.015199 6.772990 37 H 4.428906 8.665743 11.306488 6.516405 7.169595 38 H 6.780369 10.743918 12.600858 7.913676 8.667882 39 H 7.116237 9.698067 9.693779 5.743813 7.382742 40 H 4.909273 7.322520 7.941149 3.581932 5.557830 41 H 6.564032 4.515820 2.594784 2.241731 3.684068 42 H 8.880971 4.509914 2.595690 5.985039 6.027207 43 H 7.355690 2.558905 4.512865 5.762482 5.393348 44 H 4.124449 2.311244 6.104771 3.362980 2.074409 45 H 3.460549 3.835980 6.737299 2.730092 2.041768 46 H 4.225137 4.648973 5.544245 2.590452 5.127829 47 H 3.521566 4.385086 6.631421 3.926341 5.936538 48 H 4.645045 3.482843 4.929883 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383824 6.348831 0.000000 9 N 9.029114 11.077057 7.618972 0.000000 10 C 1.321310 1.358097 5.657656 9.762131 0.000000 11 C 2.204519 1.319944 5.597114 11.188002 2.084516 12 C 2.424592 3.593499 3.340512 9.959598 3.461156 13 C 3.273226 4.333058 2.940468 9.943088 4.231078 14 C 4.589388 5.835222 2.469040 10.024011 5.680776 15 C 5.696769 6.822403 3.159792 10.332123 6.695205 16 C 4.677200 6.377212 1.303263 8.881317 5.934401 17 C 5.943360 7.970624 2.304699 7.761206 7.263672 18 C 5.150912 7.275410 1.375945 6.857770 6.449171 19 C 8.095821 10.207929 6.473312 1.162879 8.917760 20 C 5.511325 7.742276 2.454619 5.390907 6.720180 21 C 6.393213 8.655083 3.724013 4.831616 7.565418 22 C 7.106670 9.356598 4.867428 3.508647 8.162080 23 C 7.044818 9.230744 5.076137 2.592529 7.992457 24 C 6.250296 8.375649 4.238424 3.511322 7.190707 25 C 5.433382 7.592271 2.857610 4.834382 6.514226 26 C 3.988644 4.244575 4.400542 11.270060 4.569802 27 C 4.324958 4.252580 5.167484 11.428361 4.621478 28 C 5.398146 4.793355 6.522821 12.739971 5.448434 29 C 6.099684 5.293839 7.193014 13.832573 6.152266 30 C 5.866562 5.283111 6.667065 13.710863 6.112858 31 C 4.880965 4.781069 5.333735 12.494651 5.373834 32 H 2.099694 2.149602 6.274295 9.437165 1.081367 33 H 3.231972 2.148492 6.090122 12.139953 3.144864 34 H 3.182534 4.908113 1.902347 8.094360 4.277841 35 H 5.081586 6.101703 3.318345 10.928127 6.122464 36 H 6.804410 8.862789 3.348067 7.720362 8.114221 37 H 6.752507 8.984322 4.064762 5.637615 7.959200 38 H 7.925773 10.163825 5.828664 3.486415 8.952575 39 H 6.529254 8.520065 4.881250 3.491906 7.336611 40 H 5.057467 7.088055 2.508657 5.651563 6.104567 41 H 4.100128 4.290298 4.914600 10.616401 4.393616 42 H 7.039256 6.003050 8.269762 14.831893 6.964435 43 H 6.670864 5.986906 7.427303 14.625826 6.902131 44 H 3.257203 3.977302 4.061085 10.898579 4.124784 45 H 2.509429 4.196488 2.737841 9.140774 3.748453 46 H 5.573929 6.819371 2.963671 9.587263 6.547162 47 H 6.605476 7.829787 3.475013 10.541207 7.670733 48 H 6.033851 6.809998 4.161053 11.277612 6.882422 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552397 1.532929 0.000000 16 C 5.406631 2.952255 2.506220 1.501652 2.481448 17 C 7.152552 4.730136 4.783370 3.914722 4.694309 18 C 6.595211 4.327879 4.230241 3.663203 4.348719 19 C 10.230357 8.882781 8.860131 8.893528 9.232942 20 C 7.284064 5.294503 5.230215 4.917836 5.467508 21 C 8.259682 6.318167 6.466203 6.131143 6.767431 22 C 9.124367 7.394773 7.527885 7.325638 7.875338 23 C 9.120629 7.595184 7.562614 7.517962 7.907166 24 C 8.244815 6.768562 6.539485 6.571778 6.834357 25 C 7.283742 5.577599 5.289806 5.211594 5.526833 26 C 3.187779 2.501882 1.520215 2.534913 3.003671 27 C 3.530556 3.554588 2.528351 3.632795 3.691467 28 C 4.168904 4.687583 3.803898 4.786313 4.704175 29 C 4.503649 5.044319 4.345678 5.136566 5.145627 30 C 4.233931 4.364591 3.844057 4.426535 4.674101 31 C 3.585345 3.091977 2.557174 3.118691 3.630328 32 H 3.128483 4.447562 5.156854 6.582599 7.538701 33 H 1.080761 2.852962 3.508397 4.808381 5.814934 34 H 4.295605 2.645915 1.921544 2.493249 3.074581 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073318 5.684197 5.842360 4.953423 5.699931 37 H 8.504865 6.461428 6.755447 6.299464 7.055881 38 H 9.957985 8.250078 8.488234 8.260474 8.862084 39 H 8.496092 7.238783 6.887890 7.048135 7.168454 40 H 6.746010 5.109873 4.582118 4.582230 4.738080 41 H 3.809764 3.794617 2.720036 3.876126 3.841092 42 H 5.328236 6.089084 5.429933 6.190915 6.118171 43 H 4.911566 5.047596 4.693957 5.099720 5.387772 44 H 2.743728 1.090946 2.192591 2.822933 4.235049 45 H 3.313024 1.091353 2.182443 2.746394 4.181839 46 H 5.960956 4.205224 2.766985 2.164610 1.092196 47 H 6.773831 4.715212 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612041 5.694902 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717319 3.033518 2.501027 3.717701 1.402621 22 C 5.972020 4.411235 3.772080 2.451633 2.423868 23 C 6.315176 5.207084 4.265265 1.429651 2.798385 24 C 5.530779 4.942125 3.759570 2.452699 2.423958 25 C 4.146939 3.759788 2.481439 3.719217 1.402341 26 C 3.850659 6.217944 5.720219 10.217205 6.712437 27 C 4.871200 7.219541 6.525790 10.442678 7.322246 28 C 6.131964 8.520185 7.885134 11.776859 8.707318 29 C 6.577221 8.976018 8.528782 12.829393 9.503757 30 C 5.863389 8.196849 7.934518 12.654995 9.048680 31 C 4.511667 6.824608 6.573910 11.416461 7.715000 32 H 6.717553 7.858944 6.955245 8.688589 7.011039 33 H 5.681824 7.573842 7.147667 11.153006 7.986327 34 H 2.438418 4.158135 3.134361 7.031790 3.726182 35 H 2.120691 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611133 2.940843 37 H 4.824671 2.748185 2.727459 4.585513 2.162159 38 H 6.863879 5.080326 4.649582 2.670627 3.409378 39 H 6.174066 5.881995 4.631238 2.673054 3.409293 40 H 3.762715 4.024647 2.679259 4.596060 2.151553 41 H 4.892628 7.118905 6.249185 9.674090 6.856975 42 H 7.645505 10.047779 9.609149 13.845686 10.576902 43 H 6.507024 8.756770 8.636383 13.551739 9.826341 44 H 3.372590 5.092151 4.961932 9.806339 6.069311 45 H 2.548814 3.861766 3.477722 8.049297 4.410263 46 H 2.756492 4.803658 4.175080 8.525097 5.056937 47 H 2.704896 4.535600 4.423417 9.433432 5.598564 48 H 3.435119 5.728409 5.400109 10.195709 6.506955 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386693 0.000000 26 C 7.973700 9.007529 8.961580 7.862388 6.660573 27 C 8.639112 9.535571 9.288870 8.078762 7.007708 28 C 10.025476 10.920447 10.649297 9.419014 8.374443 29 C 10.786243 11.782307 11.638441 10.462447 9.334687 30 C 10.268250 11.367136 11.386867 10.303480 9.083374 31 C 8.911364 10.036424 10.117921 9.085128 7.830582 32 H 7.761369 8.185124 7.909318 7.165275 6.686242 33 H 8.994857 9.944490 9.993483 9.095146 8.052719 34 H 5.046293 5.933741 5.780067 4.672046 3.486345 35 H 6.797125 8.063769 8.385361 7.525358 6.151713 36 H 2.940130 4.261126 5.278178 5.287456 4.288012 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190127 8.970338 8.591793 7.330658 6.363165 42 H 11.865131 12.848909 12.675956 11.480426 10.375961 43 H 10.999959 12.151706 12.254730 11.216871 9.963327 44 H 7.014811 8.169428 8.490493 7.730066 6.501721 45 H 5.329001 6.429442 6.741477 6.042658 4.859360 46 H 6.421422 7.399874 7.262355 6.094677 4.867608 47 H 6.813360 7.961420 8.092894 7.109016 5.797948 48 H 7.821813 8.914306 8.894363 7.769363 6.492900 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541934 5.454310 6.250345 7.045540 7.114174 33 H 3.003854 3.439687 3.809137 3.825683 3.427338 34 H 3.193490 3.610493 4.997589 5.877849 5.633202 35 H 2.759083 4.045830 5.007387 5.058864 4.098640 36 H 7.272070 8.294952 9.591122 10.017098 9.193422 37 H 8.274134 9.081142 10.453900 11.100025 10.457204 38 H 9.982879 10.554083 11.939650 12.772510 12.313079 39 H 8.090911 8.121531 9.406867 10.543319 10.526797 40 H 5.850920 6.085964 7.431151 8.438537 8.276116 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166067 43 H 3.412509 3.873739 3.385020 2.166224 1.084985 44 H 2.726534 3.959729 4.887289 4.937920 4.012283 45 H 3.452594 4.467018 5.684716 6.104647 5.407506 46 H 3.330281 3.687995 4.792465 5.498565 5.264551 47 H 4.011964 4.752237 5.686136 6.010538 5.442427 48 H 2.666320 3.208602 3.972327 4.292069 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413222 0.000000 33 H 2.985630 4.160225 0.000000 34 H 4.430154 4.904175 4.871773 0.000000 35 H 2.818473 7.099685 4.746421 3.496032 0.000000 36 H 7.823056 8.658654 8.503171 5.196751 5.216682 37 H 9.077236 8.223317 9.177862 5.574778 6.812894 38 H 10.968026 8.931043 10.784730 6.955753 8.937264 39 H 9.386388 7.220581 9.367325 4.969322 8.062800 40 H 7.080928 6.347753 7.469393 2.716972 5.603340 41 H 3.370825 5.078915 4.003738 3.170887 4.529639 42 H 3.392104 7.810218 4.588060 6.932726 6.068782 43 H 2.137154 7.923266 3.976929 6.554193 4.568832 44 H 2.783450 5.160956 2.709679 3.634158 2.581677 45 H 4.090473 4.596331 3.803753 2.544774 3.047869 46 H 4.263419 7.280277 6.127752 2.638591 3.063296 47 H 4.439473 8.510904 6.752205 3.891685 2.521594 48 H 3.086876 7.768249 5.615344 3.736388 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326261 0.000000 38 H 4.728695 2.465038 0.000000 39 H 6.301508 4.961918 4.303815 0.000000 40 H 4.753760 4.299854 4.961626 2.480206 0.000000 41 H 8.194093 8.743674 10.009831 7.271431 5.399524 42 H 11.085374 12.184584 13.843421 11.519478 9.460411 43 H 9.704454 11.105235 13.066662 11.492389 9.196653 44 H 5.979328 7.016337 8.971292 8.255931 6.075144 45 H 4.761599 5.418956 7.242072 6.629285 4.570294 46 H 5.819878 6.867585 8.431881 6.314205 3.971957 47 H 5.435448 7.015265 8.902937 7.514320 5.115222 48 H 6.733486 8.114480 9.912028 8.024147 5.638457 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525686 0.000000 44 H 4.446837 5.933770 4.492467 0.000000 45 H 4.541887 7.159918 6.058752 1.774487 0.000000 46 H 3.526082 6.463853 6.099977 4.760915 4.392312 47 H 4.919925 6.935395 6.024053 4.927445 4.838891 48 H 3.562826 5.198338 4.597863 4.426221 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738683 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696395879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152626422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000222 -0.000003292 -0.000002031 2 9 -0.000000206 -0.000001568 -0.000001201 3 9 0.000002652 0.000003047 0.000001426 4 8 0.000000872 0.000000813 0.000000072 5 7 -0.000001973 0.000001056 0.000000952 6 7 -0.000002308 0.000001515 0.000001549 7 7 -0.000002712 0.000002718 0.000002330 8 7 0.000000378 -0.000001085 -0.000000650 9 7 -0.000000390 0.000001710 0.000001098 10 6 -0.000002986 0.000001995 0.000002533 11 6 -0.000002515 0.000000972 0.000001697 12 6 -0.000001575 -0.000000738 0.000000094 13 6 0.000000476 0.000000461 -0.000000154 14 6 0.000000476 -0.000002049 -0.000001024 15 6 0.000002662 -0.000000759 -0.000001161 16 6 0.000000463 -0.000001531 -0.000001394 17 6 -0.000000662 -0.000002777 -0.000002111 18 6 -0.000000147 -0.000001603 -0.000000886 19 6 0.000000098 0.000000957 0.000001178 20 6 -0.000000100 -0.000000944 -0.000000591 21 6 -0.000001048 -0.000001364 -0.000000858 22 6 -0.000001004 -0.000000777 -0.000000296 23 6 -0.000000419 0.000000491 0.000000272 24 6 0.000000759 0.000000894 0.000000567 25 6 0.000000393 0.000000391 -0.000000033 26 6 0.000000553 0.000000263 0.000000250 27 6 0.000001710 0.000001510 0.000000543 28 6 0.000001533 0.000002028 0.000001164 29 6 0.000001529 0.000001208 0.000000438 30 6 0.000000849 0.000000011 -0.000000159 31 6 -0.000000025 -0.000000161 -0.000000180 32 1 -0.000003110 0.000003196 0.000002961 33 1 -0.000002272 0.000000953 0.000001156 34 1 0.000000505 0.000000540 0.000000329 35 1 0.000000453 -0.000001879 -0.000001524 36 1 -0.000000916 -0.000003521 -0.000002323 37 1 -0.000001648 -0.000002368 -0.000001192 38 1 -0.000001717 -0.000001153 -0.000000350 39 1 0.000001278 0.000001836 0.000000928 40 1 0.000001360 0.000000637 0.000000105 41 1 0.000001688 0.000002060 0.000001088 42 1 0.000001734 0.000001579 0.000000714 43 1 0.000000476 -0.000000575 -0.000000545 44 1 -0.000001914 -0.000000977 -0.000000291 45 1 -0.000001813 -0.000000615 0.000000012 46 1 0.000002937 -0.000000335 -0.000000993 47 1 0.000002953 -0.000001944 -0.000002122 48 1 0.000002898 -0.000000826 -0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000097 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 41 DE= 6.28D-11 DEPred=-1.95D-11 R=-3.22D+00 Trust test=-3.22D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00262 0.00325 0.00355 0.00385 0.00855 Eigenvalues --- 0.01002 0.01170 0.01420 0.01629 0.01648 Eigenvalues --- 0.01814 0.01889 0.02043 0.02065 0.02122 Eigenvalues --- 0.02126 0.02144 0.02170 0.02180 0.02188 Eigenvalues --- 0.02190 0.02199 0.02216 0.02218 0.02220 Eigenvalues --- 0.02233 0.02242 0.02251 0.02304 0.02458 Eigenvalues --- 0.02479 0.02506 0.02658 0.03271 0.04318 Eigenvalues --- 0.04604 0.04884 0.04912 0.05445 0.05520 Eigenvalues --- 0.05644 0.05794 0.05904 0.06214 0.07021 Eigenvalues --- 0.07383 0.08281 0.08701 0.09319 0.12581 Eigenvalues --- 0.14798 0.15256 0.15703 0.15906 0.15984 Eigenvalues --- 0.15999 0.16001 0.16005 0.16005 0.16015 Eigenvalues --- 0.16028 0.16049 0.16216 0.16482 0.18406 Eigenvalues --- 0.19141 0.19921 0.21339 0.22004 0.22114 Eigenvalues --- 0.22724 0.22977 0.23275 0.23542 0.23782 Eigenvalues --- 0.24295 0.24618 0.24893 0.24956 0.24988 Eigenvalues --- 0.25015 0.25361 0.25537 0.25895 0.26674 Eigenvalues --- 0.26723 0.27616 0.29160 0.30520 0.30560 Eigenvalues --- 0.31137 0.33107 0.33723 0.34428 0.34484 Eigenvalues --- 0.34588 0.34638 0.34707 0.34999 0.35291 Eigenvalues --- 0.35360 0.35385 0.35423 0.35430 0.35461 Eigenvalues --- 0.35648 0.35934 0.35939 0.36198 0.36795 Eigenvalues --- 0.40377 0.41067 0.41323 0.42040 0.42383 Eigenvalues --- 0.42954 0.43708 0.45382 0.46091 0.46466 Eigenvalues --- 0.46530 0.46889 0.46999 0.47256 0.47650 Eigenvalues --- 0.47829 0.47938 0.48581 0.50314 0.50656 Eigenvalues --- 0.52079 0.52625 0.54038 0.55762 0.59004 Eigenvalues --- 0.64569 0.66570 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.20310407D-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= 2.61712958D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -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 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.023619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974780 6.693969 2 9 0 -2.038124 10.787595 2.824721 3 9 0 2.440936 9.512459 0.035162 4 8 0 1.047963 8.396762 4.481094 5 7 0 1.087958 11.138978 5.108306 6 7 0 2.083378 10.848618 5.971062 7 7 0 2.747623 12.428213 4.491595 8 7 0 -0.526358 7.362091 6.472252 9 7 0 3.815201 4.285640 11.925238 10 6 0 3.051675 11.648951 5.561517 11 6 0 1.503453 12.072344 4.231496 12 6 0 -0.148069 10.400034 5.135558 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387577 8.313198 4.362780 15 6 0 -1.368416 7.090125 3.438879 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201045 7.294996 8.054200 18 6 0 -0.886087 7.039118 7.760471 19 6 0 3.019305 4.756742 11.220326 20 6 0 0.115066 6.461041 8.663562 21 6 0 -0.087297 6.431090 10.051185 22 6 0 0.859965 5.870660 10.893296 23 6 0 2.038731 5.334203 10.354926 24 6 0 2.256686 5.368037 8.970778 25 6 0 1.300313 5.927634 8.137039 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017445 28 6 0 1.330591 9.824670 0.724672 29 6 0 0.366467 10.621253 0.122431 30 6 0 -0.777357 10.936653 0.850037 31 6 0 -0.915589 10.450056 2.140773 32 1 0 4.011481 11.675304 6.058944 33 1 0 0.873593 12.455470 3.441222 34 1 0 0.878916 7.970451 5.343517 35 1 0 -2.246655 8.942993 4.115827 36 1 0 -2.738726 7.101001 8.971615 37 1 0 -0.983950 6.867168 10.480746 38 1 0 0.700994 5.852514 11.966628 39 1 0 3.171290 4.953787 8.558879 40 1 0 1.460949 5.950302 7.064523 41 1 0 1.965233 8.729718 2.462903 42 1 0 0.512647 10.983705 -0.889364 43 1 0 -1.563612 11.555356 0.430274 44 1 0 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6.290647 9.527334 4.953486 5.854231 18 C 2.542637 6.303959 8.767377 4.042037 5.266848 19 C 8.187103 11.508039 12.167960 7.909057 9.045431 20 C 3.981206 7.579403 9.442993 4.702164 5.955624 21 C 4.702655 8.660638 10.779959 6.014865 6.926578 22 C 6.077075 9.883171 11.561196 6.894409 7.827724 23 C 6.762003 10.152055 11.140787 6.697969 7.882031 24 C 6.290519 9.251541 9.851670 5.549004 7.041901 25 C 4.973162 7.936315 8.932659 4.418847 6.031287 26 C 5.250959 2.377754 3.626516 2.353827 2.971197 27 C 6.422950 3.628301 2.350528 2.641933 3.577588 28 C 7.600972 4.084809 1.343788 4.028586 4.582851 29 C 7.841921 3.621063 2.353818 4.940722 5.064340 30 C 6.917153 2.347579 3.612445 4.792432 4.653298 31 C 5.584539 1.357130 4.071725 3.680850 3.646240 32 H 7.950044 6.917076 6.590179 4.692641 3.120632 33 H 6.755102 3.411741 4.766458 4.193429 2.135012 34 H 4.103585 4.773862 5.744244 0.976776 3.184115 35 H 2.854103 2.261194 6.240964 3.359508 4.114244 36 H 2.453039 7.201814 10.606800 6.015213 6.773029 37 H 4.428904 8.665780 11.306530 6.516452 7.169677 38 H 6.780367 10.743940 12.600892 7.913710 8.667931 39 H 7.116241 9.698035 9.693744 5.743773 7.382636 40 H 4.909279 7.322488 7.941111 3.581875 5.557721 41 H 6.564037 4.515821 2.594784 2.241727 3.684061 42 H 8.880980 4.509914 2.595691 5.985036 6.027200 43 H 7.355705 2.558905 4.512865 5.762481 5.393346 44 H 4.124488 2.311249 6.104767 3.362981 2.074409 45 H 3.460591 3.835985 6.737295 2.730095 2.041769 46 H 4.225118 4.648970 5.544245 2.590451 5.127828 47 H 3.521532 4.385084 6.631426 3.926340 5.936538 48 H 4.645025 3.482836 4.929890 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383809 6.348822 0.000000 9 N 9.029070 11.077015 7.618973 0.000000 10 C 1.321310 1.358097 5.657644 9.762083 0.000000 11 C 2.204519 1.319944 5.597106 11.187967 2.084516 12 C 2.424593 3.593499 3.340501 9.959572 3.461156 13 C 3.273219 4.333058 2.940467 9.943083 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696762 6.822402 3.159807 10.332150 6.695199 16 C 4.677202 6.377217 1.303263 8.881318 5.934404 17 C 5.943397 7.970658 2.304699 7.761209 7.263709 18 C 5.150922 7.275421 1.375945 6.857772 6.449181 19 C 8.095782 10.207894 6.473313 1.162879 8.917719 20 C 5.511319 7.742274 2.454619 5.390909 6.720177 21 C 6.393261 8.655131 3.724017 4.831616 7.565470 22 C 7.106701 9.356630 4.867432 3.508647 8.162115 23 C 7.044788 9.230718 5.076138 2.592529 7.992426 24 C 6.250208 8.375570 4.238422 3.511323 7.190615 25 C 5.433298 7.592200 2.857606 4.834383 6.514143 26 C 3.988634 4.244572 4.400542 11.270057 4.569792 27 C 4.324939 4.252571 5.167486 11.428360 4.621459 28 C 5.398126 4.793342 6.522824 12.739970 5.448413 29 C 6.099669 5.293827 7.193017 13.832570 6.152248 30 C 5.866553 5.283103 6.667067 13.710858 6.112846 31 C 4.880959 4.781066 5.333736 12.494645 5.373827 32 H 2.099694 2.149602 6.274282 9.437112 1.081367 33 H 3.231972 2.148492 6.090116 12.139923 3.144864 34 H 3.182513 4.908104 1.902351 8.094359 4.277824 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804457 8.862832 3.348067 7.720369 8.114269 37 H 6.752606 8.984419 4.064771 5.637614 7.959305 38 H 7.925834 10.163888 5.828669 3.486415 8.952644 39 H 6.529118 8.519938 4.881244 3.491907 7.336465 40 H 5.057328 7.087934 2.508649 5.651563 6.104428 41 H 4.100107 4.290291 4.914602 10.616402 4.393596 42 H 7.039239 6.003037 8.269765 14.831890 6.964415 43 H 6.670858 5.986900 7.427305 14.625820 6.902122 44 H 3.257206 3.977300 4.061076 10.898552 4.124785 45 H 2.509434 4.196489 2.737829 9.140745 3.748455 46 H 5.573920 6.819370 2.963691 9.587298 6.547155 47 H 6.605471 7.829787 3.475029 10.541240 7.670728 48 H 6.033843 6.809996 4.161066 11.277640 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481448 17 C 7.152581 4.730162 4.783382 3.914721 4.694298 18 C 6.595220 4.327885 4.230247 3.663205 4.348724 19 C 10.230326 8.882758 8.860126 8.893532 9.232968 20 C 7.284061 5.294498 5.230217 4.917839 5.467520 21 C 8.259722 6.318196 6.466226 6.131151 6.767436 22 C 9.124393 7.394789 7.527901 7.325645 7.875349 23 C 9.120606 7.595166 7.562612 7.517966 7.907188 24 C 8.244748 6.768511 6.539463 6.571778 6.834388 25 C 7.283679 5.577549 5.289782 5.211592 5.526862 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554584 2.528351 3.632797 3.691469 28 C 4.168901 4.687579 3.803897 4.786316 4.704178 29 C 4.503645 5.044317 4.345678 5.136570 5.145630 30 C 4.233929 4.364591 3.844057 4.426539 4.674101 31 C 3.585346 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447562 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508404 4.808386 5.814941 34 H 4.295598 2.645906 1.921542 2.493253 3.074592 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073355 5.684228 5.842374 4.953421 5.699916 37 H 8.504948 6.461491 6.755488 6.299477 7.055878 38 H 9.958036 8.250112 8.488261 8.260484 8.862090 39 H 8.495986 7.238707 6.887851 7.048132 7.168492 40 H 6.745905 5.109790 4.582070 4.582225 4.738121 41 H 3.809765 3.794613 2.720035 3.876127 3.841095 42 H 5.328231 6.089082 5.429933 6.190919 6.118174 43 H 4.911564 5.047597 4.693958 5.099724 5.387772 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960959 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217203 6.712440 27 C 4.871202 7.219548 6.525796 10.442679 7.322251 28 C 6.131967 8.520193 7.885140 11.776859 8.707323 29 C 6.577225 8.976027 8.528788 12.829392 9.503761 30 C 5.863394 8.196860 7.934525 12.654992 9.048684 31 C 4.511671 6.824619 6.573917 11.416458 7.715003 32 H 6.717556 7.858983 6.955257 8.688543 7.011036 33 H 5.681830 7.573867 7.147675 11.152980 7.986325 34 H 2.438422 4.158148 3.134371 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611140 2.940846 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892628 7.118912 6.249191 9.674093 6.856981 42 H 7.645510 10.047788 9.609156 13.845685 10.576907 43 H 6.507030 8.756782 8.636390 13.551735 9.826344 44 H 3.372596 5.092178 4.961938 9.806315 6.069306 45 H 2.548820 3.861799 3.477730 8.049271 4.410257 46 H 2.756492 4.803648 4.175089 8.525131 5.056956 47 H 2.704895 4.535580 4.423419 9.433463 5.598577 48 H 3.435119 5.728399 5.400114 10.195735 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973722 9.007547 8.961579 7.862368 6.660553 27 C 8.639136 9.535592 9.288872 8.078743 7.007689 28 C 10.025500 10.920467 10.649298 9.418996 8.374425 29 C 10.786265 11.782326 11.638441 10.462430 9.334670 30 C 10.268271 11.367152 11.386865 10.303461 9.083357 31 C 8.911385 10.036440 10.117919 9.085109 7.830564 32 H 7.761427 8.185164 7.909284 7.165172 6.686152 33 H 8.994892 9.944513 9.993463 9.095089 8.052666 34 H 5.046319 5.933762 5.780069 4.672026 3.486322 35 H 6.797129 8.063771 8.385359 7.525353 6.151708 36 H 2.940124 4.261124 5.278184 5.287467 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190153 8.970360 8.591796 7.330640 6.363145 42 H 11.865153 12.848928 12.675957 11.480409 10.375945 43 H 10.999979 12.151722 12.254728 11.216853 9.963310 44 H 7.014837 8.169442 8.490474 7.730019 6.501676 45 H 5.329031 6.429458 6.741455 6.042604 4.859305 46 H 6.421433 7.399891 7.262385 6.094718 4.867647 47 H 6.813356 7.961425 8.092921 7.109060 5.797991 48 H 7.821821 8.914319 8.894386 7.769393 6.492927 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454287 6.250318 7.045518 7.114160 33 H 3.003864 3.439699 3.809147 3.825689 3.427342 34 H 3.193489 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045834 5.007393 5.058871 4.098646 36 H 7.272081 8.294961 9.591130 10.017108 9.193433 37 H 8.274174 9.081183 10.453942 11.100065 10.457243 38 H 9.982907 10.554114 11.939681 12.772540 12.313105 39 H 8.090875 8.121494 9.406832 10.543285 10.526763 40 H 5.850879 6.085922 7.431112 8.438501 8.276082 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887284 4.937917 4.012282 45 H 3.452595 4.467016 5.684713 6.104646 5.407506 46 H 3.330279 3.687994 4.792464 5.498564 5.264549 47 H 4.011965 4.752240 5.686140 6.010542 5.442429 48 H 2.666319 3.208607 3.972332 4.292073 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904155 4.871772 0.000000 35 H 2.818478 7.099682 4.746424 3.496034 0.000000 36 H 7.823069 8.658706 8.503201 5.196765 5.216679 37 H 9.077274 8.223432 9.177935 5.574820 6.812904 38 H 10.968052 8.931122 10.784775 6.955782 8.937268 39 H 9.386354 7.220415 9.367235 4.969285 8.062791 40 H 7.080892 6.347602 7.469304 2.716914 5.603332 41 H 3.370826 5.078889 4.003750 3.170885 4.529641 42 H 3.392104 7.810194 4.588066 6.932724 6.068789 43 H 2.137154 7.923255 3.976931 6.554193 4.568839 44 H 2.783450 5.160957 2.709672 3.634151 2.581677 45 H 4.090475 4.596335 3.803750 2.544767 3.047868 46 H 4.263416 7.280267 6.127760 2.638605 3.063296 47 H 4.439473 8.510897 6.752211 3.891697 2.521595 48 H 3.086873 7.768239 5.615351 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743716 10.009865 7.271393 5.399478 42 H 11.085384 12.184625 13.843451 11.519444 9.460377 43 H 9.704467 11.105273 13.066687 11.492356 9.196622 44 H 5.979360 7.016396 8.971322 8.255860 6.075072 45 H 4.761637 5.419024 7.242106 6.629206 4.570207 46 H 5.819865 6.867587 8.431893 6.314256 3.972011 47 H 5.435422 7.015244 8.902932 7.514379 5.115288 48 H 6.733471 8.114481 9.912037 8.024183 5.638493 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933766 4.492467 0.000000 45 H 4.541884 7.159916 6.058753 1.774487 0.000000 46 H 3.526082 6.463851 6.099974 4.760915 4.392315 47 H 4.919928 6.935399 6.024055 4.927446 4.838894 48 H 3.562832 5.198341 4.597860 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694930167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151160935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000017 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3334 925. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000154 -0.000003273 -0.000002267 2 9 -0.000000312 -0.000001569 -0.000000942 3 9 0.000002494 0.000003102 0.000001527 4 8 0.000000644 0.000000832 0.000000531 5 7 -0.000002169 0.000000695 0.000000946 6 7 -0.000002310 0.000001623 0.000001706 7 7 -0.000002948 0.000002368 0.000002353 8 7 0.000000474 -0.000001071 -0.000000692 9 7 -0.000000294 0.000001653 0.000001199 10 6 -0.000002788 0.000002226 0.000002460 11 6 -0.000002368 0.000001418 0.000001556 12 6 -0.000001563 -0.000000541 0.000000038 13 6 0.000000461 0.000000106 -0.000000109 14 6 0.000000835 -0.000001492 -0.000001045 15 6 0.000002588 -0.000000992 -0.000001344 16 6 0.000000075 -0.000001561 -0.000001383 17 6 -0.000000493 -0.000002797 -0.000001861 18 6 -0.000000119 -0.000001624 -0.000001135 19 6 -0.000000224 0.000001093 0.000000864 20 6 -0.000000098 -0.000000936 -0.000000634 21 6 -0.000000977 -0.000001390 -0.000000749 22 6 -0.000000931 -0.000000775 -0.000000306 23 6 -0.000000287 0.000000460 0.000000317 24 6 0.000000522 0.000000952 0.000000505 25 6 0.000000635 0.000000206 0.000000076 26 6 0.000000620 0.000000346 -0.000000016 27 6 0.000001441 0.000001539 0.000000683 28 6 0.000001830 0.000001904 0.000000971 29 6 0.000001474 0.000001244 0.000000448 30 6 0.000000748 0.000000026 -0.000000128 31 6 0.000000338 -0.000000382 -0.000000266 32 1 -0.000003170 0.000003164 0.000002993 33 1 -0.000002221 0.000000916 0.000001212 34 1 0.000000590 0.000000518 0.000000196 35 1 0.000000450 -0.000001935 -0.000001560 36 1 -0.000000912 -0.000003544 -0.000002221 37 1 -0.000001690 -0.000002256 -0.000001200 38 1 -0.000001684 -0.000001124 -0.000000370 39 1 0.000001224 0.000001822 0.000000990 40 1 0.000001277 0.000000640 0.000000140 41 1 0.000001652 0.000002155 0.000001065 42 1 0.000001781 0.000001585 0.000000654 43 1 0.000000429 -0.000000557 -0.000000520 44 1 -0.000001894 -0.000001004 -0.000000260 45 1 -0.000001803 -0.000000712 -0.000000040 46 1 0.000002930 -0.000000307 -0.000000984 47 1 0.000002978 -0.000001925 -0.000002091 48 1 0.000002920 -0.000000827 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000048 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 42 DE= 1.00D-11 DEPred=-3.02D-11 R=-3.31D-01 Trust test=-3.31D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00264 0.00317 0.00345 0.00394 0.00847 Eigenvalues --- 0.01008 0.01179 0.01425 0.01602 0.01648 Eigenvalues --- 0.01810 0.01887 0.02037 0.02065 0.02124 Eigenvalues --- 0.02126 0.02147 0.02170 0.02179 0.02191 Eigenvalues --- 0.02193 0.02200 0.02215 0.02218 0.02221 Eigenvalues --- 0.02236 0.02242 0.02255 0.02300 0.02467 Eigenvalues --- 0.02475 0.02505 0.02661 0.03271 0.04343 Eigenvalues --- 0.04585 0.04892 0.04971 0.05446 0.05535 Eigenvalues --- 0.05652 0.05805 0.05921 0.06226 0.07161 Eigenvalues --- 0.07385 0.08280 0.08646 0.09304 0.12578 Eigenvalues --- 0.14775 0.15183 0.15711 0.15906 0.15984 Eigenvalues --- 0.15999 0.16001 0.16005 0.16005 0.16015 Eigenvalues --- 0.16030 0.16048 0.16211 0.16460 0.18326 Eigenvalues --- 0.19160 0.19861 0.21419 0.22006 0.22110 Eigenvalues --- 0.22874 0.22988 0.23290 0.23543 0.23758 Eigenvalues --- 0.24164 0.24616 0.24903 0.24966 0.24990 Eigenvalues --- 0.25034 0.25410 0.25638 0.25911 0.26479 Eigenvalues --- 0.26754 0.27418 0.29163 0.30512 0.30545 Eigenvalues --- 0.31111 0.33063 0.33730 0.34429 0.34492 Eigenvalues --- 0.34602 0.34631 0.34711 0.35000 0.35294 Eigenvalues --- 0.35360 0.35385 0.35425 0.35430 0.35460 Eigenvalues --- 0.35650 0.35928 0.35939 0.36202 0.36778 Eigenvalues --- 0.40224 0.41109 0.41178 0.42076 0.42371 Eigenvalues --- 0.42953 0.43835 0.45382 0.46143 0.46472 Eigenvalues --- 0.46525 0.46888 0.47000 0.47260 0.47652 Eigenvalues --- 0.47851 0.47950 0.48643 0.50460 0.50673 Eigenvalues --- 0.52058 0.52611 0.54089 0.55750 0.59010 Eigenvalues --- 0.64617 0.66610 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.19559659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64218525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 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0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.453223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996079 7.974805 6.693974 2 9 0 -2.038127 10.787582 2.824715 3 9 0 2.440944 9.512465 0.035166 4 8 0 1.047969 8.396775 4.481103 5 7 0 1.087941 11.138991 5.108310 6 7 0 2.083353 10.848647 5.971080 7 7 0 2.747603 12.428234 4.491607 8 7 0 -0.526355 7.362084 6.472247 9 7 0 3.815189 4.285599 11.925225 10 6 0 3.051649 11.648983 5.561538 11 6 0 1.503438 12.072353 4.231498 12 6 0 -0.148081 10.400039 5.135557 13 6 0 -0.088706 9.166193 4.191894 14 6 0 -1.387570 8.313193 4.362777 15 6 0 -1.368394 7.090116 3.438880 16 6 0 -1.515882 7.867164 5.790906 17 6 0 -2.201033 7.295022 8.054206 18 6 0 -0.886081 7.039125 7.760470 19 6 0 3.019296 4.756710 11.220315 20 6 0 0.115070 6.461040 8.663559 21 6 0 -0.087270 6.431132 10.051186 22 6 0 0.859989 5.870692 10.893295 23 6 0 2.038727 5.334183 10.354918 24 6 0 2.256660 5.367976 8.970765 25 6 0 1.300291 5.927583 8.137028 26 6 0 0.048406 9.649376 2.757046 27 6 0 1.189591 9.340265 2.017448 28 6 0 1.330597 9.824672 0.724673 29 6 0 0.366469 10.621247 0.122429 30 6 0 -0.777358 10.936642 0.850032 31 6 0 -0.915589 10.450049 2.140769 32 1 0 4.011449 11.675348 6.058975 33 1 0 0.873584 12.455469 3.441213 34 1 0 0.878918 7.970455 5.343522 35 1 0 -2.246651 8.942980 4.115817 36 1 0 -2.738709 7.101038 8.971626 37 1 0 -0.983901 6.867253 10.480750 38 1 0 0.701036 5.852579 11.966630 39 1 0 3.171243 4.953685 8.558861 40 1 0 1.460908 5.950220 7.064509 41 1 0 1.965243 8.729729 2.462909 42 1 0 0.512649 10.983697 -0.889368 43 1 0 -1.563617 11.555339 0.430266 44 1 0 -0.969566 11.061134 4.855773 45 1 0 -0.295176 10.072934 6.166292 46 1 0 -0.483383 6.483232 3.642203 47 1 0 -2.259505 6.476100 3.593538 48 1 0 -1.340536 7.402887 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878582 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629167 4.240704 4.790773 0.000000 5 N 5.404223 3.887235 5.496635 2.813314 0.000000 6 N 5.880661 5.185551 6.094943 3.050201 1.348895 7 N 7.594296 5.326676 5.334380 4.375103 2.190194 8 N 2.554237 5.227235 7.407092 2.741119 4.327968 9 N 9.347170 12.623643 13.060711 8.942830 10.043763 10 C 7.166381 5.842777 5.956380 3.969752 2.078860 11 C 6.565010 4.021487 5.004113 3.712092 1.346330 12 C 4.052347 3.010391 5.788335 2.423202 1.440328 13 C 4.016544 2.880682 4.878260 1.402739 2.473105 14 C 2.852419 2.985207 5.901185 2.439844 3.830027 15 C 3.745353 3.807492 5.653681 2.938095 5.021352 16 C 1.737269 4.195220 7.175795 2.927354 4.236824 17 C 1.715935 6.290636 9.527330 4.953477 5.854208 18 C 2.542637 6.303953 8.767373 4.042030 5.266841 19 C 8.187101 11.508043 12.167960 7.909056 9.045454 20 C 3.981205 7.579401 9.442989 4.702159 5.955627 21 C 4.702656 8.660623 10.779942 6.014844 6.926549 22 C 6.077075 9.883161 11.561180 6.894391 7.827706 23 C 6.762002 10.152057 11.140785 6.697967 7.882048 24 C 6.290517 9.251554 9.851684 5.549019 7.041951 25 C 4.973159 7.936328 8.932673 4.418865 6.031335 26 C 5.250951 2.377754 3.626516 2.353829 2.971200 27 C 6.422944 3.628301 2.350528 2.641936 3.577594 28 C 7.600966 4.084810 1.343788 4.028590 4.582858 29 C 7.841913 3.621063 2.353818 4.940725 5.064345 30 C 6.917143 2.347579 3.612445 4.792434 4.653302 31 C 5.584528 1.357131 4.071725 3.680850 3.646241 32 H 7.950012 6.917076 6.590207 4.692646 3.120632 33 H 6.755080 3.411741 4.766450 4.193421 2.135012 34 H 4.103577 4.773860 5.744246 0.976776 3.184122 35 H 2.854103 2.261190 6.240959 3.359509 4.114245 36 H 2.453040 7.201801 10.606796 6.015203 6.773000 37 H 4.428905 8.665752 11.306500 6.516417 7.169615 38 H 6.780368 10.743923 12.600868 7.913684 8.667894 39 H 7.116238 9.698058 9.693771 5.743803 7.382714 40 H 4.909274 7.322511 7.941141 3.581917 5.557802 41 H 6.564034 4.515820 2.594784 2.241731 3.684067 42 H 8.880973 4.509914 2.595691 5.985039 6.027206 43 H 7.355693 2.558905 4.512865 5.762482 5.393348 44 H 4.124460 2.311244 6.104769 3.362980 2.074409 45 H 3.460559 3.835980 6.737299 2.730093 2.041768 46 H 4.225132 4.648972 5.544245 2.590452 5.127828 47 H 3.521557 4.385086 6.631421 3.926341 5.936538 48 H 4.645040 3.482842 4.929884 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348828 0.000000 9 N 9.029102 11.077044 7.618972 0.000000 10 C 1.321310 1.358097 5.657651 9.762117 0.000000 11 C 2.204519 1.319944 5.597112 11.187992 2.084516 12 C 2.424592 3.593499 3.340509 9.959592 3.461156 13 C 3.273224 4.333058 2.940468 9.943087 4.231076 14 C 4.589387 5.835222 2.469041 10.024012 5.680774 15 C 5.696767 6.822402 3.159796 10.332129 6.695203 16 C 4.677199 6.377212 1.303263 8.881317 5.934400 17 C 5.943368 7.970632 2.304699 7.761207 7.263680 18 C 5.150914 7.275412 1.375945 6.857771 6.449172 19 C 8.095810 10.207918 6.473312 1.162879 8.917748 20 C 5.511322 7.742274 2.454619 5.390908 6.720177 21 C 6.393223 8.655094 3.724013 4.831616 7.565429 22 C 7.106677 9.356604 4.867429 3.508647 8.162086 23 C 7.044809 9.230735 5.076137 2.592529 7.992447 24 C 6.250272 8.375627 4.238423 3.511322 7.190681 25 C 5.433359 7.592251 2.857609 4.834383 6.514202 26 C 3.988643 4.244575 4.400542 11.270060 4.569800 27 C 4.324955 4.252578 5.167485 11.428362 4.621474 28 C 5.398143 4.793353 6.522822 12.739972 5.448431 29 C 6.099682 5.293838 7.193015 13.832573 6.152263 30 C 5.866561 5.283111 6.667065 13.710862 6.112856 31 C 4.880965 4.781070 5.333735 12.494650 5.373833 32 H 2.099694 2.149602 6.274290 9.437149 1.081367 33 H 3.231972 2.148492 6.090120 12.139945 3.144864 34 H 3.182527 4.908109 1.902348 8.094360 4.277834 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804420 8.862799 3.348067 7.720364 8.114232 37 H 6.752531 8.984345 4.064764 5.637615 7.959225 38 H 7.925788 10.163840 5.828665 3.486415 8.952591 39 H 6.529219 8.520030 4.881248 3.491906 7.336571 40 H 5.057431 7.088023 2.508655 5.651563 6.104529 41 H 4.100125 4.290296 4.914601 10.616403 4.393612 42 H 7.039253 6.003049 8.269763 14.831893 6.964432 43 H 6.670864 5.986907 7.427303 14.625825 6.902131 44 H 3.257204 3.977301 4.061083 10.898574 4.124785 45 H 2.509430 4.196488 2.737839 9.140768 3.748453 46 H 5.573926 6.819369 2.963676 9.587271 6.547159 47 H 6.605474 7.829787 3.475017 10.541215 7.670731 48 H 6.033849 6.809997 4.161056 11.277618 6.882419 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805029 3.914520 2.552397 1.532929 0.000000 16 C 5.406632 2.952256 2.506221 1.501652 2.481448 17 C 7.152559 4.730143 4.783373 3.914722 4.694306 18 C 6.595213 4.327881 4.230243 3.663203 4.348720 19 C 10.230348 8.882776 8.860130 8.893529 9.232948 20 C 7.284063 5.294502 5.230216 4.917837 5.467510 21 C 8.259692 6.318175 6.466209 6.131145 6.767432 22 C 9.124373 7.394778 7.527889 7.325640 7.875340 23 C 9.120622 7.595180 7.562614 7.517963 7.907171 24 C 8.244797 6.768549 6.539480 6.571778 6.834364 25 C 7.283725 5.577587 5.289800 5.211593 5.526840 26 C 3.187780 2.501882 1.520215 2.534913 3.003670 27 C 3.530556 3.554587 2.528351 3.632795 3.691467 28 C 4.168904 4.687582 3.803897 4.786313 4.704176 29 C 4.503649 5.044318 4.345678 5.136566 5.145628 30 C 4.233932 4.364590 3.844057 4.426536 4.674101 31 C 3.585347 3.091977 2.557174 3.118692 3.630327 32 H 3.128483 4.447562 5.156852 6.582597 7.538698 33 H 1.080761 2.852962 3.508399 4.808383 5.814937 34 H 4.295602 2.645912 1.921543 2.493250 3.074584 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073328 5.684205 5.842364 4.953422 5.699927 37 H 8.504886 6.461444 6.755457 6.299467 7.055880 38 H 9.957997 8.250088 8.488241 8.260477 8.862085 39 H 8.496064 7.238764 6.887880 7.048134 7.168463 40 H 6.745982 5.109852 4.582106 4.582229 4.738090 41 H 3.809764 3.794617 2.720036 3.876126 3.841092 42 H 5.328236 6.089083 5.429933 6.190916 6.118172 43 H 4.911568 5.047596 4.693957 5.099720 5.387772 44 H 2.743727 1.090947 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746394 4.181839 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715212 3.508133 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612042 5.694902 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033518 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451633 2.423868 23 C 6.315176 5.207085 4.265265 1.429651 2.798385 24 C 5.530779 4.942126 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481440 3.719217 1.402341 26 C 3.850660 6.217947 5.720221 10.217205 6.712438 27 C 4.871200 7.219543 6.525792 10.442679 7.322248 28 C 6.131965 8.520187 7.885136 11.776860 8.707320 29 C 6.577222 8.976020 8.528784 12.829394 9.503758 30 C 5.863390 8.196851 7.934520 12.654995 9.048681 31 C 4.511668 6.824610 6.573912 11.416461 7.715000 32 H 6.717553 7.858952 6.955246 8.688575 7.011036 33 H 5.681826 7.573849 7.147670 11.152999 7.986327 34 H 2.438419 4.158139 3.134364 7.031790 3.726183 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824673 2.748183 2.727459 4.585513 2.162159 38 H 6.863879 5.080325 4.649582 2.670627 3.409378 39 H 6.174066 5.881997 4.631239 2.673055 3.409293 40 H 3.762714 4.024650 2.679260 4.596060 2.151553 41 H 4.892628 7.118907 6.249187 9.674092 6.856978 42 H 7.645506 10.047781 9.609151 13.845687 10.576904 43 H 6.507025 8.756773 8.636385 13.551738 9.826341 44 H 3.372592 5.092160 4.961935 9.806334 6.069311 45 H 2.548815 3.861775 3.477724 8.049292 4.410263 46 H 2.756492 4.803655 4.175082 8.525105 5.056941 47 H 2.704896 4.535595 4.423417 9.433439 5.598566 48 H 3.435119 5.728407 5.400110 10.195715 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973706 9.007534 8.961580 7.862383 6.660568 27 C 8.639119 9.535577 9.288871 8.078758 7.007704 28 C 10.025483 10.920453 10.649298 9.419010 8.374439 29 C 10.786249 11.782312 11.638441 10.462443 9.334683 30 C 10.268256 11.367140 11.386867 10.303475 9.083370 31 C 8.911369 10.036428 10.117920 9.085124 7.830578 32 H 7.761381 8.185131 7.909306 7.165246 6.686216 33 H 8.994866 9.944496 9.993477 9.095131 8.052705 34 H 5.046300 5.933746 5.780067 4.672041 3.486339 35 H 6.797126 8.063770 8.385361 7.525356 6.151712 36 H 2.940129 4.261125 5.278179 5.287459 4.288015 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970345 8.591794 7.330654 6.363161 42 H 11.865137 12.848914 12.675957 11.480423 10.375957 43 H 10.999964 12.151710 12.254729 11.216867 9.963322 44 H 7.014819 8.169433 8.490489 7.730055 6.501711 45 H 5.329010 6.429448 6.741473 6.042646 4.859347 46 H 6.421424 7.399878 7.262362 6.094687 4.867617 47 H 6.813359 7.961420 8.092900 7.109026 5.797958 48 H 7.821815 8.914309 8.894368 7.769370 6.492907 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541932 5.454305 6.250340 7.045537 7.114172 33 H 3.003857 3.439690 3.809139 3.825685 3.427340 34 H 3.193490 3.610493 4.997589 5.877849 5.633201 35 H 2.759083 4.045830 5.007388 5.058865 4.098641 36 H 7.272073 8.294955 9.591124 10.017100 9.193424 37 H 8.274145 9.081153 10.453911 11.100035 10.457213 38 H 9.982886 10.554092 11.939659 12.772518 12.313086 39 H 8.090902 8.121522 9.406859 10.543311 10.526788 40 H 5.850910 6.085954 7.431142 8.438528 8.276107 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887286 4.937918 4.012281 45 H 3.452594 4.467018 5.684715 6.104646 5.407505 46 H 3.330281 3.687994 4.792465 5.498565 5.264551 47 H 4.011964 4.752237 5.686137 6.010539 5.442428 48 H 2.666319 3.208602 3.972328 4.292070 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413221 0.000000 33 H 2.985633 4.160225 0.000000 34 H 4.430154 4.904167 4.871771 0.000000 35 H 2.818474 7.099684 4.746423 3.496033 0.000000 36 H 7.823059 8.658665 8.503180 5.196754 5.216681 37 H 9.077245 8.223344 9.177880 5.574788 6.812897 38 H 10.968033 8.931061 10.784742 6.955760 8.937265 39 H 9.386380 7.220535 9.367301 4.969313 8.062798 40 H 7.080918 6.347711 7.469370 2.716957 5.603338 41 H 3.370825 5.078909 4.003740 3.170887 4.529639 42 H 3.392104 7.810215 4.588062 6.932726 6.068783 43 H 2.137154 7.923266 3.976931 6.554193 4.568833 44 H 2.783448 5.160957 2.709677 3.634156 2.581677 45 H 4.090473 4.596332 3.803752 2.544772 3.047868 46 H 4.263419 7.280272 6.127754 2.638595 3.063296 47 H 4.439473 8.510901 6.752207 3.891689 2.521595 48 H 3.086876 7.768246 5.615347 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326255 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301511 4.961917 4.303815 0.000000 40 H 4.753763 4.299854 4.961626 2.480206 0.000000 41 H 8.194095 8.743686 10.009841 7.271422 5.399513 42 H 11.085376 12.184595 13.843429 11.519470 9.460403 43 H 9.704457 11.105245 13.066668 11.492380 9.196645 44 H 5.979338 7.016354 8.971301 8.255914 6.075127 45 H 4.761609 5.418974 7.242082 6.629266 4.570273 46 H 5.819874 6.867585 8.431883 6.314217 3.971970 47 H 5.435441 7.015259 8.902935 7.514334 5.115238 48 H 6.733482 8.114480 9.912030 8.024155 5.638465 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933767 4.492465 0.000000 45 H 4.541887 7.159917 6.058751 1.774487 0.000000 46 H 3.526081 6.463852 6.099976 4.760915 4.392312 47 H 4.919925 6.935395 6.024054 4.927446 4.838891 48 H 3.562827 5.198338 4.597862 4.426220 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696051146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152281759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000208 -0.000003258 -0.000002138 2 9 -0.000000274 -0.000001539 -0.000001154 3 9 0.000002603 0.000003065 0.000001464 4 8 0.000000816 0.000000870 0.000000159 5 7 -0.000002114 0.000001008 0.000000980 6 7 -0.000002284 0.000001394 0.000001593 7 7 -0.000002856 0.000002501 0.000002434 8 7 0.000000316 -0.000000985 -0.000000834 9 7 -0.000000364 0.000001705 0.000001129 10 6 -0.000002908 0.000002283 0.000002392 11 6 -0.000002318 0.000001112 0.000001596 12 6 -0.000001535 -0.000000599 0.000000118 13 6 0.000000324 0.000000204 -0.000000175 14 6 0.000000588 -0.000001738 -0.000001006 15 6 0.000002596 -0.000000870 -0.000001234 16 6 0.000000476 -0.000001643 -0.000001370 17 6 -0.000000730 -0.000002792 -0.000001983 18 6 -0.000000027 -0.000001621 -0.000000979 19 6 -0.000000026 0.000001005 0.000001056 20 6 -0.000000101 -0.000000951 -0.000000558 21 6 -0.000001053 -0.000001381 -0.000000816 22 6 -0.000001016 -0.000000777 -0.000000275 23 6 -0.000000314 0.000000446 0.000000294 24 6 0.000000715 0.000000904 0.000000552 25 6 0.000000494 0.000000352 -0.000000023 26 6 0.000000641 0.000000308 0.000000183 27 6 0.000001555 0.000001521 0.000000649 28 6 0.000001664 0.000001978 0.000001070 29 6 0.000001506 0.000001220 0.000000443 30 6 0.000000764 0.000000029 -0.000000126 31 6 0.000000155 -0.000000251 -0.000000230 32 1 -0.000003167 0.000003164 0.000002979 33 1 -0.000002267 0.000000932 0.000001191 34 1 0.000000528 0.000000523 0.000000291 35 1 0.000000494 -0.000001959 -0.000001507 36 1 -0.000000944 -0.000003530 -0.000002243 37 1 -0.000001662 -0.000002335 -0.000001186 38 1 -0.000001706 -0.000001144 -0.000000341 39 1 0.000001262 0.000001836 0.000000950 40 1 0.000001331 0.000000640 0.000000110 41 1 0.000001699 0.000002079 0.000001085 42 1 0.000001756 0.000001582 0.000000684 43 1 0.000000466 -0.000000568 -0.000000535 44 1 -0.000001894 -0.000000991 -0.000000261 45 1 -0.000001815 -0.000000654 0.000000021 46 1 0.000002941 -0.000000334 -0.000000989 47 1 0.000002990 -0.000001915 -0.000002115 48 1 0.000002904 -0.000000827 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001494 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 0.000000067 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 43 DE= -2.27D-11 DEPred=-1.45D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00262 0.00325 0.00357 0.00385 0.00856 Eigenvalues --- 0.01002 0.01168 0.01421 0.01629 0.01648 Eigenvalues --- 0.01814 0.01889 0.02042 0.02065 0.02122 Eigenvalues --- 0.02126 0.02145 0.02170 0.02179 0.02188 Eigenvalues --- 0.02191 0.02199 0.02216 0.02218 0.02220 Eigenvalues --- 0.02233 0.02242 0.02251 0.02305 0.02461 Eigenvalues --- 0.02479 0.02509 0.02666 0.03273 0.04327 Eigenvalues --- 0.04605 0.04888 0.04922 0.05445 0.05522 Eigenvalues --- 0.05645 0.05816 0.05909 0.06218 0.07034 Eigenvalues --- 0.07390 0.08282 0.08710 0.09328 0.12580 Eigenvalues --- 0.14810 0.15290 0.15710 0.15906 0.15984 Eigenvalues --- 0.15999 0.16001 0.16005 0.16005 0.16015 Eigenvalues --- 0.16029 0.16050 0.16217 0.16481 0.18415 Eigenvalues --- 0.19148 0.19908 0.21374 0.22009 0.22119 Eigenvalues --- 0.22730 0.22980 0.23283 0.23542 0.23804 Eigenvalues --- 0.24345 0.24618 0.24901 0.24960 0.24986 Eigenvalues --- 0.25015 0.25433 0.25569 0.25898 0.26705 Eigenvalues --- 0.26737 0.27700 0.29164 0.30525 0.30608 Eigenvalues --- 0.31144 0.33086 0.33727 0.34428 0.34486 Eigenvalues --- 0.34588 0.34637 0.34710 0.35001 0.35291 Eigenvalues --- 0.35361 0.35385 0.35426 0.35430 0.35464 Eigenvalues --- 0.35649 0.35931 0.35943 0.36205 0.36789 Eigenvalues --- 0.40421 0.41077 0.41307 0.42077 0.42381 Eigenvalues --- 0.42953 0.43769 0.45382 0.46081 0.46466 Eigenvalues --- 0.46528 0.46898 0.46993 0.47266 0.47674 Eigenvalues --- 0.47843 0.47979 0.48612 0.50274 0.50667 Eigenvalues --- 0.52112 0.52610 0.54040 0.55766 0.59003 Eigenvalues --- 0.64607 0.66585 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.07484197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61600481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 -0.00000 0.00000 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D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 0.00000 0.00000 -3.04850 D13 0.09834 0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57563 0.00000 0.00000 0.00001 0.00001 -1.57562 D15 2.56755 0.00000 0.00000 0.00001 0.00001 2.56756 D16 0.51697 0.00000 0.00000 0.00001 0.00001 0.51698 D17 1.45052 -0.00000 0.00000 0.00001 0.00001 1.45053 D18 -0.68949 -0.00000 0.00000 0.00001 0.00001 -0.68948 D19 -2.74007 0.00000 0.00000 0.00001 0.00001 -2.74006 D20 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D25 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13913 D30 0.91531 -0.00000 0.00000 0.00000 0.00000 0.91531 D31 3.03980 -0.00000 0.00000 0.00000 0.00000 3.03980 D32 -1.13017 0.00000 0.00000 0.00000 0.00000 -1.13016 D33 3.04077 -0.00000 0.00000 -0.00000 -0.00000 3.04077 D34 -1.11792 -0.00000 0.00000 -0.00000 -0.00000 -1.11792 D35 0.99530 0.00000 0.00000 0.00000 0.00000 0.99530 D36 -1.14369 -0.00000 0.00000 0.00000 0.00000 -1.14369 D37 0.98080 -0.00000 0.00000 0.00000 0.00000 0.98080 D38 3.09402 0.00000 0.00000 0.00000 0.00000 3.09402 D39 -1.03017 0.00000 0.00000 -0.00000 -0.00000 -1.03017 D40 1.08930 0.00000 0.00000 -0.00000 -0.00000 1.08930 D41 -3.12828 0.00000 0.00000 -0.00000 -0.00000 -3.12828 D42 3.13511 0.00000 0.00000 -0.00000 -0.00000 3.13510 D43 -1.02861 0.00000 0.00000 -0.00000 -0.00000 -1.02861 D44 1.03699 0.00000 0.00000 -0.00000 -0.00000 1.03699 D45 1.03958 -0.00000 0.00000 -0.00000 -0.00000 1.03958 D46 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12414 D47 -1.05853 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.14008 D85 0.00691 0.00000 0.00000 -0.00000 -0.00000 0.00691 D86 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D87 -3.11339 0.00000 0.00000 -0.00000 -0.00000 -3.11339 D88 0.01770 -0.00000 0.00000 -0.00000 -0.00000 0.01769 D89 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D90 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D91 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D92 -3.12918 -0.00000 0.00000 -0.00000 -0.00000 -3.12919 D93 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00534 -0.00000 0.00000 0.00000 0.00000 -0.00534 D96 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D97 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D98 -3.13434 -0.00000 0.00000 0.00000 0.00000 -3.13434 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D101 -3.10098 0.00000 0.00000 0.00000 0.00000 -3.10098 D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000030 0.000004 NO Predicted change in Energy=-1.513586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974781 6.693969 2 9 0 -2.038124 10.787595 2.824720 3 9 0 2.440936 9.512458 0.035162 4 8 0 1.047963 8.396763 4.481095 5 7 0 1.087957 11.138979 5.108306 6 7 0 2.083377 10.848620 5.971062 7 7 0 2.747622 12.428215 4.491595 8 7 0 -0.526358 7.362091 6.472251 9 7 0 3.815200 4.285638 11.925238 10 6 0 3.051674 11.648953 5.561516 11 6 0 1.503452 12.072344 4.231495 12 6 0 -0.148070 10.400034 5.135559 13 6 0 -0.088708 9.166190 4.191894 14 6 0 -1.387577 8.313198 4.362780 15 6 0 -1.368414 7.090125 3.438879 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201045 7.294997 8.054200 18 6 0 -0.886087 7.039118 7.760471 19 6 0 3.019304 4.756740 11.220325 20 6 0 0.115066 6.461040 8.663561 21 6 0 -0.087295 6.431092 10.051185 22 6 0 0.859967 5.870661 10.893296 23 6 0 2.038731 5.334202 10.354926 24 6 0 2.256685 5.368034 8.970777 25 6 0 1.300311 5.927631 8.137038 26 6 0 0.048402 9.649376 2.757047 27 6 0 1.189584 9.340260 2.017445 28 6 0 1.330591 9.824670 0.724672 29 6 0 0.366468 10.621253 0.122431 30 6 0 -0.777356 10.936652 0.850037 31 6 0 -0.915588 10.450056 2.140773 32 1 0 4.011480 11.675307 6.058943 33 1 0 0.873591 12.455470 3.441221 34 1 0 0.878916 7.970451 5.343517 35 1 0 -2.246655 8.942992 4.115827 36 1 0 -2.738725 7.101002 8.971615 37 1 0 -0.983947 6.867173 10.480746 38 1 0 0.700996 5.852517 11.966628 39 1 0 3.171288 4.953782 8.558878 40 1 0 1.460947 5.950298 7.064522 41 1 0 1.965233 8.729718 2.462904 42 1 0 0.512648 10.983705 -0.889364 43 1 0 -1.563612 11.555355 0.430273 44 1 0 -0.969552 11.061136 4.855780 45 1 0 -0.295162 10.072930 6.166295 46 1 0 -0.483406 6.483235 3.642194 47 1 0 -2.259528 6.476113 3.593539 48 1 0 -1.340560 7.402900 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878597 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240706 4.790769 0.000000 5 N 5.404250 3.887237 5.496627 2.813315 0.000000 6 N 5.880692 5.185553 6.094922 3.050194 1.348895 7 N 7.594324 5.326675 5.334368 4.375106 2.190194 8 N 2.554237 5.227236 7.407093 2.741120 4.327961 9 N 9.347172 12.623639 13.060710 8.942830 10.043739 10 C 7.166411 5.842776 5.956358 3.969749 2.078860 11 C 6.565035 4.021487 5.004109 3.712097 1.346330 12 C 4.052372 3.010396 5.788332 2.423203 1.440328 13 C 4.016554 2.880684 4.878260 1.402739 2.473105 14 C 2.852417 2.985210 5.901188 2.439843 3.830028 15 C 3.745338 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195225 7.175796 2.927355 4.236829 17 C 1.715935 6.290647 9.527334 4.953486 5.854231 18 C 2.542637 6.303959 8.767376 4.042036 5.266848 19 C 8.187103 11.508039 12.167959 7.909057 9.045433 20 C 3.981206 7.579404 9.442992 4.702164 5.955625 21 C 4.702655 8.660637 10.779958 6.014863 6.926577 22 C 6.077075 9.883171 11.561194 6.894408 7.827724 23 C 6.762003 10.152055 11.140786 6.697969 7.882032 24 C 6.290519 9.251542 9.851670 5.549005 7.041904 25 C 4.973162 7.936316 8.932659 4.418848 6.031290 26 C 5.250958 2.377754 3.626516 2.353827 2.971197 27 C 6.422949 3.628301 2.350528 2.641933 3.577588 28 C 7.600972 4.084809 1.343788 4.028586 4.582851 29 C 7.841920 3.621063 2.353818 4.940722 5.064339 30 C 6.917153 2.347579 3.612445 4.792432 4.653298 31 C 5.584539 1.357130 4.071725 3.680850 3.646239 32 H 7.950043 6.917075 6.590179 4.692642 3.120632 33 H 6.755101 3.411740 4.766458 4.193429 2.135012 34 H 4.103585 4.773862 5.744243 0.976776 3.184116 35 H 2.854103 2.261194 6.240964 3.359508 4.114245 36 H 2.453039 7.201814 10.606800 6.015212 6.773028 37 H 4.428904 8.665779 11.306528 6.516450 7.169674 38 H 6.780367 10.743939 12.600890 7.913708 8.667929 39 H 7.116241 9.698036 9.693744 5.743775 7.382641 40 H 4.909279 7.322489 7.941112 3.581877 5.557726 41 H 6.564037 4.515821 2.594784 2.241727 3.684061 42 H 8.880980 4.509914 2.595691 5.985036 6.027200 43 H 7.355705 2.558905 4.512865 5.762481 5.393345 44 H 4.124486 2.311250 6.104768 3.362981 2.074409 45 H 3.460590 3.835986 6.737295 2.730095 2.041769 46 H 4.225118 4.648970 5.544245 2.590451 5.127828 47 H 3.521533 4.385085 6.631425 3.926340 5.936539 48 H 4.645026 3.482837 4.929890 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383811 6.348823 0.000000 9 N 9.029072 11.077018 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762086 0.000000 11 C 2.204519 1.319944 5.597107 11.187968 2.084516 12 C 2.424593 3.593499 3.340501 9.959572 3.461156 13 C 3.273219 4.333058 2.940467 9.943083 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680773 15 C 5.696762 6.822402 3.159806 10.332148 6.695199 16 C 4.677203 6.377217 1.303263 8.881318 5.934405 17 C 5.943397 7.970657 2.304699 7.761209 7.263709 18 C 5.150923 7.275421 1.375945 6.857772 6.449182 19 C 8.095784 10.207896 6.473313 1.162879 8.917722 20 C 5.511321 7.742275 2.454619 5.390909 6.720178 21 C 6.393260 8.655130 3.724017 4.831616 7.565470 22 C 7.106701 9.356630 4.867432 3.508647 8.162115 23 C 7.044790 9.230720 5.076138 2.592529 7.992429 24 C 6.250212 8.375574 4.238422 3.511323 7.190620 25 C 5.433303 7.592203 2.857606 4.834383 6.514147 26 C 3.988634 4.244571 4.400542 11.270057 4.569792 27 C 4.324939 4.252571 5.167486 11.428360 4.621459 28 C 5.398126 4.793341 6.522823 12.739969 5.448412 29 C 6.099668 5.293826 7.193017 13.832570 6.152247 30 C 5.866552 5.283102 6.667067 13.710858 6.112845 31 C 4.880959 4.781065 5.333736 12.494645 5.373826 32 H 2.099694 2.149602 6.274284 9.437115 1.081367 33 H 3.231972 2.148492 6.090117 12.139924 3.144864 34 H 3.182514 4.908105 1.902351 8.094359 4.277825 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804457 8.862832 3.348067 7.720369 8.114269 37 H 6.752603 8.984416 4.064770 5.637614 7.959302 38 H 7.925833 10.163887 5.828669 3.486415 8.952643 39 H 6.529124 8.519943 4.881245 3.491907 7.336471 40 H 5.057335 7.087940 2.508650 5.651563 6.104434 41 H 4.100107 4.290291 4.914601 10.616402 4.393596 42 H 7.039239 6.003035 8.269765 14.831890 6.964414 43 H 6.670858 5.986898 7.427305 14.625820 6.902121 44 H 3.257206 3.977300 4.061076 10.898553 4.124785 45 H 2.509434 4.196489 2.737829 9.140746 3.748455 46 H 5.573920 6.819370 2.963690 9.587297 6.547155 47 H 6.605472 7.829787 3.475028 10.541239 7.670729 48 H 6.033843 6.809996 4.161065 11.277638 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152581 4.730162 4.783382 3.914721 4.694298 18 C 6.595221 4.327885 4.230247 3.663205 4.348724 19 C 10.230328 8.882759 8.860126 8.893532 9.232967 20 C 7.284062 5.294498 5.230217 4.917839 5.467520 21 C 8.259721 6.318194 6.466224 6.131150 6.767436 22 C 9.124392 7.394788 7.527900 7.325645 7.875348 23 C 9.120608 7.595166 7.562612 7.517966 7.907187 24 C 8.244751 6.768513 6.539463 6.571778 6.834386 25 C 7.283682 5.577551 5.289783 5.211592 5.526861 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530554 3.554585 2.528351 3.632797 3.691468 28 C 4.168900 4.687580 3.803897 4.786315 4.704178 29 C 4.503644 5.044317 4.345678 5.136570 5.145630 30 C 4.233927 4.364591 3.844057 4.426539 4.674102 31 C 3.585344 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508403 4.808386 5.814940 34 H 4.295599 2.645907 1.921542 2.493253 3.074592 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073354 5.684227 5.842374 4.953421 5.699916 37 H 8.504945 6.461488 6.755486 6.299477 7.055878 38 H 9.958035 8.250110 8.488259 8.260483 8.862090 39 H 8.495990 7.238710 6.887852 7.048132 7.168490 40 H 6.745910 5.109793 4.582072 4.582225 4.738120 41 H 3.809764 3.794613 2.720035 3.876127 3.841094 42 H 5.328230 6.089082 5.429933 6.190919 6.118174 43 H 4.911563 5.047597 4.693958 5.099724 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093166 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217203 6.712440 27 C 4.871202 7.219548 6.525795 10.442678 7.322251 28 C 6.131966 8.520192 7.885139 11.776859 8.707323 29 C 6.577225 8.976026 8.528788 12.829392 9.503761 30 C 5.863394 8.196859 7.934525 12.654992 9.048684 31 C 4.511671 6.824619 6.573916 11.416458 7.715003 32 H 6.717557 7.858984 6.955258 8.688547 7.011038 33 H 5.681829 7.573866 7.147675 11.152981 7.986325 34 H 2.438422 4.158148 3.134371 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679262 4.596059 2.151553 41 H 4.892628 7.118911 6.249190 9.674092 6.856980 42 H 7.645510 10.047788 9.609156 13.845685 10.576906 43 H 6.507030 8.756782 8.636390 13.551735 9.826344 44 H 3.372596 5.092177 4.961938 9.806315 6.069306 45 H 2.548820 3.861798 3.477730 8.049272 4.410257 46 H 2.756492 4.803648 4.175088 8.525130 5.056955 47 H 2.704895 4.535580 4.423419 9.433461 5.598576 48 H 3.435119 5.728399 5.400114 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007546 8.961579 7.862369 6.660553 27 C 8.639135 9.535590 9.288871 8.078744 7.007689 28 C 10.025498 10.920466 10.649298 9.418996 8.374425 29 C 10.786264 11.782325 11.638441 10.462430 9.334670 30 C 10.268270 11.367152 11.386865 10.303462 9.083357 31 C 8.911384 10.036439 10.117919 9.085110 7.830565 32 H 7.761427 8.185164 7.909287 7.165178 6.686157 33 H 8.994891 9.944512 9.993464 9.095091 8.052669 34 H 5.046318 5.933761 5.780069 4.672027 3.486323 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190151 8.970359 8.591795 7.330640 6.363145 42 H 11.865152 12.848927 12.675956 11.480409 10.375945 43 H 10.999979 12.151721 12.254728 11.216854 9.963311 44 H 7.014835 8.169441 8.490474 7.730020 6.501677 45 H 5.329030 6.429457 6.741455 6.042605 4.859307 46 H 6.421432 7.399890 7.262384 6.094716 4.867645 47 H 6.813356 7.961424 8.092919 7.109058 5.797989 48 H 7.821820 8.914318 8.894385 7.769392 6.492926 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454287 6.250317 7.045517 7.114159 33 H 3.003863 3.439698 3.809146 3.825688 3.427341 34 H 3.193489 3.610491 4.997586 5.877847 5.633201 35 H 2.759085 4.045833 5.007392 5.058871 4.098646 36 H 7.272081 8.294961 9.591130 10.017108 9.193433 37 H 8.274173 9.081181 10.453939 11.100064 10.457241 38 H 9.982905 10.554113 11.939680 12.772538 12.313104 39 H 8.090876 8.121495 9.406833 10.543286 10.526764 40 H 5.850881 6.085923 7.431113 8.438502 8.276083 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937918 4.012282 45 H 3.452595 4.467016 5.684713 6.104646 5.407506 46 H 3.330279 3.687993 4.792464 5.498564 5.264549 47 H 4.011965 4.752240 5.686140 6.010542 5.442430 48 H 2.666319 3.208606 3.972332 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985634 4.160224 0.000000 34 H 4.430154 4.904157 4.871772 0.000000 35 H 2.818478 7.099683 4.746423 3.496034 0.000000 36 H 7.823069 8.658706 8.503201 5.196765 5.216679 37 H 9.077273 8.223429 9.177932 5.574818 6.812903 38 H 10.968051 8.931121 10.784774 6.955781 8.937268 39 H 9.386356 7.220423 9.367238 4.969286 8.062792 40 H 7.080893 6.347609 7.469308 2.716916 5.603332 41 H 3.370826 5.078889 4.003750 3.170884 4.529641 42 H 3.392104 7.810193 4.588065 6.932724 6.068789 43 H 2.137154 7.923254 3.976930 6.554193 4.568839 44 H 2.783450 5.160957 2.709672 3.634151 2.581677 45 H 4.090475 4.596335 3.803750 2.544767 3.047869 46 H 4.263417 7.280267 6.127758 2.638604 3.063296 47 H 4.439474 8.510897 6.752210 3.891696 2.521595 48 H 3.086874 7.768239 5.615350 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743714 10.009863 7.271394 5.399479 42 H 11.085383 12.184623 13.843449 11.519445 9.460378 43 H 9.704467 11.105272 13.066686 11.492357 9.196623 44 H 5.979359 7.016393 8.971320 8.255863 6.075074 45 H 4.761636 5.419021 7.242104 6.629208 4.570210 46 H 5.819865 6.867586 8.431892 6.314253 3.972009 47 H 5.435423 7.015244 8.902932 7.514376 5.115285 48 H 6.733472 8.114481 9.912037 8.024181 5.638491 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933767 4.492468 0.000000 45 H 4.541884 7.159916 6.058754 1.774487 0.000000 46 H 3.526081 6.463851 6.099974 4.760915 4.392315 47 H 4.919927 6.935399 6.024056 4.927446 4.838894 48 H 3.562832 5.198341 4.597861 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695089418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151320151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 -0.000012 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2584 2492. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000171 -0.000003256 -0.000002273 2 9 -0.000000301 -0.000001572 -0.000000936 3 9 0.000002513 0.000003100 0.000001514 4 8 0.000000675 0.000000828 0.000000535 5 7 -0.000002175 0.000000665 0.000000914 6 7 -0.000002255 0.000001592 0.000001811 7 7 -0.000002965 0.000002283 0.000002352 8 7 0.000000456 -0.000001079 -0.000000681 9 7 -0.000000275 0.000001647 0.000001214 10 6 -0.000002836 0.000002296 0.000002407 11 6 -0.000002318 0.000001543 0.000001533 12 6 -0.000001570 -0.000000538 0.000000022 13 6 0.000000415 0.000000032 -0.000000166 14 6 0.000000844 -0.000001396 -0.000001064 15 6 0.000002556 -0.000001028 -0.000001383 16 6 0.000000099 -0.000001572 -0.000001392 17 6 -0.000000433 -0.000002818 -0.000001860 18 6 -0.000000112 -0.000001645 -0.000001032 19 6 -0.000000027 0.000000970 0.000001049 20 6 -0.000000108 -0.000000922 -0.000000720 21 6 -0.000001034 -0.000001357 -0.000000839 22 6 -0.000001116 -0.000000692 -0.000000187 23 6 -0.000000318 0.000000479 0.000000215 24 6 0.000000534 0.000000968 0.000000269 25 6 0.000000575 0.000000249 0.000000099 26 6 0.000000661 0.000000361 -0.000000055 27 6 0.000001369 0.000001561 0.000000729 28 6 0.000001863 0.000001864 0.000001029 29 6 0.000001486 0.000001255 0.000000410 30 6 0.000000684 0.000000056 -0.000000123 31 6 0.000000368 -0.000000445 -0.000000199 32 1 -0.000003194 0.000003149 0.000002998 33 1 -0.000002227 0.000000910 0.000001227 34 1 0.000000587 0.000000511 0.000000215 35 1 0.000000460 -0.000001962 -0.000001549 36 1 -0.000000912 -0.000003531 -0.000002237 37 1 -0.000001673 -0.000002257 -0.000001176 38 1 -0.000001667 -0.000001124 -0.000000313 39 1 0.000001255 0.000001790 0.000001001 40 1 0.000001281 0.000000619 0.000000161 41 1 0.000001646 0.000002171 0.000001040 42 1 0.000001783 0.000001594 0.000000628 43 1 0.000000421 -0.000000548 -0.000000531 44 1 -0.000001898 -0.000000996 -0.000000262 45 1 -0.000001804 -0.000000716 -0.000000036 46 1 0.000002940 -0.000000312 -0.000000980 47 1 0.000002993 -0.000001906 -0.000002089 48 1 0.000002920 -0.000000823 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003531 RMS 0.000001491 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 0.000000066 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 44 DE= -3.23D-11 DEPred=-1.51D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00267 0.00306 0.00337 0.00399 0.00846 Eigenvalues --- 0.01013 0.01184 0.01431 0.01593 0.01649 Eigenvalues --- 0.01810 0.01887 0.02037 0.02065 0.02124 Eigenvalues --- 0.02125 0.02149 0.02170 0.02177 0.02191 Eigenvalues --- 0.02194 0.02200 0.02215 0.02218 0.02222 Eigenvalues --- 0.02238 0.02242 0.02261 0.02302 0.02471 Eigenvalues --- 0.02476 0.02508 0.02671 0.03276 0.04361 Eigenvalues --- 0.04575 0.04903 0.04986 0.05444 0.05534 Eigenvalues --- 0.05653 0.05817 0.05975 0.06244 0.07200 Eigenvalues --- 0.07394 0.08280 0.08619 0.09318 0.12580 Eigenvalues --- 0.14736 0.15157 0.15725 0.15908 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16017 Eigenvalues --- 0.16033 0.16053 0.16209 0.16465 0.18327 Eigenvalues --- 0.19177 0.19841 0.21476 0.22004 0.22107 Eigenvalues --- 0.22912 0.22993 0.23310 0.23543 0.23764 Eigenvalues --- 0.24151 0.24621 0.24907 0.24964 0.24999 Eigenvalues --- 0.25046 0.25458 0.25675 0.25922 0.26452 Eigenvalues --- 0.26784 0.27394 0.29170 0.30512 0.30579 Eigenvalues --- 0.31116 0.33054 0.33745 0.34426 0.34492 Eigenvalues --- 0.34589 0.34626 0.34713 0.35003 0.35294 Eigenvalues --- 0.35361 0.35386 0.35428 0.35434 0.35461 Eigenvalues --- 0.35653 0.35926 0.35941 0.36206 0.36793 Eigenvalues --- 0.40248 0.41118 0.41218 0.42124 0.42382 Eigenvalues --- 0.42961 0.43915 0.45385 0.46013 0.46496 Eigenvalues --- 0.46525 0.46899 0.47013 0.47270 0.47665 Eigenvalues --- 0.47858 0.47967 0.48657 0.50417 0.50693 Eigenvalues --- 0.52119 0.52606 0.54116 0.55761 0.58997 Eigenvalues --- 0.64657 0.66635 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.55588367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66618643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54420 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00002 0.00002 1.24105 D6 -0.87300 0.00000 0.00000 0.00002 0.00002 -0.87298 D7 -2.97822 -0.00000 0.00000 0.00002 0.00002 -2.97820 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D11 3.13451 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0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.691841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996074 7.974814 6.693977 2 9 0 -2.038127 10.787578 2.824712 3 9 0 2.440949 9.512465 0.035169 4 8 0 1.047972 8.396780 4.481108 5 7 0 1.087933 11.138997 5.108313 6 7 0 2.083343 10.848660 5.971087 7 7 0 2.747593 12.428244 4.491612 8 7 0 -0.526354 7.362080 6.472244 9 7 0 3.815184 4.285582 11.925219 10 6 0 3.051638 11.648999 5.561547 11 6 0 1.503431 12.072358 4.231498 12 6 0 -0.148086 10.400040 5.135557 13 6 0 -0.088705 9.166194 4.191895 14 6 0 -1.387567 8.313191 4.362775 15 6 0 -1.368386 7.090112 3.438880 16 6 0 -1.515880 7.867164 5.790905 17 6 0 -2.201028 7.295033 8.054209 18 6 0 -0.886078 7.039128 7.760469 19 6 0 3.019293 4.756696 11.220310 20 6 0 0.115072 6.461040 8.663557 21 6 0 -0.087258 6.431151 10.051187 22 6 0 0.859999 5.870707 10.893294 23 6 0 2.038726 5.334174 10.354914 24 6 0 2.256648 5.367948 8.970758 25 6 0 1.300281 5.927560 8.137023 26 6 0 0.048408 9.649377 2.757047 27 6 0 1.189594 9.340266 2.017450 28 6 0 1.330600 9.824671 0.724675 29 6 0 0.366471 10.621243 0.122428 30 6 0 -0.777357 10.936637 0.850030 31 6 0 -0.915588 10.450046 2.140767 32 1 0 4.011435 11.675369 6.058989 33 1 0 0.873578 12.455468 3.441209 34 1 0 0.878918 7.970455 5.343523 35 1 0 -2.246649 8.942976 4.115812 36 1 0 -2.738702 7.101053 8.971631 37 1 0 -0.983879 6.867290 10.480752 38 1 0 0.701055 5.852608 11.966631 39 1 0 3.171223 4.953640 8.558853 40 1 0 1.460890 5.950184 7.064502 41 1 0 1.965247 8.729733 2.462913 42 1 0 0.512651 10.983692 -0.889369 43 1 0 -1.563617 11.555332 0.430262 44 1 0 -0.969573 11.061133 4.855772 45 1 0 -0.295181 10.072934 6.166292 46 1 0 -0.483374 6.483231 3.642206 47 1 0 -2.259496 6.476095 3.593537 48 1 0 -1.340526 7.402883 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878577 0.000000 3 F 8.733001 5.428590 0.000000 4 O 4.629163 4.240704 4.790774 0.000000 5 N 5.404211 3.887233 5.496639 2.813314 0.000000 6 N 5.880650 5.185550 6.094951 3.050204 1.348895 7 N 7.594285 5.326674 5.334386 4.375102 2.190194 8 N 2.554237 5.227235 7.407090 2.741118 4.327971 9 N 9.347170 12.623646 13.060710 8.942830 10.043775 10 C 7.166370 5.842775 5.956390 3.969755 2.078860 11 C 6.564999 4.021485 5.004115 3.712091 1.346330 12 C 4.052336 3.010389 5.788337 2.423202 1.440327 13 C 4.016540 2.880681 4.878261 1.402738 2.473106 14 C 2.852419 2.985207 5.901183 2.439844 3.830027 15 C 3.745360 3.807494 5.653678 2.938095 5.021352 16 C 1.737269 4.195219 7.175793 2.927354 4.236823 17 C 1.715936 6.290632 9.527327 4.953473 5.854198 18 C 2.542637 6.303951 8.767370 4.042027 5.266838 19 C 8.187101 11.508045 12.167958 7.909056 9.045464 20 C 3.981205 7.579400 9.442986 4.702157 5.955628 21 C 4.702656 8.660617 10.779932 6.014834 6.926535 22 C 6.077075 9.883157 11.561172 6.894383 7.827698 23 C 6.762001 10.152058 11.140783 6.697966 7.882056 24 C 6.290515 9.251561 9.851688 5.549026 7.041973 25 C 4.973158 7.936334 8.932677 4.418872 6.031356 26 C 5.250947 2.377754 3.626516 2.353829 2.971200 27 C 6.422942 3.628301 2.350528 2.641937 3.577597 28 C 7.600964 4.084810 1.343788 4.028591 4.582862 29 C 7.841910 3.621063 2.353818 4.940725 5.064348 30 C 6.917139 2.347579 3.612445 4.792434 4.653303 31 C 5.584524 1.357131 4.071724 3.680850 3.646241 32 H 7.950000 6.917075 6.590219 4.692651 3.120632 33 H 6.755069 3.411738 4.766448 4.193417 2.135012 34 H 4.103573 4.773860 5.744246 0.976776 3.184127 35 H 2.854103 2.261190 6.240957 3.359509 4.114245 36 H 2.453041 7.201797 10.606793 6.015198 6.772988 37 H 4.428906 8.665740 11.306485 6.516401 7.169588 38 H 6.780369 10.743916 12.600856 7.913673 8.667878 39 H 7.116236 9.698069 9.693781 5.743816 7.382748 40 H 4.909272 7.322522 7.941152 3.581935 5.557837 41 H 6.564032 4.515820 2.594784 2.241732 3.684070 42 H 8.880970 4.509915 2.595690 5.985040 6.027209 43 H 7.355689 2.558905 4.512865 5.762482 5.393349 44 H 4.124447 2.311243 6.104773 3.362980 2.074409 45 H 3.460547 3.835979 6.737300 2.730091 2.041768 46 H 4.225137 4.648974 5.544244 2.590453 5.127829 47 H 3.521567 4.385087 6.631418 3.926341 5.936538 48 H 4.645046 3.482844 4.929880 3.325335 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383824 6.348830 0.000000 9 N 9.029117 11.077058 7.618972 0.000000 10 C 1.321310 1.358097 5.657656 9.762133 0.000000 11 C 2.204519 1.319944 5.597114 11.188004 2.084516 12 C 2.424592 3.593499 3.340512 9.959600 3.461156 13 C 3.273226 4.333058 2.940468 9.943089 4.231078 14 C 4.589389 5.835221 2.469040 10.024012 5.680775 15 C 5.696770 6.822403 3.159791 10.332122 6.695206 16 C 4.677200 6.377211 1.303263 8.881317 5.934400 17 C 5.943357 7.970621 2.304699 7.761206 7.263669 18 C 5.150911 7.275408 1.375945 6.857771 6.449169 19 C 8.095823 10.207930 6.473312 1.162879 8.917762 20 C 5.511324 7.742275 2.454619 5.390908 6.720179 21 C 6.393208 8.655078 3.724012 4.831617 7.565413 22 C 7.106667 9.356594 4.867428 3.508648 8.162076 23 C 7.044819 9.230744 5.076137 2.592529 7.992457 24 C 6.250301 8.375653 4.238424 3.511323 7.190711 25 C 5.433386 7.592274 2.857610 4.834383 6.514230 26 C 3.988646 4.244575 4.400541 11.270061 4.569803 27 C 4.324961 4.252581 5.167484 11.428362 4.621481 28 C 5.398150 4.793357 6.522821 12.739971 5.448438 29 C 6.099687 5.293842 7.193013 13.832574 6.152270 30 C 5.866564 5.283113 6.667065 13.710864 6.112860 31 C 4.880966 4.781070 5.333735 12.494652 5.373835 32 H 2.099694 2.149602 6.274295 9.437168 1.081367 33 H 3.231972 2.148492 6.090121 12.139955 3.144864 34 H 3.182537 4.908114 1.902346 8.094361 4.277842 35 H 5.081586 6.101703 3.318345 10.928128 6.122464 36 H 6.804406 8.862786 3.348067 7.720362 8.114217 37 H 6.752498 8.984314 4.064761 5.637616 7.959190 38 H 7.925768 10.163819 5.828664 3.486415 8.952569 39 H 6.529263 8.520072 4.881250 3.491906 7.336620 40 H 5.057476 7.088062 2.508657 5.651564 6.104576 41 H 4.100132 4.290299 4.914599 10.616402 4.393620 42 H 7.039259 6.003053 8.269761 14.831894 6.964439 43 H 6.670866 5.986908 7.427302 14.625827 6.902133 44 H 3.257203 3.977302 4.061085 10.898581 4.124784 45 H 2.509429 4.196488 2.737842 9.140776 3.748452 46 H 5.573929 6.819370 2.963670 9.587261 6.547162 47 H 6.605477 7.829786 3.475011 10.541205 7.670733 48 H 6.033852 6.809998 4.161052 11.277610 6.882423 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554478 0.000000 14 C 4.744095 2.547243 1.563283 0.000000 15 C 5.805028 3.914520 2.552397 1.532929 0.000000 16 C 5.406630 2.952254 2.506220 1.501652 2.481448 17 C 7.152550 4.730135 4.783369 3.914722 4.694310 18 C 6.595210 4.327878 4.230241 3.663203 4.348719 19 C 10.230358 8.882783 8.860132 8.893529 9.232941 20 C 7.284063 5.294503 5.230214 4.917836 5.467507 21 C 8.259678 6.318164 6.466201 6.131142 6.767431 22 C 9.124364 7.394771 7.527883 7.325637 7.875338 23 C 9.120630 7.595185 7.562614 7.517962 7.907165 24 C 8.244818 6.768565 6.539487 6.571778 6.834354 25 C 7.283745 5.577602 5.289808 5.211594 5.526831 26 C 3.187779 2.501882 1.520216 2.534912 3.003671 27 C 3.530557 3.554589 2.528352 3.632794 3.691465 28 C 4.168906 4.687584 3.803898 4.786311 4.704174 29 C 4.503651 5.044320 4.345678 5.136565 5.145626 30 C 4.233932 4.364591 3.844057 4.426534 4.674100 31 C 3.585345 3.091977 2.557174 3.118691 3.630328 32 H 3.128483 4.447562 5.156855 6.582599 7.538702 33 H 1.080761 2.852962 3.508396 4.808380 5.814933 34 H 4.295605 2.645916 1.921544 2.493248 3.074580 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073316 5.684195 5.842360 4.953423 5.699931 37 H 8.504858 6.461423 6.755443 6.299463 7.055881 38 H 9.957980 8.250076 8.488232 8.260474 8.862084 39 H 8.496098 7.238788 6.887893 7.048136 7.168451 40 H 6.746016 5.109878 4.582121 4.582230 4.738077 41 H 3.809765 3.794618 2.720036 3.876125 3.841091 42 H 5.328238 6.089085 5.429933 6.190914 6.118170 43 H 4.911567 5.047596 4.693957 5.099719 5.387772 44 H 2.743728 1.090946 2.192591 2.822933 4.235049 45 H 3.313024 1.091353 2.182442 2.746394 4.181839 46 H 5.960956 4.205224 2.766985 2.164610 1.092196 47 H 6.773830 4.715212 3.508133 2.174146 1.093166 48 H 5.768577 4.234729 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612042 5.694902 0.000000 20 C 3.590170 2.535974 1.466988 4.228034 0.000000 21 C 4.717319 3.033518 2.501027 3.717702 1.402621 22 C 5.972020 4.411235 3.772080 2.451634 2.423868 23 C 6.315176 5.207084 4.265265 1.429651 2.798385 24 C 5.530779 4.942124 3.759570 2.452700 2.423958 25 C 4.146938 3.759787 2.481439 3.719218 1.402341 26 C 3.850659 6.217944 5.720218 10.217206 6.712436 27 C 4.871199 7.219540 6.525789 10.442679 7.322246 28 C 6.131963 8.520184 7.885133 11.776859 8.707318 29 C 6.577220 8.976017 8.528781 12.829394 9.503756 30 C 5.863389 8.196848 7.934518 12.654996 9.048680 31 C 4.511667 6.824607 6.573909 11.416462 7.714999 32 H 6.717553 7.858941 6.955243 8.688591 7.011038 33 H 5.681823 7.573840 7.147667 11.153008 7.986327 34 H 2.438417 4.158134 3.134360 7.031791 3.726181 35 H 2.120691 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611133 2.940842 37 H 4.824670 2.748186 2.727459 4.585514 2.162158 38 H 6.863879 5.080326 4.649582 2.670627 3.409378 39 H 6.174067 5.881995 4.631238 2.673055 3.409293 40 H 3.762715 4.024646 2.679259 4.596060 2.151552 41 H 4.892627 7.118905 6.249184 9.674091 6.856975 42 H 7.645505 10.047778 9.609148 13.845687 10.576902 43 H 6.507023 8.756769 8.636382 13.551740 9.826340 44 H 3.372590 5.092150 4.961931 9.806340 6.069311 45 H 2.548813 3.861764 3.477721 8.049299 4.410263 46 H 2.756491 4.803657 4.175079 8.525096 5.056935 47 H 2.704896 4.535601 4.423416 9.433430 5.598563 48 H 3.435119 5.728410 5.400109 10.195707 6.506954 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791348 2.428897 1.401612 0.000000 25 C 2.417207 2.791794 2.411731 1.386693 0.000000 26 C 7.973698 9.007527 8.961580 7.862389 6.660574 27 C 8.639110 9.535570 9.288870 8.078763 7.007709 28 C 10.025474 10.920446 10.649297 9.419015 8.374444 29 C 10.786241 11.782306 11.638441 10.462448 9.334688 30 C 10.268249 11.367135 11.386867 10.303481 9.083375 31 C 8.911363 10.036423 10.117921 9.085129 7.830583 32 H 7.761363 8.185119 7.909318 7.165280 6.686247 33 H 8.994854 9.944488 9.993483 9.095149 8.052721 34 H 5.046291 5.933740 5.780067 4.672047 3.486347 35 H 6.797125 8.063769 8.385361 7.525358 6.151714 36 H 2.940130 4.261126 5.278177 5.287455 4.288011 37 H 1.085667 2.136178 3.391522 3.876742 3.404929 38 H 2.150599 1.085192 2.157724 3.410281 3.876930 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190125 8.970336 8.591792 7.330659 6.363166 42 H 11.865129 12.848908 12.675956 11.480427 10.375962 43 H 10.999957 12.151705 12.254730 11.216872 9.963328 44 H 7.014809 8.169427 8.490494 7.730069 6.501724 45 H 5.328998 6.429441 6.741478 6.042661 4.859363 46 H 6.421421 7.399873 7.262352 6.094674 4.867605 47 H 6.813360 7.961419 8.092892 7.109012 5.797945 48 H 7.821813 8.914305 8.894361 7.769361 6.492898 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541936 5.454314 6.250350 7.045545 7.114177 33 H 3.003853 3.439686 3.809137 3.825683 3.427338 34 H 3.193490 3.610493 4.997589 5.877849 5.633202 35 H 2.759082 4.045829 5.007386 5.058863 4.098639 36 H 7.272069 8.294951 9.591121 10.017097 9.193421 37 H 8.274131 9.081138 10.453897 11.100022 10.457200 38 H 9.982877 10.554081 11.939648 12.772508 12.313077 39 H 8.090913 8.121533 9.406870 10.543322 10.526799 40 H 5.850923 6.085967 7.431153 8.438539 8.276118 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166067 43 H 3.412509 3.873739 3.385020 2.166224 1.084985 44 H 2.726534 3.959730 4.887290 4.937921 4.012283 45 H 3.452595 4.467018 5.684717 6.104648 5.407506 46 H 3.330281 3.687994 4.792464 5.498565 5.264551 47 H 4.011964 4.752236 5.686134 6.010537 5.442427 48 H 2.666319 3.208600 3.972325 4.292068 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413223 0.000000 33 H 2.985629 4.160225 0.000000 34 H 4.430154 4.904176 4.871772 0.000000 35 H 2.818473 7.099685 4.746421 3.496032 0.000000 36 H 7.823056 8.658649 8.503169 5.196749 5.216682 37 H 9.077232 8.223307 9.177856 5.574774 6.812893 38 H 10.968024 8.931036 10.784727 6.955751 8.937264 39 H 9.386391 7.220591 9.367330 4.969325 8.062801 40 H 7.080930 6.347762 7.469398 2.716976 5.603340 41 H 3.370825 5.078919 4.003736 3.170887 4.529638 42 H 3.392104 7.810223 4.588061 6.932726 6.068781 43 H 2.137154 7.923268 3.976930 6.554193 4.568831 44 H 2.783450 5.160955 2.709680 3.634158 2.581677 45 H 4.090473 4.596330 3.803754 2.544774 3.047869 46 H 4.263419 7.280278 6.127751 2.638589 3.063296 47 H 4.439473 8.510904 6.752204 3.891684 2.521594 48 H 3.086877 7.768250 5.615343 3.736386 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326262 0.000000 38 H 4.728696 2.465039 0.000000 39 H 6.301507 4.961918 4.303815 0.000000 40 H 4.753758 4.299854 4.961627 2.480207 0.000000 41 H 8.194092 8.743671 10.009829 7.271433 5.399527 42 H 11.085373 12.184581 13.843419 11.519481 9.460413 43 H 9.704453 11.105232 13.066660 11.492391 9.196655 44 H 5.979326 7.016332 8.971289 8.255936 6.075149 45 H 4.761596 5.418950 7.242069 6.629290 4.570299 46 H 5.819878 6.867584 8.431880 6.314202 3.971953 47 H 5.435449 7.015266 8.902937 7.514316 5.115218 48 H 6.733486 8.114480 9.912028 8.024144 5.638454 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956669 2.525686 0.000000 44 H 4.446838 5.933771 4.492467 0.000000 45 H 4.541888 7.159918 6.058752 1.774487 0.000000 46 H 3.526081 6.463852 6.099977 4.760915 4.392311 47 H 4.919924 6.935393 6.024053 4.927445 4.838890 48 H 3.562825 5.198336 4.597863 4.426221 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738683 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696213742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152444260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000018 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2254 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 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 -0.000000195 -0.000003268 -0.000002031 2 9 -0.000000168 -0.000001582 -0.000001241 3 9 0.000002681 0.000003039 0.000001408 4 8 0.000000933 0.000000806 -0.000000034 5 7 -0.000002023 0.000001185 0.000000879 6 7 -0.000002280 0.000001483 0.000001557 7 7 -0.000002753 0.000002773 0.000002354 8 7 0.000000258 -0.000001014 -0.000000738 9 7 -0.000000423 0.000001730 0.000001064 10 6 -0.000002946 0.000001973 0.000002513 11 6 -0.000002446 0.000000887 0.000001729 12 6 -0.000001614 -0.000000844 0.000000098 13 6 0.000000508 0.000000606 -0.000000158 14 6 0.000000332 -0.000002245 -0.000000948 15 6 0.000002690 -0.000000701 -0.000001096 16 6 0.000000572 -0.000001556 -0.000001377 17 6 -0.000000783 -0.000002750 -0.000002145 18 6 -0.000000057 -0.000001617 -0.000000921 19 6 -0.000000062 0.000001055 0.000001047 20 6 -0.000000050 -0.000000967 -0.000000529 21 6 -0.000000982 -0.000001409 -0.000000814 22 6 -0.000000814 -0.000000860 -0.000000375 23 6 -0.000000461 0.000000509 0.000000288 24 6 0.000000786 0.000000862 0.000000799 25 6 0.000000401 0.000000393 -0.000000017 26 6 0.000000463 0.000000273 0.000000326 27 6 0.000001798 0.000001502 0.000000487 28 6 0.000001454 0.000002079 0.000001159 29 6 0.000001513 0.000001205 0.000000468 30 6 0.000000912 -0.000000018 -0.000000159 31 6 -0.000000092 -0.000000100 -0.000000203 32 1 -0.000003099 0.000003206 0.000002960 33 1 -0.000002277 0.000000939 0.000001165 34 1 0.000000507 0.000000524 0.000000401 35 1 0.000000464 -0.000001862 -0.000001519 36 1 -0.000000951 -0.000003532 -0.000002282 37 1 -0.000001662 -0.000002373 -0.000001185 38 1 -0.000001722 -0.000001152 -0.000000406 39 1 0.000001242 0.000001855 0.000000925 40 1 0.000001376 0.000000630 0.000000090 41 1 0.000001706 0.000002032 0.000001107 42 1 0.000001724 0.000001571 0.000000746 43 1 0.000000499 -0.000000591 -0.000000545 44 1 -0.000001912 -0.000000968 -0.000000303 45 1 -0.000001814 -0.000000586 0.000000020 46 1 0.000002918 -0.000000334 -0.000001009 47 1 0.000002955 -0.000001954 -0.000002141 48 1 0.000002892 -0.000000833 -0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000116 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 45 DE= 9.09D-12 DEPred=-2.69D-11 R=-3.38D-01 Trust test=-3.38D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00326 0.00357 0.00387 0.00855 Eigenvalues --- 0.01003 0.01166 0.01422 0.01632 0.01648 Eigenvalues --- 0.01815 0.01889 0.02043 0.02065 0.02123 Eigenvalues --- 0.02126 0.02145 0.02170 0.02180 0.02189 Eigenvalues --- 0.02191 0.02199 0.02216 0.02218 0.02221 Eigenvalues --- 0.02234 0.02242 0.02252 0.02306 0.02467 Eigenvalues --- 0.02480 0.02513 0.02675 0.03274 0.04322 Eigenvalues --- 0.04613 0.04890 0.04921 0.05443 0.05525 Eigenvalues --- 0.05644 0.05858 0.05927 0.06214 0.07013 Eigenvalues --- 0.07399 0.08280 0.08710 0.09320 0.12580 Eigenvalues --- 0.14793 0.15257 0.15735 0.15909 0.15986 Eigenvalues --- 0.15999 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16029 0.16055 0.16220 0.16501 0.18419 Eigenvalues --- 0.19153 0.19927 0.21407 0.22004 0.22110 Eigenvalues --- 0.22730 0.22981 0.23288 0.23544 0.23820 Eigenvalues --- 0.24345 0.24634 0.24901 0.24958 0.24988 Eigenvalues --- 0.25018 0.25455 0.25624 0.25902 0.26687 Eigenvalues --- 0.26781 0.27687 0.29162 0.30526 0.30588 Eigenvalues --- 0.31143 0.33099 0.33737 0.34427 0.34481 Eigenvalues --- 0.34584 0.34633 0.34707 0.35001 0.35290 Eigenvalues --- 0.35361 0.35385 0.35428 0.35431 0.35469 Eigenvalues --- 0.35653 0.35931 0.35946 0.36199 0.36799 Eigenvalues --- 0.40506 0.41072 0.41406 0.42057 0.42411 Eigenvalues --- 0.42962 0.43800 0.45385 0.46043 0.46495 Eigenvalues --- 0.46543 0.46899 0.47006 0.47272 0.47681 Eigenvalues --- 0.47859 0.47950 0.48601 0.50228 0.50669 Eigenvalues --- 0.52081 0.52621 0.54047 0.55790 0.58992 Eigenvalues --- 0.64626 0.66600 1.26393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.67163055D-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= 2.61432399D-03 Quartic linear search produced a step of -0.56540. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 0.00000 3.28296 R2 3.24265 -0.00000 -0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 -0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 0.00000 2.49433 R13 2.46281 0.00000 -0.00000 0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 0.00000 2.60016 R15 2.19752 -0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 -0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 -0.00000 0.00000 2.77221 R32 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 0.00000 2.65057 R34 2.65004 -0.00000 -0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 -0.00000 0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 -0.00000 0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 -0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 -0.00000 0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 -0.00000 0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 -0.00000 0.00000 -0.00000 2.05082 R42 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 -0.00000 0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 -0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 -0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 -0.00000 0.00000 0.00000 1.56355 A2 1.85583 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Maximum Force 0.000001 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=-2.823247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974801 6.693974 2 9 0 -2.038128 10.787583 2.824715 3 9 0 2.440944 9.512467 0.035167 4 8 0 1.047968 8.396772 4.481101 5 7 0 1.087944 11.138988 5.108308 6 7 0 2.083359 10.848640 5.971074 7 7 0 2.747606 12.428230 4.491603 8 7 0 -0.526357 7.362084 6.472248 9 7 0 3.815192 4.285609 11.925228 10 6 0 3.051655 11.648976 5.561530 11 6 0 1.503440 12.072352 4.231496 12 6 0 -0.148079 10.400037 5.135557 13 6 0 -0.088707 9.166192 4.191894 14 6 0 -1.387572 8.313193 4.362778 15 6 0 -1.368398 7.090117 3.438880 16 6 0 -1.515883 7.867164 5.790907 17 6 0 -2.201036 7.295018 8.054206 18 6 0 -0.886083 7.039123 7.760471 19 6 0 3.019299 4.756717 11.220318 20 6 0 0.115069 6.461040 8.663560 21 6 0 -0.087275 6.431124 10.051186 22 6 0 0.859984 5.870686 10.893296 23 6 0 2.038728 5.334187 10.354920 24 6 0 2.256665 5.367987 8.970767 25 6 0 1.300294 5.927592 8.137030 26 6 0 0.048405 9.649376 2.757046 27 6 0 1.189590 9.340265 2.017448 28 6 0 1.330597 9.824674 0.724674 29 6 0 0.366470 10.621250 0.122431 30 6 0 -0.777357 10.936645 0.850034 31 6 0 -0.915589 10.450050 2.140770 32 1 0 4.011457 11.675337 6.058964 33 1 0 0.873583 12.455470 3.441215 34 1 0 0.878918 7.970454 5.343520 35 1 0 -2.246652 8.942982 4.115819 36 1 0 -2.738713 7.101032 8.971625 37 1 0 -0.983911 6.867236 10.480750 38 1 0 0.701027 5.852567 11.966630 39 1 0 3.171252 4.953704 8.558865 40 1 0 1.460915 5.950235 7.064512 41 1 0 1.965241 8.729728 2.462909 42 1 0 0.512650 10.983702 -0.889365 43 1 0 -1.563615 11.555343 0.430267 44 1 0 -0.969564 11.061134 4.855774 45 1 0 -0.295173 10.072933 6.166293 46 1 0 -0.483387 6.483233 3.642201 47 1 0 -2.259509 6.476101 3.593538 48 1 0 -1.340540 7.402889 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404228 3.887237 5.496631 2.813314 0.000000 6 N 5.880667 5.185553 6.094933 3.050198 1.348895 7 N 7.594301 5.326677 5.334373 4.375104 2.190194 8 N 2.554237 5.227236 7.407093 2.741121 4.327967 9 N 9.347171 12.623643 13.060710 8.942831 10.043759 10 C 7.166387 5.842777 5.956369 3.969751 2.078860 11 C 6.565014 4.021488 5.004109 3.712094 1.346330 12 C 4.052351 3.010393 5.788333 2.423203 1.440328 13 C 4.016546 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901187 2.439844 3.830028 15 C 3.745351 3.807492 5.653683 2.938094 5.021351 16 C 1.737269 4.195221 7.175796 2.927355 4.236826 17 C 1.715935 6.290638 9.527331 4.953480 5.854213 18 C 2.542637 6.303955 8.767375 4.042033 5.266843 19 C 8.187103 11.508043 12.167960 7.909058 9.045450 20 C 3.981205 7.579403 9.442990 4.702162 5.955628 21 C 4.702655 8.660627 10.779945 6.014849 6.926556 22 C 6.077075 9.883164 11.561184 6.894396 7.827711 23 C 6.762002 10.152058 11.140785 6.697969 7.882046 24 C 6.290517 9.251553 9.851681 5.549017 7.041942 25 C 4.973160 7.936326 8.932671 4.418862 6.031327 26 C 5.250952 2.377754 3.626516 2.353828 2.971198 27 C 6.422945 3.628301 2.350528 2.641935 3.577591 28 C 7.600968 4.084810 1.343788 4.028588 4.582854 29 C 7.841915 3.621063 2.353818 4.940723 5.064342 30 C 6.917145 2.347579 3.612445 4.792433 4.653299 31 C 5.584530 1.357130 4.071725 3.680850 3.646240 32 H 7.950019 6.917077 6.590193 4.692645 3.120632 33 H 6.755082 3.411742 4.766450 4.193423 2.135012 34 H 4.103579 4.773861 5.744244 0.976776 3.184121 35 H 2.854103 2.261191 6.240961 3.359508 4.114245 36 H 2.453040 7.201804 10.606797 6.015206 6.773006 37 H 4.428905 8.665758 11.306506 6.516425 7.169629 38 H 6.780368 10.743927 12.600873 7.913690 8.667902 39 H 7.116238 9.698055 9.693766 5.743798 7.382700 40 H 4.909276 7.322508 7.941136 3.581910 5.557787 41 H 6.564034 4.515820 2.594784 2.241729 3.684063 42 H 8.880975 4.509914 2.595691 5.985038 6.027202 43 H 7.355696 2.558905 4.512865 5.762481 5.393347 44 H 4.124464 2.311247 6.104768 3.362980 2.074409 45 H 3.460565 3.835983 6.737297 2.730094 2.041768 46 H 4.225130 4.648972 5.544247 2.590450 5.127827 47 H 3.521555 4.385086 6.631424 3.926340 5.936539 48 H 4.645038 3.482840 4.929887 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383818 6.348828 0.000000 9 N 9.029096 11.077039 7.618972 0.000000 10 C 1.321310 1.358097 5.657651 9.762111 0.000000 11 C 2.204519 1.319944 5.597112 11.187988 2.084516 12 C 2.424593 3.593499 3.340508 9.959588 3.461156 13 C 3.273222 4.333058 2.940469 9.943087 4.231075 14 C 4.589387 5.835223 2.469041 10.024013 5.680774 15 C 5.696765 6.822402 3.159797 10.332133 6.695200 16 C 4.677200 6.377214 1.303263 8.881318 5.934401 17 C 5.943375 7.970638 2.304699 7.761208 7.263686 18 C 5.150917 7.275415 1.375945 6.857772 6.449175 19 C 8.095805 10.207915 6.473313 1.162879 8.917743 20 C 5.511323 7.742276 2.454619 5.390909 6.720179 21 C 6.393233 8.655103 3.724014 4.831617 7.565440 22 C 7.106683 9.356611 4.867430 3.508648 8.162094 23 C 7.044806 9.230734 5.076137 2.592530 7.992444 24 C 6.250260 8.375617 4.238423 3.511323 7.190669 25 C 5.433348 7.592243 2.857608 4.834383 6.514192 26 C 3.988639 4.244573 4.400543 11.270060 4.569797 27 C 4.324948 4.252574 5.167486 11.428361 4.621467 28 C 5.398135 4.793346 6.522823 12.739971 5.448421 29 C 6.099675 5.293831 7.193016 13.832573 6.152255 30 C 5.866557 5.283107 6.667067 13.710861 6.112851 31 C 4.880962 4.781068 5.333736 12.494649 5.373831 32 H 2.099694 2.149602 6.274290 9.437143 1.081367 33 H 3.231972 2.148492 6.090121 12.139941 3.144864 34 H 3.182523 4.908108 1.902350 8.094361 4.277831 35 H 5.081585 6.101704 3.318345 10.928127 6.122463 36 H 6.804429 8.862806 3.348067 7.720367 8.114241 37 H 6.752548 8.984362 4.064765 5.637615 7.959243 38 H 7.925798 10.163851 5.828666 3.486416 8.952603 39 H 6.529199 8.520014 4.881247 3.491906 7.336551 40 H 5.057412 7.088008 2.508654 5.651563 6.104511 41 H 4.100117 4.290292 4.914601 10.616402 4.393604 42 H 7.039247 6.003041 8.269764 14.831892 6.964423 43 H 6.670861 5.986903 7.427305 14.625824 6.902127 44 H 3.257205 3.977301 4.061082 10.898569 4.124785 45 H 2.509431 4.196489 2.737838 9.140763 3.748454 46 H 5.573922 6.819369 2.963679 9.587276 6.547156 47 H 6.605473 7.829787 3.475019 10.541220 7.670730 48 H 6.033846 6.809996 4.161058 11.277622 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152564 4.730146 4.783375 3.914721 4.694305 18 C 6.595216 4.327882 4.230245 3.663204 4.348721 19 C 10.230345 8.882773 8.860130 8.893530 9.232952 20 C 7.284064 5.294502 5.230217 4.917837 5.467512 21 C 8.259699 6.318179 6.466213 6.131146 6.767432 22 C 9.124378 7.394780 7.527892 7.325641 7.875342 23 C 9.120620 7.595177 7.562614 7.517963 7.907174 24 C 8.244789 6.768542 6.539477 6.571778 6.834368 25 C 7.283718 5.577580 5.289797 5.211593 5.526843 26 C 3.187780 2.501881 1.520215 2.534914 3.003671 27 C 3.530554 3.554585 2.528351 3.632796 3.691468 28 C 4.168900 4.687580 3.803897 4.786315 4.704178 29 C 4.503645 5.044317 4.345678 5.136569 5.145630 30 C 4.233929 4.364590 3.844057 4.426538 4.674103 31 C 3.585346 3.091977 2.557174 3.118693 3.630328 32 H 3.128483 4.447563 5.156850 6.582597 7.538695 33 H 1.080761 2.852962 3.508400 4.808385 5.814938 34 H 4.295601 2.645910 1.921543 2.493251 3.074586 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073333 5.684209 5.842366 4.953422 5.699925 37 H 8.504899 6.461454 6.755464 6.299469 7.055879 38 H 9.958006 8.250092 8.488245 8.260478 8.862086 39 H 8.496050 7.238753 6.887875 7.048134 7.168467 40 H 6.745969 5.109840 4.582100 4.582228 4.738095 41 H 3.809763 3.794615 2.720035 3.876127 3.841093 42 H 5.328231 6.089082 5.429933 6.190918 6.118174 43 H 4.911565 5.047596 4.693957 5.099723 5.387774 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429652 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720222 10.217205 6.712439 27 C 4.871201 7.219544 6.525793 10.442680 7.322249 28 C 6.131966 8.520189 7.885137 11.776860 8.707321 29 C 6.577223 8.976022 8.528785 12.829394 9.503759 30 C 5.863392 8.196853 7.934522 12.654995 9.048682 31 C 4.511669 6.824612 6.573913 11.416461 7.715002 32 H 6.717554 7.858960 6.955250 8.688570 7.011039 33 H 5.681827 7.573852 7.147672 11.152996 7.986327 34 H 2.438421 4.158142 3.134367 7.031791 3.726186 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892628 7.118908 6.249188 9.674092 6.856978 42 H 7.645508 10.047783 9.609153 13.845687 10.576905 43 H 6.507027 8.756775 8.636387 13.551738 9.826343 44 H 3.372593 5.092162 4.961935 9.806330 6.069310 45 H 2.548816 3.861779 3.477726 8.049288 4.410262 46 H 2.756492 4.803654 4.175083 8.525111 5.056944 47 H 2.704897 4.535593 4.423418 9.433444 5.598568 48 H 3.435119 5.728405 5.400111 10.195719 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973709 9.007537 8.961581 7.862381 6.660566 27 C 8.639123 9.535580 9.288872 8.078756 7.007702 28 C 10.025486 10.920456 10.649298 9.419008 8.374437 29 C 10.786252 11.782315 11.638442 10.462441 9.334681 30 C 10.268259 11.367143 11.386867 10.303473 9.083368 31 C 8.911373 10.036431 10.117920 9.085121 7.830576 32 H 7.761393 8.185141 7.909304 7.165233 6.686206 33 H 8.994872 9.944500 9.993476 9.095124 8.052699 34 H 5.046304 5.933750 5.780069 4.672039 3.486337 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190138 8.970348 8.591795 7.330651 6.363158 42 H 11.865140 12.848917 12.675957 11.480420 10.375956 43 H 10.999968 12.151713 12.254730 11.216865 9.963321 44 H 7.014822 8.169435 8.490486 7.730048 6.501704 45 H 5.329014 6.429449 6.741469 6.042637 4.859339 46 H 6.421426 7.399880 7.262366 6.094692 4.867622 47 H 6.813358 7.961421 8.092904 7.109032 5.797964 48 H 7.821816 8.914311 8.894371 7.769374 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454297 6.250329 7.045528 7.114166 33 H 3.003859 3.439691 3.809139 3.825684 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045831 5.007390 5.058868 4.098643 36 H 7.272074 8.294956 9.591126 10.017102 9.193426 37 H 8.274151 9.081159 10.453917 11.100042 10.457220 38 H 9.982891 10.554096 11.939663 12.772522 12.313090 39 H 8.090897 8.121517 9.406854 10.543306 10.526784 40 H 5.850905 6.085949 7.431137 8.438524 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012281 45 H 3.452595 4.467017 5.684714 6.104646 5.407505 46 H 3.330281 3.687995 4.792466 5.498566 5.264551 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985633 4.160225 0.000000 34 H 4.430154 4.904164 4.871772 0.000000 35 H 2.818475 7.099684 4.746423 3.496033 0.000000 36 H 7.823061 8.658676 8.503183 5.196758 5.216680 37 H 9.077251 8.223365 9.177892 5.574796 6.812898 38 H 10.968037 8.931076 10.784749 6.955766 8.937266 39 H 9.386375 7.220513 9.367290 4.969308 8.062796 40 H 7.080914 6.347692 7.469359 2.716950 5.603337 41 H 3.370826 5.078900 4.003742 3.170886 4.529639 42 H 3.392104 7.810204 4.588061 6.932725 6.068785 43 H 2.137154 7.923261 3.976930 6.554193 4.568836 44 H 2.783449 5.160957 2.709676 3.634155 2.581677 45 H 4.090474 4.596333 3.803751 2.544771 3.047870 46 H 4.263419 7.280269 6.127755 2.638596 3.063296 47 H 4.439474 8.510899 6.752209 3.891690 2.521596 48 H 3.086876 7.768242 5.615348 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194096 8.743692 10.009845 7.271417 5.399507 42 H 11.085378 12.184601 13.843433 11.519466 9.460399 43 H 9.704459 11.105251 13.066673 11.492376 9.196642 44 H 5.979341 7.016362 8.971305 8.255903 6.075116 45 H 4.761614 5.418984 7.242086 6.629254 4.570261 46 H 5.819873 6.867585 8.431885 6.314224 3.971977 47 H 5.435439 7.015256 8.902934 7.514342 5.115247 48 H 6.733480 8.114480 9.912031 8.024160 5.638470 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541885 7.159916 6.058753 1.774487 0.000000 46 H 3.526082 6.463854 6.099977 4.760915 4.392313 47 H 4.919926 6.935399 6.024056 4.927446 4.838893 48 H 3.562828 5.198341 4.597864 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695663071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151893696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= 0.000002 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000008 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2647 1723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000277 -0.000003240 -0.000002202 2 9 -0.000000369 -0.000001518 -0.000000988 3 9 0.000002522 0.000003087 0.000001537 4 8 0.000000743 0.000000853 0.000000397 5 7 -0.000002127 0.000000779 0.000001055 6 7 -0.000002388 0.000001394 0.000001631 7 7 -0.000002877 0.000002342 0.000002412 8 7 0.000000379 -0.000000958 -0.000000898 9 7 -0.000000252 0.000001638 0.000001244 10 6 -0.000002843 0.000002465 0.000002351 11 6 -0.000002356 0.000001308 0.000001510 12 6 -0.000001467 -0.000000342 0.000000129 13 6 0.000000152 -0.000000126 -0.000000136 14 6 0.000000873 -0.000001251 -0.000001119 15 6 0.000002527 -0.000001077 -0.000001395 16 6 0.000000432 -0.000001746 -0.000001301 17 6 -0.000000583 -0.000002822 -0.000001861 18 6 -0.000000128 -0.000001605 -0.000001063 19 6 -0.000000473 0.000001238 0.000000633 20 6 -0.000000154 -0.000000916 -0.000000586 21 6 -0.000000986 -0.000001426 -0.000000648 22 6 -0.000000882 -0.000000815 -0.000000311 23 6 -0.000000153 0.000000379 0.000000405 24 6 0.000000616 0.000000896 0.000000683 25 6 0.000000717 0.000000230 0.000000027 26 6 0.000000702 0.000000356 0.000000082 27 6 0.000001414 0.000001536 0.000000734 28 6 0.000001796 0.000001953 0.000000911 29 6 0.000001466 0.000001221 0.000000493 30 6 0.000000725 0.000000043 -0.000000147 31 6 0.000000371 -0.000000371 -0.000000359 32 1 -0.000003192 0.000003134 0.000003010 33 1 -0.000002239 0.000000927 0.000001225 34 1 0.000000568 0.000000510 0.000000222 35 1 0.000000482 -0.000002012 -0.000001507 36 1 -0.000000936 -0.000003519 -0.000002226 37 1 -0.000001671 -0.000002287 -0.000001198 38 1 -0.000001699 -0.000001112 -0.000000414 39 1 0.000001192 0.000001845 0.000000967 40 1 0.000001277 0.000000640 0.000000107 41 1 0.000001698 0.000002119 0.000001064 42 1 0.000001779 0.000001580 0.000000660 43 1 0.000000449 -0.000000566 -0.000000507 44 1 -0.000001871 -0.000001032 -0.000000243 45 1 -0.000001823 -0.000000716 -0.000000040 46 1 0.000002955 -0.000000325 -0.000000968 47 1 0.000002996 -0.000001885 -0.000002080 48 1 0.000002915 -0.000000803 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001490 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 0.000000030 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 46 DE= -3.18D-12 DEPred=-2.82D-11 R= 1.13D-01 Trust test= 1.13D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00284 0.00333 0.00394 0.00850 Eigenvalues --- 0.01010 0.01186 0.01423 0.01610 0.01648 Eigenvalues --- 0.01810 0.01887 0.02042 0.02065 0.02124 Eigenvalues --- 0.02127 0.02149 0.02170 0.02178 0.02190 Eigenvalues --- 0.02193 0.02200 0.02215 0.02218 0.02221 Eigenvalues --- 0.02237 0.02242 0.02259 0.02303 0.02474 Eigenvalues --- 0.02480 0.02512 0.02667 0.03280 0.04366 Eigenvalues --- 0.04602 0.04907 0.04960 0.05447 0.05537 Eigenvalues --- 0.05651 0.05862 0.05945 0.06227 0.07154 Eigenvalues --- 0.07403 0.08283 0.08665 0.09350 0.12595 Eigenvalues --- 0.14819 0.15266 0.15753 0.15908 0.15986 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16016 Eigenvalues --- 0.16033 0.16054 0.16220 0.16478 0.18445 Eigenvalues --- 0.19176 0.19859 0.21497 0.22014 0.22166 Eigenvalues --- 0.22840 0.22983 0.23291 0.23544 0.23817 Eigenvalues --- 0.24298 0.24626 0.24909 0.24965 0.24996 Eigenvalues --- 0.25030 0.25493 0.25658 0.25911 0.26625 Eigenvalues --- 0.26852 0.27584 0.29168 0.30539 0.30644 Eigenvalues --- 0.31134 0.33090 0.33755 0.34427 0.34490 Eigenvalues --- 0.34595 0.34639 0.34715 0.35003 0.35294 Eigenvalues --- 0.35361 0.35385 0.35429 0.35431 0.35470 Eigenvalues --- 0.35652 0.35928 0.35949 0.36212 0.36780 Eigenvalues --- 0.40434 0.41172 0.41251 0.42136 0.42394 Eigenvalues --- 0.42960 0.43915 0.45386 0.46176 0.46496 Eigenvalues --- 0.46535 0.46907 0.47001 0.47279 0.47689 Eigenvalues --- 0.47872 0.48017 0.48659 0.50359 0.50694 Eigenvalues --- 0.52203 0.52608 0.54064 0.55800 0.58996 Eigenvalues --- 0.64672 0.66656 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.34390430D-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= 2.61903374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 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-0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.589405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996077 7.974810 6.693977 2 9 0 -2.038129 10.787579 2.824711 3 9 0 2.440950 9.512469 0.035171 4 8 0 1.047969 8.396776 4.481103 5 7 0 1.087938 11.138993 5.108310 6 7 0 2.083352 10.848649 5.971078 7 7 0 2.747598 12.428238 4.491606 8 7 0 -0.526356 7.362081 6.472246 9 7 0 3.815189 4.285595 11.925223 10 6 0 3.051646 11.648988 5.561536 11 6 0 1.503434 12.072355 4.231496 12 6 0 -0.148083 10.400038 5.135557 13 6 0 -0.088707 9.166192 4.191894 14 6 0 -1.387570 8.313191 4.362777 15 6 0 -1.368393 7.090114 3.438881 16 6 0 -1.515882 7.867164 5.790906 17 6 0 -2.201032 7.295027 8.054208 18 6 0 -0.886081 7.039126 7.760471 19 6 0 3.019296 4.756707 11.220313 20 6 0 0.115070 6.461039 8.663559 21 6 0 -0.087266 6.431138 10.051187 22 6 0 0.859993 5.870696 10.893295 23 6 0 2.038727 5.334179 10.354916 24 6 0 2.256656 5.367966 8.970763 25 6 0 1.300287 5.927574 8.137027 26 6 0 0.048406 9.649376 2.757047 27 6 0 1.189592 9.340266 2.017450 28 6 0 1.330600 9.824674 0.724676 29 6 0 0.366473 10.621248 0.122430 30 6 0 -0.777356 10.936641 0.850032 31 6 0 -0.915589 10.450048 2.140768 32 1 0 4.011446 11.675354 6.058973 33 1 0 0.873578 12.455470 3.441212 34 1 0 0.878918 7.970455 5.343521 35 1 0 -2.246652 8.942978 4.115816 36 1 0 -2.738708 7.101045 8.971629 37 1 0 -0.983894 6.867264 10.480752 38 1 0 0.701043 5.852589 11.966631 39 1 0 3.171236 4.953669 8.558858 40 1 0 1.460901 5.950207 7.064507 41 1 0 1.965245 8.729732 2.462913 42 1 0 0.512654 10.983699 -0.889366 43 1 0 -1.563615 11.555337 0.430263 44 1 0 -0.969569 11.061133 4.855773 45 1 0 -0.295177 10.072934 6.166293 46 1 0 -0.483381 6.483232 3.642204 47 1 0 -2.259502 6.476097 3.593538 48 1 0 -1.340533 7.402885 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878581 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629166 4.240705 4.790771 0.000000 5 N 5.404218 3.887237 5.496631 2.813314 0.000000 6 N 5.880658 5.185553 6.094936 3.050201 1.348895 7 N 7.594292 5.326676 5.334374 4.375104 2.190194 8 N 2.554237 5.227237 7.407092 2.741121 4.327970 9 N 9.347170 12.623646 13.060707 8.942831 10.043767 10 C 7.166377 5.842778 5.956373 3.969753 2.078860 11 C 6.565005 4.021488 5.004108 3.712093 1.346330 12 C 4.052342 3.010394 5.788334 2.423202 1.440328 13 C 4.016542 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901187 2.439844 3.830028 15 C 3.745357 3.807493 5.653683 2.938094 5.021352 16 C 1.737269 4.195221 7.175795 2.927355 4.236824 17 C 1.715935 6.290636 9.527329 4.953477 5.854205 18 C 2.542637 6.303955 8.767372 4.042031 5.266841 19 C 8.187102 11.508046 12.167957 7.909057 9.045458 20 C 3.981205 7.579403 9.442988 4.702160 5.955629 21 C 4.702656 8.660624 10.779938 6.014842 6.926546 22 C 6.077075 9.883162 11.561176 6.894390 7.827705 23 C 6.762002 10.152060 11.140783 6.697968 7.882052 24 C 6.290516 9.251559 9.851684 5.549023 7.041960 25 C 4.973159 7.936332 8.932674 4.418868 6.031344 26 C 5.250949 2.377754 3.626516 2.353828 2.971198 27 C 6.422944 3.628301 2.350528 2.641935 3.577592 28 C 7.600966 4.084810 1.343788 4.028588 4.582855 29 C 7.841913 3.621063 2.353818 4.940723 5.064342 30 C 6.917143 2.347579 3.612445 4.792433 4.653300 31 C 5.584527 1.357130 4.071725 3.680850 3.646240 32 H 7.950009 6.917077 6.590199 4.692648 3.120632 33 H 6.755074 3.411740 4.766448 4.193421 2.135012 34 H 4.103576 4.773862 5.744244 0.976776 3.184124 35 H 2.854102 2.261192 6.240961 3.359509 4.114245 36 H 2.453040 7.201801 10.606795 6.015202 6.772996 37 H 4.428906 8.665751 11.306495 6.516414 7.169608 38 H 6.780369 10.743923 12.600862 7.913682 8.667890 39 H 7.116237 9.698064 9.693773 5.743808 7.382726 40 H 4.909274 7.322517 7.941144 3.581925 5.557815 41 H 6.564033 4.515820 2.594784 2.241728 3.684064 42 H 8.880973 4.509914 2.595691 5.985037 6.027203 43 H 7.355694 2.558905 4.512865 5.762481 5.393347 44 H 4.124453 2.311248 6.104769 3.362980 2.074409 45 H 3.460555 3.835984 6.737297 2.730094 2.041768 46 H 4.225135 4.648973 5.544247 2.590451 5.127828 47 H 3.521563 4.385086 6.631424 3.926340 5.936539 48 H 4.645043 3.482841 4.929887 3.325333 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383822 6.348831 0.000000 9 N 9.029107 11.077050 7.618972 0.000000 10 C 1.321310 1.358097 5.657655 9.762123 0.000000 11 C 2.204519 1.319944 5.597114 11.187997 2.084516 12 C 2.424593 3.593499 3.340511 9.959593 3.461156 13 C 3.273223 4.333058 2.940469 9.943088 4.231076 14 C 4.589388 5.835223 2.469040 10.024012 5.680775 15 C 5.696767 6.822402 3.159794 10.332127 6.695203 16 C 4.677200 6.377213 1.303263 8.881317 5.934401 17 C 5.943366 7.970629 2.304699 7.761207 7.263678 18 C 5.150915 7.275413 1.375945 6.857771 6.449173 19 C 8.095815 10.207924 6.473312 1.162879 8.917754 20 C 5.511325 7.742277 2.454619 5.390908 6.720181 21 C 6.393221 8.655092 3.724013 4.831616 7.565427 22 C 7.106676 9.356604 4.867429 3.508647 8.162086 23 C 7.044814 9.230741 5.076137 2.592529 7.992453 24 C 6.250283 8.375638 4.238424 3.511322 7.190693 25 C 5.433370 7.592262 2.857609 4.834383 6.514214 26 C 3.988641 4.244573 4.400543 11.270060 4.569798 27 C 4.324951 4.252575 5.167485 11.428360 4.621470 28 C 5.398138 4.793348 6.522822 12.739969 5.448425 29 C 6.099678 5.293833 7.193016 13.832572 6.152258 30 C 5.866559 5.283107 6.667067 13.710862 6.112853 31 C 4.880964 4.781068 5.333737 12.494651 5.373832 32 H 2.099694 2.149602 6.274294 9.437157 1.081367 33 H 3.231972 2.148492 6.090122 12.139949 3.144864 34 H 3.182529 4.908111 1.902350 8.094361 4.277836 35 H 5.081585 6.101704 3.318345 10.928127 6.122463 36 H 6.804417 8.862795 3.348067 7.720365 8.114229 37 H 6.752524 8.984338 4.064763 5.637615 7.959217 38 H 7.925784 10.163835 5.828665 3.486415 8.952587 39 H 6.529234 8.520047 4.881249 3.491906 7.336589 40 H 5.057447 7.088039 2.508656 5.651563 6.104547 41 H 4.100120 4.290293 4.914600 10.616400 4.393607 42 H 7.039249 6.003043 8.269763 14.831892 6.964426 43 H 6.670862 5.986904 7.427305 14.625826 6.902128 44 H 3.257204 3.977301 4.061084 10.898575 4.124785 45 H 2.509430 4.196488 2.737841 9.140770 3.748453 46 H 5.573925 6.819370 2.963674 9.587268 6.547159 47 H 6.605475 7.829787 3.475015 10.541212 7.670731 48 H 6.033848 6.809997 4.161055 11.277616 6.882419 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552397 1.532928 0.000000 16 C 5.406632 2.952255 2.506221 1.501652 2.481448 17 C 7.152556 4.730139 4.783372 3.914722 4.694308 18 C 6.595213 4.327880 4.230243 3.663203 4.348720 19 C 10.230353 8.882778 8.860131 8.893529 9.232946 20 C 7.284065 5.294503 5.230216 4.917837 5.467509 21 C 8.259689 6.318172 6.466207 6.131144 6.767432 22 C 9.124371 7.394775 7.527888 7.325639 7.875340 23 C 9.120626 7.595181 7.562615 7.517962 7.907169 24 C 8.244806 6.768554 6.539483 6.571778 6.834361 25 C 7.283733 5.577592 5.289804 5.211593 5.526837 26 C 3.187779 2.501881 1.520215 2.534914 3.003671 27 C 3.530553 3.554586 2.528351 3.632796 3.691468 28 C 4.168900 4.687581 3.803897 4.786315 4.704178 29 C 4.503645 5.044318 4.345678 5.136568 5.145630 30 C 4.233929 4.364591 3.844057 4.426537 4.674103 31 C 3.585345 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156852 6.582598 7.538698 33 H 1.080761 2.852962 3.508398 4.808383 5.814936 34 H 4.295603 2.645913 1.921543 2.493250 3.074583 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073323 5.684201 5.842363 4.953422 5.699929 37 H 8.504879 6.461438 6.755454 6.299466 7.055881 38 H 9.957993 8.250084 8.488239 8.260476 8.862085 39 H 8.496077 7.238771 6.887885 7.048135 7.168458 40 H 6.745996 5.109861 4.582112 4.582230 4.738086 41 H 3.809762 3.794615 2.720035 3.876126 3.841093 42 H 5.328231 6.089083 5.429933 6.190918 6.118174 43 H 4.911565 5.047597 4.693957 5.099722 5.387774 44 H 2.743727 1.090947 2.192590 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033519 2.501027 3.717701 1.402621 22 C 5.972021 4.411236 3.772080 2.451633 2.423868 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942126 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481440 3.719218 1.402341 26 C 3.850660 6.217946 5.720221 10.217205 6.712438 27 C 4.871201 7.219542 6.525791 10.442678 7.322247 28 C 6.131965 8.520187 7.885135 11.776858 8.707319 29 C 6.577223 8.976020 8.528784 12.829393 9.503758 30 C 5.863391 8.196851 7.934521 12.654995 9.048682 31 C 4.511668 6.824610 6.573912 11.416462 7.715002 32 H 6.717554 7.858951 6.955248 8.688583 7.011040 33 H 5.681825 7.573845 7.147669 11.153003 7.986328 34 H 2.438419 4.158139 3.134364 7.031791 3.726184 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824672 2.748185 2.727459 4.585513 2.162159 38 H 6.863879 5.080326 4.649582 2.670627 3.409378 39 H 6.174066 5.881997 4.631239 2.673055 3.409293 40 H 3.762715 4.024650 2.679260 4.596060 2.151553 41 H 4.892628 7.118906 6.249186 9.674090 6.856976 42 H 7.645507 10.047781 9.609151 13.845686 10.576904 43 H 6.507027 8.756774 8.636386 13.551739 9.826343 44 H 3.372591 5.092155 4.961933 9.806335 6.069311 45 H 2.548815 3.861771 3.477724 8.049293 4.410263 46 H 2.756492 4.803657 4.175082 8.525103 5.056940 47 H 2.704897 4.535598 4.423418 9.433437 5.598566 48 H 3.435119 5.728408 5.400110 10.195713 6.506957 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973704 9.007532 8.961581 7.862386 6.660571 27 C 8.639116 9.535574 9.288870 8.078759 7.007706 28 C 10.025480 10.920450 10.649296 9.419011 8.374440 29 C 10.786247 11.782310 11.638441 10.462445 9.334685 30 C 10.268255 11.367139 11.386867 10.303478 9.083372 31 C 8.911369 10.036428 10.117921 9.085127 7.830581 32 H 7.761380 8.185131 7.909314 7.165260 6.686230 33 H 8.994863 9.944494 9.993481 9.095138 8.052712 34 H 5.046298 5.933745 5.780068 4.672044 3.486343 35 H 6.797126 8.063769 8.385361 7.525357 6.151713 36 H 2.940130 4.261127 5.278180 5.287459 4.288015 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190130 8.970340 8.591792 7.330655 6.363162 42 H 11.865134 12.848912 12.675956 11.480424 10.375959 43 H 10.999964 12.151710 12.254730 11.216870 9.963326 44 H 7.014816 8.169431 8.490490 7.730059 6.501715 45 H 5.329006 6.429445 6.741474 6.042650 4.859352 46 H 6.421424 7.399877 7.262359 6.094683 4.867613 47 H 6.813360 7.961421 8.092898 7.109022 5.797954 48 H 7.821814 8.914308 8.894366 7.769368 6.492904 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541930 5.454301 6.250333 7.045531 7.114169 33 H 3.003856 3.439688 3.809136 3.825681 3.427337 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045831 5.007389 5.058867 4.098643 36 H 7.272072 8.294954 9.591124 10.017100 9.193424 37 H 8.274141 9.081148 10.453907 11.100032 10.457211 38 H 9.982884 10.554088 11.939654 12.772515 12.313084 39 H 8.090906 8.121525 9.406862 10.543314 10.526792 40 H 5.850915 6.085959 7.431146 8.438532 8.276112 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887287 4.937919 4.012283 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330281 3.687996 4.792466 5.498567 5.264552 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666320 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904169 4.871772 0.000000 35 H 2.818475 7.099685 4.746422 3.496033 0.000000 36 H 7.823059 8.658663 8.503175 5.196754 5.216681 37 H 9.077243 8.223337 9.177873 5.574786 6.812896 38 H 10.968031 8.931057 10.784737 6.955758 8.937265 39 H 9.386384 7.220556 9.367313 4.969317 8.062799 40 H 7.080924 6.347731 7.469381 2.716965 5.603339 41 H 3.370826 5.078905 4.003739 3.170885 4.529639 42 H 3.392104 7.810208 4.588059 6.932724 6.068785 43 H 2.137154 7.923262 3.976929 6.554193 4.568836 44 H 2.783450 5.160957 2.709677 3.634156 2.581677 45 H 4.090474 4.596332 3.803752 2.544773 3.047870 46 H 4.263419 7.280273 6.127753 2.638593 3.063296 47 H 4.439474 8.510901 6.752207 3.891688 2.521595 48 H 3.086877 7.768245 5.615346 3.736389 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326258 0.000000 38 H 4.728695 2.465038 0.000000 39 H 6.301511 4.961917 4.303815 0.000000 40 H 4.753763 4.299854 4.961626 2.480206 0.000000 41 H 8.194094 8.743680 10.009835 7.271425 5.399517 42 H 11.085377 12.184591 13.843425 11.519473 9.460407 43 H 9.704457 11.105243 13.066667 11.492384 9.196650 44 H 5.979332 7.016347 8.971297 8.255921 6.075134 45 H 4.761604 5.418967 7.242077 6.629273 4.570282 46 H 5.819877 6.867586 8.431883 6.314212 3.971965 47 H 5.435446 7.015263 8.902936 7.514327 5.115231 48 H 6.733484 8.114481 9.912029 8.024152 5.638462 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933768 4.492468 0.000000 45 H 4.541885 7.159917 6.058753 1.774487 0.000000 46 H 3.526082 6.463854 6.099977 4.760915 4.392312 47 H 4.919926 6.935398 6.024056 4.927446 4.838893 48 H 3.562828 5.198341 4.597864 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695958153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152188733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1351 708. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000352 -0.000003239 -0.000002159 2 9 -0.000000317 -0.000001541 -0.000000997 3 9 0.000002557 0.000003073 0.000001507 4 8 0.000000758 0.000000792 0.000000416 5 7 -0.000002016 0.000000788 0.000001014 6 7 -0.000002398 0.000001511 0.000001614 7 7 -0.000002796 0.000002470 0.000002336 8 7 0.000000360 -0.000001013 -0.000000688 9 7 -0.000000258 0.000001648 0.000001230 10 6 -0.000002865 0.000002237 0.000002455 11 6 -0.000002522 0.000001255 0.000001590 12 6 -0.000001495 -0.000000450 0.000000109 13 6 0.000000258 0.000000025 -0.000000130 14 6 0.000000810 -0.000001440 -0.000001126 15 6 0.000002576 -0.000001000 -0.000001342 16 6 0.000000493 -0.000001703 -0.000001289 17 6 -0.000000456 -0.000002851 -0.000001935 18 6 -0.000000118 -0.000001605 -0.000001058 19 6 -0.000000154 0.000001045 0.000000930 20 6 -0.000000173 -0.000000908 -0.000000636 21 6 -0.000001024 -0.000001385 -0.000000809 22 6 -0.000001098 -0.000000729 -0.000000243 23 6 -0.000000254 0.000000439 0.000000338 24 6 0.000000648 0.000000937 0.000000425 25 6 0.000000536 0.000000310 0.000000011 26 6 0.000000634 0.000000338 0.000000105 27 6 0.000001511 0.000001526 0.000000664 28 6 0.000001709 0.000001981 0.000000978 29 6 0.000001488 0.000001219 0.000000478 30 6 0.000000777 0.000000033 -0.000000165 31 6 0.000000263 -0.000000326 -0.000000321 32 1 -0.000003151 0.000003151 0.000002991 33 1 -0.000002237 0.000000944 0.000001207 34 1 0.000000567 0.000000532 0.000000219 35 1 0.000000445 -0.000001953 -0.000001528 36 1 -0.000000929 -0.000003518 -0.000002269 37 1 -0.000001661 -0.000002331 -0.000001193 38 1 -0.000001700 -0.000001146 -0.000000355 39 1 0.000001264 0.000001838 0.000000962 40 1 0.000001312 0.000000649 0.000000150 41 1 0.000001680 0.000002113 0.000001058 42 1 0.000001767 0.000001580 0.000000677 43 1 0.000000452 -0.000000565 -0.000000514 44 1 -0.000001896 -0.000001015 -0.000000274 45 1 -0.000001821 -0.000000688 -0.000000058 46 1 0.000002944 -0.000000319 -0.000000972 47 1 0.000002973 -0.000001904 -0.000002085 48 1 0.000002910 -0.000000807 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001491 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 0.000000036 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 47 DE= 2.91D-11 DEPred=-1.59D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00317 0.00341 0.00391 0.00855 Eigenvalues --- 0.01005 0.01177 0.01423 0.01623 0.01649 Eigenvalues --- 0.01813 0.01888 0.02043 0.02065 0.02124 Eigenvalues --- 0.02127 0.02146 0.02170 0.02183 0.02189 Eigenvalues --- 0.02191 0.02200 0.02216 0.02218 0.02221 Eigenvalues --- 0.02235 0.02242 0.02253 0.02305 0.02472 Eigenvalues --- 0.02477 0.02509 0.02669 0.03276 0.04329 Eigenvalues --- 0.04620 0.04897 0.04950 0.05447 0.05534 Eigenvalues --- 0.05647 0.05874 0.05905 0.06225 0.07062 Eigenvalues --- 0.07403 0.08282 0.08690 0.09332 0.12594 Eigenvalues --- 0.14842 0.15282 0.15745 0.15908 0.15986 Eigenvalues --- 0.15999 0.16001 0.16005 0.16005 0.16016 Eigenvalues --- 0.16029 0.16054 0.16227 0.16510 0.18418 Eigenvalues --- 0.19169 0.19907 0.21471 0.22011 0.22147 Eigenvalues --- 0.22770 0.22977 0.23291 0.23546 0.23825 Eigenvalues --- 0.24280 0.24643 0.24902 0.24959 0.24997 Eigenvalues --- 0.25031 0.25498 0.25624 0.25909 0.26620 Eigenvalues --- 0.26762 0.27556 0.29171 0.30531 0.30619 Eigenvalues --- 0.31133 0.33076 0.33721 0.34427 0.34484 Eigenvalues --- 0.34583 0.34637 0.34706 0.35002 0.35290 Eigenvalues --- 0.35361 0.35385 0.35430 0.35432 0.35465 Eigenvalues --- 0.35653 0.35931 0.35942 0.36190 0.36799 Eigenvalues --- 0.40564 0.41129 0.41270 0.42141 0.42395 Eigenvalues --- 0.42958 0.43791 0.45387 0.46090 0.46509 Eigenvalues --- 0.46554 0.46896 0.46999 0.47276 0.47681 Eigenvalues --- 0.47854 0.47950 0.48592 0.50310 0.50682 Eigenvalues --- 0.52159 0.52627 0.54065 0.55819 0.58999 Eigenvalues --- 0.64677 0.66662 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.33585543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62625314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 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0.00000 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00000 0.00000 -3.04850 D13 0.09834 0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57563 0.00000 0.00000 0.00001 0.00001 -1.57562 D15 2.56755 0.00000 0.00000 0.00001 0.00001 2.56756 D16 0.51697 0.00000 0.00000 0.00001 0.00001 0.51698 D17 1.45052 0.00000 0.00000 0.00001 0.00001 1.45053 D18 -0.68949 0.00000 0.00000 0.00001 0.00001 -0.68949 D19 -2.74007 0.00000 0.00000 0.00001 0.00001 -2.74006 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00848 0.00000 0.00000 -0.00000 -0.00000 0.00848 D25 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 -3.13914 0.00000 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0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-1.005257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974788 6.693970 2 9 0 -2.038126 10.787590 2.824719 3 9 0 2.440938 9.512463 0.035163 4 8 0 1.047965 8.396766 4.481096 5 7 0 1.087953 11.138982 5.108307 6 7 0 2.083371 10.848625 5.971066 7 7 0 2.747618 12.428218 4.491598 8 7 0 -0.526357 7.362089 6.472251 9 7 0 3.815197 4.285629 11.925235 10 6 0 3.051669 11.648959 5.561521 11 6 0 1.503449 12.072346 4.231496 12 6 0 -0.148073 10.400035 5.135557 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387575 8.313196 4.362779 15 6 0 -1.368409 7.090122 3.438879 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201042 7.295004 8.054202 18 6 0 -0.886086 7.039120 7.760471 19 6 0 3.019302 4.756733 11.220324 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087289 6.431102 10.051186 22 6 0 0.859972 5.870669 10.893296 23 6 0 2.038730 5.334197 10.354924 24 6 0 2.256679 5.368020 8.970774 25 6 0 1.300306 5.927619 8.137036 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189586 9.340262 2.017445 28 6 0 1.330592 9.824673 0.724672 29 6 0 0.366467 10.621253 0.122431 30 6 0 -0.777358 10.936650 0.850036 31 6 0 -0.915589 10.450054 2.140772 32 1 0 4.011473 11.675314 6.058951 33 1 0 0.873590 12.455470 3.441219 34 1 0 0.878917 7.970452 5.343518 35 1 0 -2.246654 8.942989 4.115824 36 1 0 -2.738721 7.101013 8.971618 37 1 0 -0.983937 6.867192 10.480747 38 1 0 0.701005 5.852532 11.966629 39 1 0 3.171277 4.953758 8.558875 40 1 0 1.460937 5.950279 7.064519 41 1 0 1.965236 8.729722 2.462904 42 1 0 0.512647 10.983705 -0.889365 43 1 0 -1.563615 11.555351 0.430272 44 1 0 -0.969555 11.061135 4.855776 45 1 0 -0.295166 10.072931 6.166294 46 1 0 -0.483399 6.483234 3.642196 47 1 0 -2.259522 6.476109 3.593539 48 1 0 -1.340553 7.402896 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240705 4.790770 0.000000 5 N 5.404242 3.887237 5.496628 2.813315 0.000000 6 N 5.880682 5.185553 6.094927 3.050195 1.348895 7 N 7.594316 5.326677 5.334369 4.375105 2.190194 8 N 2.554237 5.227235 7.407095 2.741121 4.327963 9 N 9.347172 12.623639 13.060712 8.942831 10.043745 10 C 7.166402 5.842777 5.956362 3.969749 2.078860 11 C 6.565028 4.021489 5.004109 3.712096 1.346330 12 C 4.052365 3.010394 5.788332 2.423203 1.440328 13 C 4.016552 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901188 2.439844 3.830028 15 C 3.745342 3.807490 5.653685 2.938094 5.021351 16 C 1.737269 4.195223 7.175797 2.927355 4.236827 17 C 1.715935 6.290642 9.527334 4.953484 5.854225 18 C 2.542637 6.303956 8.767377 4.042036 5.266846 19 C 8.187103 11.508040 12.167962 7.909058 9.045438 20 C 3.981206 7.579402 9.442993 4.702164 5.955625 21 C 4.702655 8.660633 10.779956 6.014859 6.926571 22 C 6.077075 9.883168 11.561193 6.894405 7.827720 23 C 6.762003 10.152055 11.140788 6.697969 7.882036 24 C 6.290519 9.251544 9.851676 5.549009 7.041916 25 C 4.973161 7.936318 8.932665 4.418852 6.031301 26 C 5.250956 2.377754 3.626516 2.353828 2.971198 27 C 6.422948 3.628301 2.350528 2.641935 3.577589 28 C 7.600970 4.084809 1.343788 4.028588 4.582852 29 C 7.841918 3.621063 2.353818 4.940723 5.064340 30 C 6.917149 2.347579 3.612445 4.792433 4.653299 31 C 5.584535 1.357130 4.071725 3.680850 3.646240 32 H 7.950034 6.917077 6.590184 4.692642 3.120632 33 H 6.755095 3.411743 4.766455 4.193428 2.135012 34 H 4.103584 4.773861 5.744245 0.976776 3.184116 35 H 2.854103 2.261192 6.240963 3.359508 4.114245 36 H 2.453039 7.201809 10.606800 6.015210 6.773020 37 H 4.428905 8.665771 11.306523 6.516443 7.169660 38 H 6.780367 10.743935 12.600887 7.913703 8.667921 39 H 7.116240 9.698041 9.693753 5.743782 7.382659 40 H 4.909278 7.322494 7.941122 3.581887 5.557744 41 H 6.564037 4.515821 2.594784 2.241729 3.684062 42 H 8.880978 4.509914 2.595691 5.985037 6.027201 43 H 7.355700 2.558905 4.512865 5.762481 5.393346 44 H 4.124479 2.311247 6.104766 3.362981 2.074409 45 H 3.460581 3.835983 6.737296 2.730096 2.041769 46 H 4.225122 4.648970 5.544247 2.590451 5.127828 47 H 3.521540 4.385084 6.631426 3.926340 5.936539 48 H 4.645030 3.482837 4.929890 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383812 6.348824 0.000000 9 N 9.029079 11.077023 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762092 0.000000 11 C 2.204519 1.319944 5.597108 11.187974 2.084516 12 C 2.424593 3.593499 3.340504 9.959578 3.461156 13 C 3.273220 4.333058 2.940468 9.943084 4.231073 14 C 4.589385 5.835223 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159803 10.332143 6.695199 16 C 4.677201 6.377215 1.303263 8.881318 5.934402 17 C 5.943389 7.970650 2.304699 7.761209 7.263700 18 C 5.150920 7.275418 1.375945 6.857772 6.449178 19 C 8.095790 10.207901 6.473313 1.162879 8.917727 20 C 5.511320 7.742274 2.454619 5.390909 6.720177 21 C 6.393251 8.655121 3.724016 4.831616 7.565459 22 C 7.106694 9.356623 4.867431 3.508648 8.162107 23 C 7.044794 9.230723 5.076137 2.592529 7.992432 24 C 6.250226 8.375586 4.238422 3.511323 7.190633 25 C 5.433316 7.592214 2.857606 4.834383 6.514159 26 C 3.988636 4.244572 4.400543 11.270058 4.569794 27 C 4.324943 4.252572 5.167487 11.428362 4.621462 28 C 5.398130 4.793343 6.522824 12.739971 5.448416 29 C 6.099671 5.293829 7.193017 13.832572 6.152251 30 C 5.866555 5.283105 6.667067 13.710859 6.112848 31 C 4.880961 4.781067 5.333736 12.494647 5.373829 32 H 2.099694 2.149602 6.274284 9.437121 1.081367 33 H 3.231972 2.148492 6.090118 12.139929 3.144864 34 H 3.182515 4.908104 1.902351 8.094360 4.277824 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804446 8.862822 3.348067 7.720368 8.114258 37 H 6.752585 8.984399 4.064769 5.637615 7.959283 38 H 7.925822 10.163875 5.828668 3.486416 8.952629 39 H 6.529146 8.519964 4.881245 3.491907 7.336494 40 H 5.057357 7.087959 2.508651 5.651563 6.104456 41 H 4.100111 4.290290 4.914603 10.616404 4.393598 42 H 7.039242 6.003038 8.269765 14.831892 6.964418 43 H 6.670859 5.986902 7.427305 14.625822 6.902124 44 H 3.257206 3.977300 4.061079 10.898559 4.124785 45 H 2.509433 4.196489 2.737832 9.140753 3.748455 46 H 5.573920 6.819369 2.963686 9.587290 6.547154 47 H 6.605471 7.829787 3.475025 10.541232 7.670728 48 H 6.033844 6.809996 4.161063 11.277633 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152575 4.730157 4.783380 3.914721 4.694300 18 C 6.595219 4.327885 4.230247 3.663205 4.348723 19 C 10.230333 8.882764 8.860128 8.893532 9.232962 20 C 7.284062 5.294500 5.230217 4.917838 5.467517 21 C 8.259714 6.318190 6.466221 6.131149 6.767434 22 C 9.124387 7.394787 7.527898 7.325643 7.875346 23 C 9.120611 7.595170 7.562613 7.517965 7.907183 24 C 8.244762 6.768522 6.539468 6.571778 6.834380 25 C 7.283693 5.577560 5.289788 5.211592 5.526855 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632797 3.691469 28 C 4.168900 4.687579 3.803897 4.786316 4.704179 29 C 4.503645 5.044316 4.345678 5.136569 5.145631 30 C 4.233929 4.364590 3.844057 4.426538 4.674102 31 C 3.585346 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508403 4.808386 5.814941 34 H 4.295599 2.645908 1.921543 2.493253 3.074591 35 H 4.885646 2.750796 2.170792 1.093454 2.159325 36 H 8.073347 5.684221 5.842371 4.953421 5.699919 37 H 8.504931 6.461478 6.755480 6.299475 7.055878 38 H 9.958026 8.250106 8.488256 8.260481 8.862088 39 H 8.496008 7.238723 6.887859 7.048132 7.168483 40 H 6.745927 5.109808 4.582081 4.582226 4.738112 41 H 3.809764 3.794614 2.720035 3.876127 3.841095 42 H 5.328231 6.089081 5.429933 6.190919 6.118175 43 H 4.911565 5.047596 4.693957 5.099723 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217204 6.712440 27 C 4.871202 7.219547 6.525796 10.442680 7.322251 28 C 6.131967 8.520191 7.885140 11.776861 8.707323 29 C 6.577225 8.976025 8.528788 12.829394 9.503761 30 C 5.863393 8.196857 7.934524 12.654993 9.048683 31 C 4.511670 6.824616 6.573915 11.416459 7.715002 32 H 6.717554 7.858974 6.955253 8.688552 7.011036 33 H 5.681829 7.573862 7.147674 11.152986 7.986326 34 H 2.438422 4.158146 3.134370 7.031791 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645509 10.047786 9.609155 13.845687 10.576907 43 H 6.507028 8.756779 8.636389 13.551736 9.826343 44 H 3.372595 5.092173 4.961938 9.806321 6.069308 45 H 2.548818 3.861792 3.477729 8.049278 4.410260 46 H 2.756493 4.803650 4.175087 8.525124 5.056951 47 H 2.704896 4.535584 4.423419 9.433455 5.598573 48 H 3.435119 5.728401 5.400113 10.195729 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007543 8.961580 7.862373 6.660558 27 C 8.639132 9.535589 9.288873 8.078749 7.007695 28 C 10.025496 10.920464 10.649300 9.419002 8.374430 29 C 10.786261 11.782323 11.638442 10.462435 9.334674 30 C 10.268267 11.367149 11.386866 10.303466 9.083361 31 C 8.911381 10.036437 10.117919 9.085114 7.830568 32 H 7.761415 8.185155 7.909290 7.165193 6.686170 33 H 8.994885 9.944508 9.993468 9.095101 8.052678 34 H 5.046314 5.933758 5.780069 4.672030 3.486327 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940126 4.261125 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190149 8.970357 8.591797 7.330645 6.363151 42 H 11.865149 12.848925 12.675958 11.480414 10.375949 43 H 10.999975 12.151718 12.254728 11.216858 9.963314 44 H 7.014833 8.169441 8.490479 7.730030 6.501686 45 H 5.329026 6.429456 6.741461 6.042617 4.859318 46 H 6.421430 7.399887 7.262378 6.094709 4.867638 47 H 6.813356 7.961423 8.092914 7.109050 5.797981 48 H 7.821819 8.914316 8.894380 7.769386 6.492921 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454290 6.250322 7.045522 7.114163 33 H 3.003863 3.439696 3.809143 3.825687 3.427342 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759084 4.045833 5.007391 5.058870 4.098644 36 H 7.272079 8.294960 9.591129 10.017105 9.193430 37 H 8.274167 9.081176 10.453934 11.100057 10.457234 38 H 9.982902 10.554109 11.939676 12.772534 12.313100 39 H 8.090883 8.121503 9.406841 10.543293 10.526771 40 H 5.850889 6.085932 7.431122 8.438510 8.276090 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937915 4.012279 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330280 3.687995 4.792466 5.498566 5.264550 47 H 4.011965 4.752240 5.686140 6.010543 5.442430 48 H 2.666319 3.208606 3.972332 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904156 4.871771 0.000000 35 H 2.818476 7.099683 4.746424 3.496034 0.000000 36 H 7.823065 8.658694 8.503195 5.196763 5.216679 37 H 9.077266 8.223408 9.177920 5.574812 6.812902 38 H 10.968046 8.931106 10.784766 6.955777 8.937267 39 H 9.386362 7.220448 9.367254 4.969293 8.062793 40 H 7.080900 6.347632 7.469324 2.716927 5.603334 41 H 3.370826 5.078892 4.003747 3.170886 4.529641 42 H 3.392104 7.810198 4.588064 6.932725 6.068787 43 H 2.137154 7.923258 3.976932 6.554193 4.568837 44 H 2.783448 5.160958 2.709673 3.634152 2.581677 45 H 4.090473 4.596335 3.803750 2.544769 3.047868 46 H 4.263417 7.280266 6.127759 2.638602 3.063296 47 H 4.439474 8.510897 6.752211 3.891695 2.521596 48 H 3.086875 7.768240 5.615351 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743709 10.009859 7.271403 5.399489 42 H 11.085381 12.184617 13.843445 11.519453 9.460386 43 H 9.704463 11.105265 13.066682 11.492363 9.196629 44 H 5.979354 7.016386 8.971318 8.255876 6.075088 45 H 4.761629 5.419011 7.242100 6.629224 4.570227 46 H 5.819868 6.867586 8.431890 6.314244 3.971999 47 H 5.435428 7.015248 8.902932 7.514365 5.115273 48 H 6.733474 8.114481 9.912035 8.024175 5.638485 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933764 4.492465 0.000000 45 H 4.541886 7.159915 6.058752 1.774487 0.000000 46 H 3.526083 6.463853 6.099976 4.760914 4.392314 47 H 4.919928 6.935400 6.024056 4.927446 4.838894 48 H 3.562831 5.198342 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695367742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151598462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000011 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2431 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2351 79. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000087 -0.000003259 -0.000002305 2 9 -0.000000392 -0.000001518 -0.000000976 3 9 0.000002484 0.000003105 0.000001548 4 8 0.000000671 0.000000924 0.000000407 5 7 -0.000002346 0.000000776 0.000000985 6 7 -0.000002264 0.000001353 0.000001741 7 7 -0.000003053 0.000002212 0.000002492 8 7 0.000000414 -0.000000934 -0.000001032 9 7 -0.000000342 0.000001684 0.000001164 10 6 -0.000002769 0.000002591 0.000002252 11 6 -0.000002099 0.000001440 0.000001449 12 6 -0.000001527 -0.000000409 0.000000100 13 6 0.000000243 -0.000000107 -0.000000135 14 6 0.000000870 -0.000001262 -0.000001010 15 6 0.000002522 -0.000001074 -0.000001394 16 6 0.000000159 -0.000001671 -0.000001375 17 6 -0.000000683 -0.000002784 -0.000001802 18 6 -0.000000104 -0.000001638 -0.000001041 19 6 -0.000000138 0.000001045 0.000000925 20 6 -0.000000121 -0.000000930 -0.000000599 21 6 -0.000001006 -0.000001410 -0.000000606 22 6 -0.000000978 -0.000000763 -0.000000275 23 6 -0.000000273 0.000000449 0.000000298 24 6 0.000000566 0.000000924 0.000000513 25 6 0.000000766 0.000000184 0.000000016 26 6 0.000000731 0.000000364 0.000000015 27 6 0.000001324 0.000001546 0.000000779 28 6 0.000001887 0.000001897 0.000000899 29 6 0.000001456 0.000001241 0.000000473 30 6 0.000000681 0.000000046 -0.000000111 31 6 0.000000464 -0.000000424 -0.000000333 32 1 -0.000003225 0.000003125 0.000003017 33 1 -0.000002238 0.000000896 0.000001244 34 1 0.000000579 0.000000487 0.000000227 35 1 0.000000510 -0.000002040 -0.000001515 36 1 -0.000000933 -0.000003545 -0.000002167 37 1 -0.000001696 -0.000002242 -0.000001198 38 1 -0.000001680 -0.000001114 -0.000000362 39 1 0.000001230 0.000001814 0.000000983 40 1 0.000001259 0.000000642 0.000000087 41 1 0.000001693 0.000002137 0.000001073 42 1 0.000001791 0.000001584 0.000000642 43 1 0.000000435 -0.000000559 -0.000000513 44 1 -0.000001855 -0.000001022 -0.000000219 45 1 -0.000001806 -0.000000728 -0.000000014 46 1 0.000002946 -0.000000321 -0.000000980 47 1 0.000003013 -0.000001891 -0.000002089 48 1 0.000002921 -0.000000819 -0.000001276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001491 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 0.000000050 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 48 DE= -2.18D-11 DEPred=-1.01D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00267 0.00301 0.00336 0.00395 0.00847 Eigenvalues --- 0.01015 0.01185 0.01432 0.01600 0.01648 Eigenvalues --- 0.01810 0.01887 0.02039 0.02065 0.02124 Eigenvalues --- 0.02126 0.02150 0.02170 0.02176 0.02191 Eigenvalues --- 0.02193 0.02200 0.02215 0.02218 0.02222 Eigenvalues --- 0.02238 0.02242 0.02265 0.02303 0.02475 Eigenvalues --- 0.02483 0.02508 0.02674 0.03281 0.04381 Eigenvalues --- 0.04583 0.04915 0.04970 0.05443 0.05536 Eigenvalues --- 0.05653 0.05859 0.05935 0.06223 0.07184 Eigenvalues --- 0.07410 0.08279 0.08608 0.09358 0.12585 Eigenvalues --- 0.14812 0.15157 0.15743 0.15908 0.15985 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16017 Eigenvalues --- 0.16032 0.16054 0.16216 0.16491 0.18381 Eigenvalues --- 0.19194 0.19849 0.21548 0.22011 0.22147 Eigenvalues --- 0.22870 0.22989 0.23303 0.23545 0.23829 Eigenvalues --- 0.24239 0.24632 0.24905 0.24966 0.24997 Eigenvalues --- 0.25041 0.25524 0.25612 0.25906 0.26587 Eigenvalues --- 0.26827 0.27424 0.29172 0.30542 0.30685 Eigenvalues --- 0.31137 0.33059 0.33757 0.34424 0.34490 Eigenvalues --- 0.34572 0.34642 0.34709 0.35005 0.35297 Eigenvalues --- 0.35361 0.35386 0.35430 0.35433 0.35468 Eigenvalues --- 0.35654 0.35920 0.35949 0.36220 0.36816 Eigenvalues --- 0.40268 0.41184 0.41234 0.42168 0.42393 Eigenvalues --- 0.42959 0.43876 0.45387 0.46074 0.46477 Eigenvalues --- 0.46529 0.46901 0.47016 0.47280 0.47743 Eigenvalues --- 0.47864 0.48113 0.48631 0.50368 0.50706 Eigenvalues --- 0.52240 0.52657 0.54088 0.55817 0.58953 Eigenvalues --- 0.64680 0.66787 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.08543576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67417197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 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 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.794711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996074 7.974817 6.693979 2 9 0 -2.038128 10.787577 2.824709 3 9 0 2.440953 9.512467 0.035173 4 8 0 1.047971 8.396780 4.481107 5 7 0 1.087932 11.138998 5.108310 6 7 0 2.083345 10.848661 5.971082 7 7 0 2.747588 12.428249 4.491607 8 7 0 -0.526355 7.362079 6.472245 9 7 0 3.815184 4.285579 11.925218 10 6 0 3.051637 11.649003 5.561540 11 6 0 1.503427 12.072360 4.231496 12 6 0 -0.148086 10.400040 5.135558 13 6 0 -0.088706 9.166193 4.191896 14 6 0 -1.387568 8.313190 4.362776 15 6 0 -1.368387 7.090112 3.438881 16 6 0 -1.515881 7.867164 5.790906 17 6 0 -2.201028 7.295035 8.054211 18 6 0 -0.886078 7.039128 7.760471 19 6 0 3.019293 4.756694 11.220309 20 6 0 0.115072 6.461039 8.663558 21 6 0 -0.087257 6.431150 10.051188 22 6 0 0.860000 5.870705 10.893295 23 6 0 2.038726 5.334172 10.354913 24 6 0 2.256647 5.367946 8.970758 25 6 0 1.300280 5.927558 8.137023 26 6 0 0.048408 9.649376 2.757048 27 6 0 1.189595 9.340266 2.017452 28 6 0 1.330603 9.824672 0.724677 29 6 0 0.366475 10.621244 0.122430 30 6 0 -0.777355 10.936637 0.850030 31 6 0 -0.915587 10.450045 2.140767 32 1 0 4.011436 11.675374 6.058980 33 1 0 0.873571 12.455470 3.441209 34 1 0 0.878918 7.970455 5.343523 35 1 0 -2.246650 8.942975 4.115813 36 1 0 -2.738702 7.101057 8.971634 37 1 0 -0.983878 6.867290 10.480754 38 1 0 0.701056 5.852607 11.966631 39 1 0 3.171221 4.953636 8.558852 40 1 0 1.460889 5.950182 7.064502 41 1 0 1.965248 8.729734 2.462917 42 1 0 0.512656 10.983693 -0.889367 43 1 0 -1.563614 11.555332 0.430261 44 1 0 -0.969575 11.061132 4.855775 45 1 0 -0.295179 10.072934 6.166294 46 1 0 -0.483375 6.483231 3.642207 47 1 0 -2.259496 6.476094 3.593538 48 1 0 -1.340526 7.402882 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878578 0.000000 3 F 8.733002 5.428590 0.000000 4 O 4.629163 4.240704 4.790771 0.000000 5 N 5.404210 3.887234 5.496634 2.813315 0.000000 6 N 5.880651 5.185551 6.094941 3.050204 1.348895 7 N 7.594284 5.326672 5.334380 4.375106 2.190194 8 N 2.554237 5.227237 7.407089 2.741119 4.327974 9 N 9.347170 12.623649 13.060706 8.942831 10.043778 10 C 7.166371 5.842774 5.956379 3.969757 2.078860 11 C 6.564997 4.021483 5.004111 3.712093 1.346330 12 C 4.052334 3.010393 5.788336 2.423202 1.440328 13 C 4.016539 2.880682 4.878260 1.402738 2.473106 14 C 2.852419 2.985208 5.901185 2.439844 3.830028 15 C 3.745361 3.807494 5.653681 2.938095 5.021352 16 C 1.737268 4.195221 7.175794 2.927354 4.236824 17 C 1.715936 6.290634 9.527327 4.953474 5.854199 18 C 2.542637 6.303953 8.767369 4.042028 5.266840 19 C 8.187101 11.508047 12.167954 7.909056 9.045468 20 C 3.981205 7.579403 9.442985 4.702157 5.955631 21 C 4.702656 8.660620 10.779931 6.014835 6.926539 22 C 6.077076 9.883160 11.561170 6.894384 7.827701 23 C 6.762001 10.152061 11.140780 6.697967 7.882059 24 C 6.290516 9.251563 9.851685 5.549027 7.041977 25 C 4.973158 7.936336 8.932675 4.418873 6.031360 26 C 5.250947 2.377754 3.626516 2.353828 2.971198 27 C 6.422941 3.628301 2.350528 2.641935 3.577593 28 C 7.600964 4.084810 1.343788 4.028588 4.582857 29 C 7.841911 3.621063 2.353818 4.940724 5.064344 30 C 6.917140 2.347579 3.612445 4.792433 4.653300 31 C 5.584525 1.357131 4.071724 3.680850 3.646239 32 H 7.950002 6.917074 6.590207 4.692652 3.120632 33 H 6.755066 3.411734 4.766448 4.193420 2.135012 34 H 4.103573 4.773862 5.744243 0.976776 3.184129 35 H 2.854103 2.261192 6.240959 3.359509 4.114245 36 H 2.453041 7.201799 10.606793 6.015199 6.772988 37 H 4.428907 8.665743 11.306484 6.516402 7.169591 38 H 6.780369 10.743919 12.600853 7.913674 8.667881 39 H 7.116237 9.698071 9.693778 5.743817 7.382752 40 H 4.909272 7.322524 7.941150 3.581937 5.557841 41 H 6.564031 4.515820 2.594784 2.241729 3.684066 42 H 8.880971 4.509914 2.595690 5.985038 6.027205 43 H 7.355691 2.558905 4.512865 5.762481 5.393346 44 H 4.124443 2.311247 6.104773 3.362980 2.074409 45 H 3.460546 3.835984 6.737297 2.730091 2.041768 46 H 4.225139 4.648974 5.544245 2.590452 5.127829 47 H 3.521570 4.385087 6.631421 3.926341 5.936539 48 H 4.645047 3.482843 4.929884 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383828 6.348835 0.000000 9 N 9.029122 11.077067 7.618972 0.000000 10 C 1.321310 1.358097 5.657661 9.762142 0.000000 11 C 2.204519 1.319944 5.597117 11.188009 2.084516 12 C 2.424592 3.593499 3.340512 9.959600 3.461156 13 C 3.273226 4.333059 2.940469 9.943090 4.231079 14 C 4.589390 5.835222 2.469040 10.024012 5.680777 15 C 5.696770 6.822403 3.159791 10.332121 6.695206 16 C 4.677202 6.377213 1.303263 8.881317 5.934403 17 C 5.943361 7.970623 2.304700 7.761206 7.263672 18 C 5.150916 7.275412 1.375945 6.857771 6.449174 19 C 8.095829 10.207939 6.473312 1.162879 8.917771 20 C 5.511330 7.742281 2.454619 5.390908 6.720186 21 C 6.393214 8.655084 3.724013 4.831616 7.565420 22 C 7.106673 9.356601 4.867429 3.508647 8.162083 23 C 7.044825 9.230752 5.076137 2.592529 7.992466 24 C 6.250306 8.375661 4.238425 3.511323 7.190720 25 C 5.433392 7.592282 2.857610 4.834383 6.514238 26 C 3.988642 4.244573 4.400542 11.270061 4.569800 27 C 4.324954 4.252578 5.167483 11.428360 4.621475 28 C 5.398142 4.793351 6.522820 12.739969 5.448430 29 C 6.099680 5.293834 7.193014 13.832572 6.152261 30 C 5.866559 5.283106 6.667066 13.710864 6.112854 31 C 4.880963 4.781066 5.333736 12.494652 5.373831 32 H 2.099694 2.149602 6.274301 9.437179 1.081367 33 H 3.231972 2.148492 6.090123 12.139960 3.144863 34 H 3.182538 4.908117 1.902347 8.094361 4.277845 35 H 5.081587 6.101703 3.318345 10.928128 6.122464 36 H 6.804409 8.862787 3.348068 7.720363 8.114221 37 H 6.752504 8.984318 4.064762 5.637616 7.959197 38 H 7.925774 10.163825 5.828664 3.486415 8.952576 39 H 6.529269 8.520081 4.881250 3.491906 7.336629 40 H 5.057481 7.088070 2.508657 5.651564 6.104583 41 H 4.100124 4.290297 4.914598 10.616399 4.393614 42 H 7.039251 6.003045 8.269762 14.831892 6.964429 43 H 6.670862 5.986901 7.427304 14.625827 6.902127 44 H 3.257203 3.977301 4.061084 10.898581 4.124784 45 H 2.509429 4.196488 2.737843 9.140776 3.748452 46 H 5.573929 6.819372 2.963669 9.587260 6.547164 47 H 6.605477 7.829787 3.475011 10.541205 7.670734 48 H 6.033851 6.809998 4.161052 11.277610 6.882422 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554478 0.000000 14 C 4.744095 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552397 1.532929 0.000000 16 C 5.406631 2.952254 2.506220 1.501652 2.481448 17 C 7.152550 4.730133 4.783369 3.914722 4.694311 18 C 6.595212 4.327878 4.230241 3.663203 4.348719 19 C 10.230363 8.882784 8.860132 8.893528 9.232941 20 C 7.284067 5.294503 5.230215 4.917836 5.467507 21 C 8.259682 6.318165 6.466202 6.131143 6.767431 22 C 9.124368 7.394772 7.527884 7.325638 7.875338 23 C 9.120635 7.595186 7.562615 7.517962 7.907164 24 C 8.244824 6.768566 6.539487 6.571778 6.834354 25 C 7.283750 5.577603 5.289808 5.211594 5.526830 26 C 3.187778 2.501882 1.520215 2.534913 3.003671 27 C 3.530554 3.554587 2.528351 3.632795 3.691467 28 C 4.168902 4.687583 3.803897 4.786313 4.704176 29 C 4.503645 5.044319 4.345678 5.136566 5.145628 30 C 4.233927 4.364592 3.844057 4.426536 4.674102 31 C 3.585342 3.091978 2.557174 3.118692 3.630328 32 H 3.128483 4.447562 5.156855 6.582600 7.538703 33 H 1.080761 2.852962 3.508397 4.808380 5.814933 34 H 4.295607 2.645916 1.921544 2.493248 3.074580 35 H 4.885643 2.750798 2.170792 1.093454 2.159325 36 H 8.073315 5.684194 5.842359 4.953423 5.699933 37 H 8.504861 6.461423 6.755444 6.299464 7.055882 38 H 9.957984 8.250076 8.488232 8.260474 8.862084 39 H 8.496104 7.238789 6.887893 7.048136 7.168450 40 H 6.746021 5.109879 4.582122 4.582230 4.738076 41 H 3.809764 3.794616 2.720035 3.876125 3.841092 42 H 5.328232 6.089084 5.429933 6.190916 6.118172 43 H 4.911562 5.047597 4.693957 5.099721 5.387773 44 H 2.743728 1.090946 2.192591 2.822932 4.235049 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960957 4.205224 2.766986 2.164610 1.092196 47 H 6.773830 4.715213 3.508133 2.174146 1.093166 48 H 5.768576 4.234729 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612042 5.694902 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033519 2.501027 3.717701 1.402621 22 C 5.972021 4.411236 3.772080 2.451634 2.423868 23 C 6.315176 5.207084 4.265265 1.429651 2.798385 24 C 5.530780 4.942125 3.759571 2.452700 2.423958 25 C 4.146939 3.759788 2.481440 3.719218 1.402341 26 C 3.850659 6.217944 5.720219 10.217206 6.712436 27 C 4.871199 7.219540 6.525789 10.442677 7.322245 28 C 6.131964 8.520184 7.885133 11.776857 8.707317 29 C 6.577221 8.976018 8.528782 12.829393 9.503756 30 C 5.863390 8.196849 7.934519 12.654996 9.048681 31 C 4.511668 6.824608 6.573911 11.416463 7.715001 32 H 6.717556 7.858945 6.955249 8.688602 7.011046 33 H 5.681823 7.573839 7.147667 11.153012 7.986329 34 H 2.438418 4.158135 3.134361 7.031791 3.726182 35 H 2.120690 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611134 2.940843 37 H 4.824671 2.748186 2.727459 4.585514 2.162159 38 H 6.863879 5.080327 4.649582 2.670627 3.409378 39 H 6.174067 5.881996 4.631239 2.673055 3.409293 40 H 3.762715 4.024647 2.679259 4.596060 2.151553 41 H 4.892627 7.118904 6.249183 9.674088 6.856973 42 H 7.645506 10.047779 9.609149 13.845685 10.576902 43 H 6.507025 8.756771 8.636384 13.551740 9.826341 44 H 3.372588 5.092147 4.961930 9.806340 6.069310 45 H 2.548814 3.861764 3.477721 8.049299 4.410263 46 H 2.756492 4.803659 4.175079 8.525095 5.056936 47 H 2.704896 4.535602 4.423417 9.433430 5.598563 48 H 3.435119 5.728411 5.400109 10.195707 6.506954 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791348 2.428897 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386693 0.000000 26 C 7.973698 9.007528 8.961580 7.862389 6.660574 27 C 8.639110 9.535569 9.288868 8.078762 7.007709 28 C 10.025473 10.920444 10.649295 9.419014 8.374443 29 C 10.786241 11.782305 11.638440 10.462448 9.334687 30 C 10.268250 11.367135 11.386867 10.303481 9.083376 31 C 8.911364 10.036424 10.117922 9.085130 7.830584 32 H 7.761372 8.185129 7.909329 7.165291 6.686256 33 H 8.994856 9.944491 9.993487 9.095153 8.052725 34 H 5.046292 5.933740 5.780067 4.672048 3.486347 35 H 6.797125 8.063769 8.385361 7.525358 6.151714 36 H 2.940131 4.261127 5.278178 5.287456 4.288012 37 H 1.085667 2.136178 3.391522 3.876742 3.404930 38 H 2.150598 1.085192 2.157723 3.410281 3.876930 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146170 1.084716 41 H 8.190124 8.970334 8.591790 7.330657 6.363164 42 H 11.865129 12.848907 12.675954 11.480426 10.375961 43 H 10.999959 12.151706 12.254730 11.216873 9.963329 44 H 7.014808 8.169426 8.490493 7.730069 6.501724 45 H 5.328999 6.429441 6.741478 6.042661 4.859363 46 H 6.421422 7.399873 7.262352 6.094673 4.867604 47 H 6.813361 7.961420 8.092892 7.109012 5.797945 48 H 7.821813 8.914305 8.894361 7.769361 6.492898 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541932 5.454306 6.250339 7.045535 7.114169 33 H 3.003853 3.439687 3.809136 3.825680 3.427334 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098641 36 H 7.272069 8.294951 9.591121 10.017098 9.193422 37 H 8.274131 9.081138 10.453897 11.100022 10.457202 38 H 9.982877 10.554080 11.939646 12.772508 12.313078 39 H 8.090913 8.121532 9.406868 10.543320 10.526799 40 H 5.850923 6.085966 7.431152 8.438538 8.276118 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166067 43 H 3.412509 3.873739 3.385020 2.166224 1.084985 44 H 2.726536 3.959730 4.887291 4.937923 4.012286 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330282 3.687995 4.792465 5.498566 5.264552 47 H 4.011965 4.752238 5.686137 6.010539 5.442428 48 H 2.666320 3.208602 3.972328 4.292070 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985626 4.160225 0.000000 34 H 4.430154 4.904179 4.871774 0.000000 35 H 2.818475 7.099686 4.746419 3.496032 0.000000 36 H 7.823057 8.658654 8.503167 5.196750 5.216682 37 H 9.077234 8.223315 9.177857 5.574775 6.812894 38 H 10.968026 8.931045 10.784729 6.955751 8.937264 39 H 9.386391 7.220601 9.367336 4.969325 8.062800 40 H 7.080931 6.347771 7.469402 2.716977 5.603340 41 H 3.370825 5.078912 4.003739 3.170885 4.529639 42 H 3.392104 7.810212 4.588058 6.932724 6.068784 43 H 2.137154 7.923262 3.976925 6.554193 4.568834 44 H 2.783453 5.160955 2.709679 3.634158 2.581676 45 H 4.090475 4.596331 3.803753 2.544774 3.047871 46 H 4.263420 7.280279 6.127752 2.638589 3.063296 47 H 4.439474 8.510905 6.752204 3.891684 2.521594 48 H 3.086877 7.768249 5.615343 3.736386 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326263 0.000000 38 H 4.728697 2.465039 0.000000 39 H 6.301508 4.961918 4.303815 0.000000 40 H 4.753759 4.299854 4.961626 2.480206 0.000000 41 H 8.194091 8.743669 10.009827 7.271432 5.399526 42 H 11.085374 12.184582 13.843418 11.519479 9.460413 43 H 9.704455 11.105235 13.066661 11.492391 9.196656 44 H 5.979323 7.016331 8.971288 8.255936 6.075149 45 H 4.761596 5.418951 7.242069 6.629290 4.570300 46 H 5.819880 6.867585 8.431880 6.314201 3.971952 47 H 5.435451 7.015268 8.902938 7.514314 5.115217 48 H 6.733487 8.114481 9.912028 8.024143 5.638453 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525686 0.000000 44 H 4.446838 5.933773 4.492470 0.000000 45 H 4.541885 7.159918 6.058754 1.774487 0.000000 46 H 3.526082 6.463853 6.099977 4.760915 4.392312 47 H 4.919925 6.935396 6.024054 4.927445 4.838892 48 H 3.562827 5.198338 4.597863 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738683 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695637862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151868366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2795 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000269 -0.000003277 -0.000002062 2 9 -0.000000131 -0.000001613 -0.000001145 3 9 0.000002667 0.000003043 0.000001410 4 8 0.000000888 0.000000725 0.000000221 5 7 -0.000001923 0.000000966 0.000000828 6 7 -0.000002274 0.000001653 0.000001704 7 7 -0.000002718 0.000002635 0.000002295 8 7 0.000000386 -0.000001121 -0.000000541 9 7 -0.000000323 0.000001683 0.000001150 10 6 -0.000002977 0.000001911 0.000002515 11 6 -0.000002573 0.000001153 0.000001761 12 6 -0.000001600 -0.000000830 0.000000028 13 6 0.000000515 0.000000477 -0.000000184 14 6 0.000000481 -0.000002053 -0.000001012 15 6 0.000002667 -0.000000757 -0.000001164 16 6 0.000000445 -0.000001504 -0.000001360 17 6 -0.000000564 -0.000002784 -0.000002136 18 6 -0.000000090 -0.000001636 -0.000000881 19 6 -0.000000064 0.000001029 0.000001051 20 6 -0.000000061 -0.000000952 -0.000000638 21 6 -0.000001037 -0.000001359 -0.000000960 22 6 -0.000000958 -0.000000799 -0.000000295 23 6 -0.000000387 0.000000486 0.000000251 24 6 0.000000718 0.000000917 0.000000575 25 6 0.000000336 0.000000404 0.000000044 26 6 0.000000487 0.000000297 0.000000180 27 6 0.000001734 0.000001519 0.000000514 28 6 0.000001530 0.000002010 0.000001221 29 6 0.000001542 0.000001220 0.000000400 30 6 0.000000841 0.000000017 -0.000000157 31 6 -0.000000076 -0.000000181 -0.000000105 32 1 -0.000003114 0.000003190 0.000002956 33 1 -0.000002274 0.000000957 0.000001155 34 1 0.000000519 0.000000555 0.000000320 35 1 0.000000436 -0.000001838 -0.000001552 36 1 -0.000000917 -0.000003519 -0.000002326 37 1 -0.000001649 -0.000002370 -0.000001183 38 1 -0.000001717 -0.000001155 -0.000000351 39 1 0.000001258 0.000001844 0.000000945 40 1 0.000001362 0.000000630 0.000000150 41 1 0.000001659 0.000002087 0.000001060 42 1 0.000001733 0.000001585 0.000000702 43 1 0.000000469 -0.000000570 -0.000000550 44 1 -0.000001944 -0.000000954 -0.000000331 45 1 -0.000001814 -0.000000620 0.000000005 46 1 0.000002928 -0.000000328 -0.000000996 47 1 0.000002953 -0.000001944 -0.000002122 48 1 0.000002898 -0.000000830 -0.000001390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000088 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 49 DE= 3.46D-11 DEPred=-1.79D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00322 0.00346 0.00391 0.00856 Eigenvalues --- 0.01005 0.01174 0.01426 0.01626 0.01650 Eigenvalues --- 0.01815 0.01889 0.02043 0.02065 0.02123 Eigenvalues --- 0.02126 0.02146 0.02170 0.02184 0.02188 Eigenvalues --- 0.02191 0.02200 0.02215 0.02218 0.02221 Eigenvalues --- 0.02235 0.02242 0.02255 0.02306 0.02472 Eigenvalues --- 0.02476 0.02507 0.02671 0.03276 0.04319 Eigenvalues --- 0.04627 0.04895 0.04947 0.05449 0.05531 Eigenvalues --- 0.05646 0.05877 0.05892 0.06214 0.07030 Eigenvalues --- 0.07406 0.08281 0.08685 0.09339 0.12594 Eigenvalues --- 0.14813 0.15251 0.15745 0.15906 0.15986 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16017 Eigenvalues --- 0.16029 0.16056 0.16233 0.16531 0.18420 Eigenvalues --- 0.19168 0.19946 0.21490 0.22009 0.22144 Eigenvalues --- 0.22754 0.22978 0.23293 0.23547 0.23836 Eigenvalues --- 0.24295 0.24643 0.24897 0.24957 0.24998 Eigenvalues --- 0.25040 0.25512 0.25588 0.25904 0.26654 Eigenvalues --- 0.26759 0.27535 0.29173 0.30536 0.30648 Eigenvalues --- 0.31146 0.33094 0.33746 0.34426 0.34486 Eigenvalues --- 0.34595 0.34642 0.34703 0.35002 0.35290 Eigenvalues --- 0.35361 0.35385 0.35430 0.35433 0.35465 Eigenvalues --- 0.35654 0.35937 0.35942 0.36209 0.36844 Eigenvalues --- 0.40567 0.41096 0.41302 0.42193 0.42397 Eigenvalues --- 0.42960 0.43791 0.45387 0.46092 0.46504 Eigenvalues --- 0.46553 0.46897 0.46997 0.47282 0.47683 Eigenvalues --- 0.47849 0.48050 0.48582 0.50314 0.50674 Eigenvalues --- 0.52261 0.52625 0.54054 0.55852 0.58990 Eigenvalues --- 0.64710 0.66759 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.07034611D-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= 2.62620868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.118499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974783 6.693969 2 9 0 -2.038124 10.787592 2.824721 3 9 0 2.440936 9.512461 0.035161 4 8 0 1.047964 8.396762 4.481094 5 7 0 1.087957 11.138978 5.108306 6 7 0 2.083376 10.848619 5.971063 7 7 0 2.747623 12.428214 4.491596 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815200 4.285638 11.925238 10 6 0 3.051674 11.648952 5.561518 11 6 0 1.503453 12.072344 4.231496 12 6 0 -0.148070 10.400034 5.135557 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368414 7.090124 3.438879 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201044 7.294999 8.054200 18 6 0 -0.886087 7.039118 7.760471 19 6 0 3.019304 4.756740 11.220326 20 6 0 0.115066 6.461041 8.663562 21 6 0 -0.087295 6.431092 10.051185 22 6 0 0.859966 5.870661 10.893296 23 6 0 2.038731 5.334202 10.354926 24 6 0 2.256685 5.368034 8.970777 25 6 0 1.300312 5.927631 8.137038 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189584 9.340261 2.017444 28 6 0 1.330591 9.824672 0.724671 29 6 0 0.366466 10.621254 0.122431 30 6 0 -0.777358 10.936652 0.850038 31 6 0 -0.915589 10.450055 2.140773 32 1 0 4.011479 11.675305 6.058945 33 1 0 0.873593 12.455471 3.441222 34 1 0 0.878917 7.970451 5.343517 35 1 0 -2.246654 8.942992 4.115826 36 1 0 -2.738725 7.101005 8.971616 37 1 0 -0.983948 6.867173 10.480746 38 1 0 0.700995 5.852517 11.966628 39 1 0 3.171288 4.953782 8.558879 40 1 0 1.460947 5.950298 7.064522 41 1 0 1.965234 8.729719 2.462902 42 1 0 0.512646 10.983707 -0.889364 43 1 0 -1.563614 11.555355 0.430274 44 1 0 -0.969551 11.061136 4.855777 45 1 0 -0.295163 10.072930 6.166294 46 1 0 -0.483405 6.483234 3.642194 47 1 0 -2.259528 6.476113 3.593539 48 1 0 -1.340559 7.402899 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629174 4.240705 4.790770 0.000000 5 N 5.404248 3.887238 5.496627 2.813315 0.000000 6 N 5.880689 5.185553 6.094924 3.050195 1.348895 7 N 7.594322 5.326677 5.334368 4.375106 2.190194 8 N 2.554237 5.227234 7.407095 2.741121 4.327961 9 N 9.347172 12.623637 13.060713 8.942831 10.043739 10 C 7.166408 5.842777 5.956359 3.969749 2.078860 11 C 6.565033 4.021489 5.004109 3.712098 1.346330 12 C 4.052370 3.010394 5.788331 2.423203 1.440328 13 C 4.016554 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901188 2.439843 3.830028 15 C 3.745339 3.807490 5.653686 2.938095 5.021351 16 C 1.737269 4.195223 7.175797 2.927355 4.236828 17 C 1.715935 6.290644 9.527335 4.953486 5.854229 18 C 2.542637 6.303957 8.767378 4.042037 5.266847 19 C 8.187104 11.508038 12.167963 7.909057 9.045433 20 C 3.981206 7.579402 9.442994 4.702164 5.955624 21 C 4.702655 8.660636 10.779960 6.014864 6.926577 22 C 6.077075 9.883170 11.561197 6.894408 7.827724 23 C 6.762003 10.152054 11.140789 6.697970 7.882032 24 C 6.290519 9.251540 9.851673 5.549005 7.041904 25 C 4.973162 7.936315 8.932662 4.418848 6.031290 26 C 5.250958 2.377754 3.626516 2.353828 2.971197 27 C 6.422950 3.628301 2.350528 2.641934 3.577589 28 C 7.600971 4.084809 1.343788 4.028587 4.582851 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917151 2.347579 3.612445 4.792433 4.653298 31 C 5.584537 1.357130 4.071725 3.680850 3.646240 32 H 7.950040 6.917076 6.590181 4.692641 3.120632 33 H 6.755100 3.411743 4.766458 4.193430 2.135012 34 H 4.103585 4.773861 5.744245 0.976776 3.184115 35 H 2.854102 2.261192 6.240964 3.359508 4.114244 36 H 2.453039 7.201811 10.606801 6.015212 6.773026 37 H 4.428905 8.665777 11.306530 6.516451 7.169674 38 H 6.780367 10.743938 12.600893 7.913709 8.667929 39 H 7.116241 9.698035 9.693748 5.743775 7.382640 40 H 4.909279 7.322488 7.941115 3.581877 5.557725 41 H 6.564038 4.515821 2.594784 2.241729 3.684061 42 H 8.880979 4.509914 2.595691 5.985037 6.027200 43 H 7.355702 2.558905 4.512865 5.762481 5.393346 44 H 4.124485 2.311247 6.104765 3.362981 2.074409 45 H 3.460587 3.835983 6.737296 2.730096 2.041769 46 H 4.225119 4.648969 5.544248 2.590451 5.127828 47 H 3.521534 4.385083 6.631427 3.926341 5.936539 48 H 4.645026 3.482836 4.929891 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383809 6.348823 0.000000 9 N 9.029072 11.077016 7.618973 0.000000 10 C 1.321310 1.358097 5.657644 9.762085 0.000000 11 C 2.204520 1.319944 5.597107 11.187968 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273219 4.333058 2.940467 9.943083 4.231073 14 C 4.589384 5.835223 2.469043 10.024015 5.680772 15 C 5.696762 6.822403 3.159806 10.332148 6.695199 16 C 4.677202 6.377216 1.303263 8.881318 5.934403 17 C 5.943394 7.970655 2.304699 7.761210 7.263706 18 C 5.150921 7.275420 1.375945 6.857772 6.449180 19 C 8.095784 10.207895 6.473313 1.162879 8.917721 20 C 5.511319 7.742274 2.454619 5.390909 6.720176 21 C 6.393259 8.655129 3.724017 4.831616 7.565468 22 C 7.106699 9.356629 4.867432 3.508648 8.162113 23 C 7.044789 9.230719 5.076138 2.592529 7.992427 24 C 6.250211 8.375573 4.238422 3.511323 7.190618 25 C 5.433301 7.592202 2.857606 4.834383 6.514145 26 C 3.988635 4.244572 4.400543 11.270058 4.569793 27 C 4.324941 4.252572 5.167487 11.428362 4.621460 28 C 5.398127 4.793343 6.522825 12.739972 5.448414 29 C 6.099670 5.293828 7.193017 13.832572 6.152249 30 C 5.866553 5.283104 6.667067 13.710859 6.112847 31 C 4.880960 4.781067 5.333736 12.494646 5.373828 32 H 2.099694 2.149602 6.274282 9.437113 1.081367 33 H 3.231973 2.148492 6.090117 12.139924 3.144864 34 H 3.182513 4.908104 1.902351 8.094359 4.277823 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804453 8.862829 3.348067 7.720369 8.114265 37 H 6.752602 8.984415 4.064771 5.637614 7.959300 38 H 7.925832 10.163886 5.828669 3.486415 8.952641 39 H 6.529123 8.519942 4.881245 3.491907 7.336470 40 H 5.057333 7.087939 2.508650 5.651563 6.104432 41 H 4.100108 4.290291 4.914603 10.616405 4.393597 42 H 7.039240 6.003037 8.269765 14.831892 6.964416 43 H 6.670859 5.986901 7.427305 14.625820 6.902123 44 H 3.257206 3.977300 4.061077 10.898554 4.124785 45 H 2.509434 4.196489 2.737829 9.140748 3.748456 46 H 5.573920 6.819371 2.963690 9.587297 6.547155 47 H 6.605471 7.829787 3.475028 10.541239 7.670728 48 H 6.033843 6.809997 4.161065 11.277638 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481448 17 C 7.152579 4.730161 4.783381 3.914721 4.694299 18 C 6.595220 4.327885 4.230247 3.663205 4.348724 19 C 10.230328 8.882760 8.860127 8.893532 9.232967 20 C 7.284061 5.294499 5.230217 4.917839 5.467520 21 C 8.259721 6.318195 6.466225 6.131151 6.767436 22 C 9.124392 7.394789 7.527901 7.325645 7.875348 23 C 9.120607 7.595167 7.562612 7.517966 7.907187 24 C 8.244751 6.768513 6.539464 6.571778 6.834386 25 C 7.283682 5.577551 5.289783 5.211592 5.526861 26 C 3.187782 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554584 2.528351 3.632797 3.691470 28 C 4.168901 4.687579 3.803897 4.786316 4.704179 29 C 4.503645 5.044316 4.345678 5.136570 5.145631 30 C 4.233929 4.364590 3.844057 4.426538 4.674102 31 C 3.585347 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447562 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508405 4.808387 5.814942 34 H 4.295598 2.645906 1.921543 2.493253 3.074593 35 H 4.885646 2.750796 2.170792 1.093454 2.159325 36 H 8.073352 5.684226 5.842373 4.953421 5.699917 37 H 8.504945 6.461489 6.755487 6.299477 7.055878 38 H 9.958034 8.250112 8.488260 8.260483 8.862090 39 H 8.495990 7.238710 6.887853 7.048132 7.168490 40 H 6.745909 5.109793 4.582072 4.582225 4.738120 41 H 3.809765 3.794614 2.720035 3.876128 3.841096 42 H 5.328231 6.089081 5.429933 6.190919 6.118175 43 H 4.911565 5.047596 4.693958 5.099723 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960960 4.205224 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217953 5.720225 10.217204 6.712440 27 C 4.871202 7.219549 6.525797 10.442680 7.322252 28 C 6.131967 8.520193 7.885141 11.776861 8.707324 29 C 6.577225 8.976026 8.528789 12.829394 9.503762 30 C 5.863393 8.196858 7.934525 12.654993 9.048684 31 C 4.511670 6.824617 6.573916 11.416458 7.715002 32 H 6.717555 7.858980 6.955255 8.688545 7.011035 33 H 5.681830 7.573865 7.147675 11.152982 7.986325 34 H 2.438423 4.158148 3.134371 7.031790 3.726189 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940846 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892630 7.118913 6.249192 9.674095 6.856983 42 H 7.645510 10.047787 9.609156 13.845687 10.576908 43 H 6.507029 8.756780 8.636389 13.551735 9.826344 44 H 3.372596 5.092177 4.961938 9.806317 6.069307 45 H 2.548819 3.861796 3.477729 8.049273 4.410258 46 H 2.756493 4.803649 4.175089 8.525130 5.056955 47 H 2.704896 4.535581 4.423419 9.433461 5.598576 48 H 3.435119 5.728400 5.400114 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973722 9.007546 8.961580 7.862370 6.660554 27 C 8.639137 9.535592 9.288873 8.078746 7.007691 28 C 10.025500 10.920468 10.649300 9.418999 8.374427 29 C 10.786265 11.782326 11.638442 10.462431 9.334671 30 C 10.268271 11.367152 11.386866 10.303462 9.083357 31 C 8.911384 10.036439 10.117919 9.085110 7.830564 32 H 7.761424 8.185162 7.909284 7.165175 6.686154 33 H 8.994891 9.944512 9.993464 9.095092 8.052669 34 H 5.046318 5.933761 5.780069 4.672027 3.486323 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278184 5.287467 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190154 8.970362 8.591798 7.330642 6.363148 42 H 11.865153 12.848928 12.675958 11.480411 10.375946 43 H 10.999978 12.151721 12.254728 11.216854 9.963311 44 H 7.014837 8.169443 8.490475 7.730021 6.501678 45 H 5.329031 6.429458 6.741457 6.042607 4.859308 46 H 6.421432 7.399890 7.262384 6.094716 4.867645 47 H 6.813356 7.961424 8.092920 7.109058 5.797989 48 H 7.821820 8.914318 8.894385 7.769392 6.492926 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454288 6.250319 7.045520 7.114161 33 H 3.003865 3.439699 3.809146 3.825689 3.427343 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058870 4.098645 36 H 7.272080 8.294961 9.591130 10.017107 9.193431 37 H 8.274174 9.081183 10.453941 11.100064 10.457241 38 H 9.982906 10.554115 11.939682 12.772539 12.313104 39 H 8.090876 8.121497 9.406835 10.543288 10.526765 40 H 5.850881 6.085925 7.431115 8.438504 8.276083 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937915 4.012279 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330280 3.687995 4.792466 5.498566 5.264550 47 H 4.011965 4.752241 5.686141 6.010543 5.442430 48 H 2.666319 3.208607 3.972333 4.292073 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985637 4.160224 0.000000 34 H 4.430154 4.904154 4.871772 0.000000 35 H 2.818477 7.099682 4.746424 3.496034 0.000000 36 H 7.823067 8.658702 8.503199 5.196765 5.216679 37 H 9.077273 8.223427 9.177932 5.574819 6.812904 38 H 10.968051 8.931119 10.784774 6.955781 8.937268 39 H 9.386356 7.220420 9.367239 4.969286 8.062792 40 H 7.080893 6.347606 7.469308 2.716916 5.603332 41 H 3.370826 5.078890 4.003750 3.170887 4.529641 42 H 3.392104 7.810195 4.588066 6.932725 6.068788 43 H 2.137154 7.923256 3.976932 6.554194 4.568838 44 H 2.783448 5.160958 2.709671 3.634151 2.581676 45 H 4.090473 4.596335 3.803750 2.544767 3.047867 46 H 4.263417 7.280267 6.127761 2.638605 3.063296 47 H 4.439473 8.510897 6.752212 3.891697 2.521595 48 H 3.086874 7.768239 5.615353 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728689 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743717 10.009866 7.271397 5.399482 42 H 11.085383 12.184624 13.843451 11.519447 9.460380 43 H 9.704464 11.105271 13.066686 11.492357 9.196623 44 H 5.979359 7.016395 8.971323 8.255863 6.075075 45 H 4.761634 5.419022 7.242105 6.629210 4.570211 46 H 5.819866 6.867587 8.431892 6.314253 3.972009 47 H 5.435424 7.015245 8.902932 7.514376 5.115285 48 H 6.733472 8.114482 9.912037 8.024181 5.638491 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933764 4.492465 0.000000 45 H 4.541885 7.159915 6.058752 1.774487 0.000000 46 H 3.526084 6.463853 6.099975 4.760915 4.392315 47 H 4.919929 6.935400 6.024055 4.927446 4.838893 48 H 3.562833 5.198342 4.597861 4.426217 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694934068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151164847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000018 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3051 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2351 79. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 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 -0.000000198 -0.000003265 -0.000002256 2 9 -0.000000417 -0.000001517 -0.000000961 3 9 0.000002458 0.000003112 0.000001556 4 8 0.000000606 0.000000898 0.000000459 5 7 -0.000002207 0.000000761 0.000001051 6 7 -0.000002328 0.000001516 0.000001574 7 7 -0.000002971 0.000002436 0.000002376 8 7 0.000000466 -0.000001077 -0.000000654 9 7 -0.000000306 0.000001652 0.000001192 10 6 -0.000002799 0.000002270 0.000002494 11 6 -0.000002337 0.000001272 0.000001479 12 6 -0.000001524 -0.000000441 0.000000104 13 6 0.000000437 0.000000065 -0.000000071 14 6 0.000000880 -0.000001436 -0.000001075 15 6 0.000002584 -0.000001015 -0.000001355 16 6 0.000000119 -0.000001618 -0.000001360 17 6 -0.000000465 -0.000002824 -0.000001814 18 6 -0.000000125 -0.000001588 -0.000001229 19 6 -0.000000125 0.000001047 0.000000939 20 6 -0.000000133 -0.000000931 -0.000000602 21 6 -0.000000979 -0.000001385 -0.000000767 22 6 -0.000001028 -0.000000731 -0.000000280 23 6 -0.000000302 0.000000463 0.000000329 24 6 0.000000535 0.000000953 0.000000410 25 6 0.000000611 0.000000220 0.000000047 26 6 0.000000690 0.000000311 0.000000040 27 6 0.000001409 0.000001530 0.000000713 28 6 0.000001844 0.000001920 0.000000898 29 6 0.000001469 0.000001229 0.000000484 30 6 0.000000755 0.000000025 -0.000000143 31 6 0.000000427 -0.000000379 -0.000000360 32 1 -0.000003156 0.000003166 0.000003004 33 1 -0.000002218 0.000000914 0.000001210 34 1 0.000000574 0.000000517 0.000000166 35 1 0.000000446 -0.000001963 -0.000001548 36 1 -0.000000908 -0.000003541 -0.000002230 37 1 -0.000001676 -0.000002259 -0.000001205 38 1 -0.000001670 -0.000001132 -0.000000358 39 1 0.000001250 0.000001811 0.000000996 40 1 0.000001276 0.000000644 0.000000145 41 1 0.000001671 0.000002139 0.000001086 42 1 0.000001782 0.000001578 0.000000669 43 1 0.000000430 -0.000000560 -0.000000512 44 1 -0.000001876 -0.000001018 -0.000000227 45 1 -0.000001801 -0.000000715 -0.000000047 46 1 0.000002935 -0.000000307 -0.000000978 47 1 0.000002973 -0.000001925 -0.000002085 48 1 0.000002921 -0.000000822 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000039 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 50 DE= -2.36D-11 DEPred=-3.12D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00344 0.00394 0.00847 Eigenvalues --- 0.01011 0.01179 0.01433 0.01606 0.01648 Eigenvalues --- 0.01811 0.01887 0.02037 0.02065 0.02124 Eigenvalues --- 0.02126 0.02147 0.02170 0.02178 0.02191 Eigenvalues --- 0.02193 0.02200 0.02215 0.02218 0.02222 Eigenvalues --- 0.02238 0.02242 0.02264 0.02304 0.02474 Eigenvalues --- 0.02486 0.02508 0.02678 0.03279 0.04366 Eigenvalues --- 0.04589 0.04912 0.04960 0.05446 0.05534 Eigenvalues --- 0.05651 0.05858 0.05919 0.06216 0.07167 Eigenvalues --- 0.07412 0.08280 0.08647 0.09326 0.12580 Eigenvalues --- 0.14811 0.15153 0.15758 0.15906 0.15986 Eigenvalues --- 0.16001 0.16001 0.16005 0.16005 0.16017 Eigenvalues --- 0.16034 0.16055 0.16216 0.16504 0.18420 Eigenvalues --- 0.19182 0.19883 0.21538 0.22007 0.22111 Eigenvalues --- 0.22830 0.22983 0.23307 0.23546 0.23829 Eigenvalues --- 0.24216 0.24625 0.24904 0.24967 0.24992 Eigenvalues --- 0.25025 0.25546 0.25605 0.25904 0.26650 Eigenvalues --- 0.26865 0.27434 0.29153 0.30539 0.30591 Eigenvalues --- 0.31127 0.33066 0.33755 0.34429 0.34494 Eigenvalues --- 0.34599 0.34631 0.34709 0.35004 0.35293 Eigenvalues --- 0.35361 0.35385 0.35429 0.35437 0.35463 Eigenvalues --- 0.35654 0.35931 0.35943 0.36204 0.36822 Eigenvalues --- 0.40437 0.41199 0.41267 0.42210 0.42393 Eigenvalues --- 0.42959 0.43858 0.45388 0.46103 0.46486 Eigenvalues --- 0.46528 0.46904 0.47015 0.47285 0.47685 Eigenvalues --- 0.47862 0.48065 0.48669 0.50519 0.50717 Eigenvalues --- 0.52133 0.52635 0.54092 0.55836 0.58993 Eigenvalues --- 0.64753 0.66816 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.14117599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65702644D-03 Quartic linear search produced a step of -0.25176. Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 -0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 -0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 -0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 -0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 -0.00000 0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 -0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 -0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 -0.00000 0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 -0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 -0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 -0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 -0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 -0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 -0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 -0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 -0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 -0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R43 2.63538 -0.00000 -0.00000 0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 -0.00000 0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 -0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 0.00000 1.85583 A3 1.91563 -0.00000 -0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 0.00000 1.78398 A8 1.96268 0.00000 -0.00000 0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 -0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 -0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 -0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 -0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 -0.00000 -0.00000 -0.00000 -0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.91834 0.00000 -0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 0.00000 -0.00000 0.00000 0.00000 1.91895 A22 1.92990 0.00000 0.00000 -0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 0.00000 1.87114 A24 1.91241 -0.00000 -0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 -0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 -0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 -0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 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0.00000 2.09277 A58 2.09540 -0.00000 -0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A60 2.09007 0.00000 -0.00000 0.00000 0.00000 2.09007 A61 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 -0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 -0.00000 0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 -0.00000 0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 -0.00000 -0.00000 0.00000 -0.00000 2.13708 A68 2.04645 0.00000 -0.00000 0.00000 0.00000 2.04645 A69 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 -0.00000 -0.00000 0.00000 -0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 -0.00000 -0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 0.00000 -0.00000 0.00000 0.00000 2.08188 A79 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 -0.00000 0.00000 -0.00000 2.08071 A81 2.08423 0.00000 -0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 -0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 -0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D3 0.00793 -0.00000 -0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 -0.00000 0.00000 1.24103 D6 -0.87300 0.00000 0.00000 -0.00000 0.00000 -0.87300 D7 -2.97822 0.00000 0.00000 -0.00000 0.00000 -2.97822 D8 0.01010 0.00000 0.00000 -0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 -0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 -0.00000 -0.00000 -0.00000 -0.01233 D11 3.13451 -0.00000 -0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 -0.00000 0.00000 -0.00000 -3.04850 D13 0.09834 -0.00000 -0.00000 0.00000 -0.00000 0.09834 D14 -1.57562 -0.00000 -0.00000 0.00000 -0.00000 -1.57562 D15 2.56756 -0.00000 -0.00000 0.00000 -0.00000 2.56756 D16 0.51698 -0.00000 -0.00000 0.00000 -0.00000 0.51698 D17 1.45053 -0.00000 -0.00000 -0.00000 -0.00000 1.45052 D18 -0.68948 -0.00000 -0.00000 0.00000 -0.00000 -0.68949 D19 -2.74006 -0.00000 -0.00000 0.00000 -0.00000 -2.74006 D20 -0.00501 0.00000 -0.00000 0.00000 0.00000 -0.00501 D21 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 0.00000 -0.00000 0.00000 -0.00000 -3.13585 D24 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D25 -3.13862 0.00000 -0.00000 0.00000 0.00000 -3.13862 D26 -0.00800 -0.00000 -0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D28 0.01449 -0.00000 -0.00000 -0.00000 -0.00000 0.01449 D29 -3.13913 -0.00000 -0.00000 -0.00000 -0.00000 -3.13913 D30 0.91531 0.00000 0.00000 -0.00000 -0.00000 0.91531 D31 3.03980 0.00000 0.00000 -0.00000 -0.00000 3.03980 D32 -1.13016 -0.00000 0.00000 -0.00000 -0.00000 -1.13016 D33 3.04077 0.00000 0.00000 -0.00000 0.00000 3.04077 D34 -1.11792 0.00000 0.00000 -0.00000 0.00000 -1.11792 D35 0.99530 -0.00000 0.00000 -0.00000 -0.00000 0.99530 D36 -1.14369 0.00000 0.00000 -0.00000 0.00000 -1.14369 D37 0.98080 0.00000 0.00000 -0.00000 0.00000 0.98080 D38 3.09402 -0.00000 0.00000 -0.00000 -0.00000 3.09402 D39 -1.03017 -0.00000 0.00000 -0.00000 0.00000 -1.03017 D40 1.08930 0.00000 0.00000 0.00000 0.00000 1.08930 D41 -3.12828 -0.00000 0.00000 -0.00000 0.00000 -3.12828 D42 3.13510 -0.00000 0.00000 -0.00000 0.00000 3.13510 D43 -1.02861 0.00000 0.00000 0.00000 0.00000 -1.02861 D44 1.03699 -0.00000 0.00000 -0.00000 0.00000 1.03699 D45 1.03958 -0.00000 0.00000 -0.00000 0.00000 1.03958 D46 -3.12414 -0.00000 0.00000 0.00000 0.00000 -3.12414 D47 -1.05853 -0.00000 0.00000 -0.00000 0.00000 -1.05853 D48 -0.04067 -0.00000 0.00000 -0.00000 -0.00000 -0.04067 D49 -3.13968 -0.00000 0.00000 -0.00000 0.00000 -3.13968 D50 2.03495 0.00000 0.00000 -0.00000 0.00000 2.03495 D51 -1.06406 0.00000 0.00000 0.00000 0.00000 -1.06406 D52 -2.14582 -0.00000 0.00000 -0.00000 -0.00000 -2.14582 D53 1.03835 -0.00000 0.00000 0.00000 0.00000 1.03835 D54 1.00236 -0.00000 -0.00000 -0.00000 -0.00000 1.00236 D55 3.10027 -0.00000 -0.00000 -0.00000 -0.00000 3.10027 D56 -1.08614 -0.00000 0.00000 -0.00000 -0.00000 -1.08614 D57 -1.11696 0.00000 0.00000 -0.00000 0.00000 -1.11696 D58 0.98095 0.00000 0.00000 -0.00000 -0.00000 0.98095 D59 3.07773 0.00000 0.00000 -0.00000 0.00000 3.07773 D60 3.08823 -0.00000 0.00000 -0.00000 -0.00000 3.08823 D61 -1.09704 -0.00000 0.00000 -0.00000 -0.00000 -1.09704 D62 0.99974 -0.00000 0.00000 -0.00000 -0.00000 0.99974 D63 2.33741 -0.00000 -0.00001 0.00000 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0.00000 0.00000 -3.13401 D82 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D83 0.00887 0.00000 0.00000 -0.00000 0.00000 0.00887 D84 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D85 0.00691 -0.00000 0.00000 -0.00000 -0.00000 0.00691 D86 3.13800 -0.00000 -0.00000 0.00000 -0.00000 3.13800 D87 -3.11339 -0.00000 0.00000 -0.00000 0.00000 -3.11339 D88 0.01769 0.00000 0.00000 0.00000 0.00000 0.01769 D89 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D90 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D91 0.00897 0.00000 0.00000 -0.00000 0.00000 0.00897 D92 -3.12919 0.00000 0.00000 -0.00000 0.00000 -3.12919 D93 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D94 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D95 -0.00534 0.00000 -0.00000 0.00000 -0.00000 -0.00534 D96 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D97 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13434 0.00000 -0.00000 0.00000 -0.00000 -3.13434 D99 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D100 0.00435 0.00000 -0.00000 -0.00000 -0.00000 0.00435 D101 -3.10098 0.00000 -0.00000 0.00000 0.00000 -3.10098 D102 0.03018 -0.00000 -0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 -0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03132 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 -0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 -0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 -0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 -0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 -0.00000 0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D120 0.00119 0.00000 -0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 -0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.014457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974791 6.693972 2 9 0 -2.038126 10.787587 2.824717 3 9 0 2.440941 9.512464 0.035165 4 8 0 1.047965 8.396767 4.481097 5 7 0 1.087950 11.138983 5.108307 6 7 0 2.083368 10.848628 5.971068 7 7 0 2.747615 12.428221 4.491600 8 7 0 -0.526357 7.362088 6.472250 9 7 0 3.815197 4.285623 11.925232 10 6 0 3.051665 11.648963 5.561524 11 6 0 1.503447 12.072348 4.231496 12 6 0 -0.148075 10.400035 5.135557 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387575 8.313195 4.362779 15 6 0 -1.368408 7.090121 3.438879 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201040 7.295008 8.054203 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019302 4.756729 11.220321 20 6 0 0.115068 6.461041 8.663561 21 6 0 -0.087285 6.431107 10.051186 22 6 0 0.859975 5.870673 10.893296 23 6 0 2.038730 5.334195 10.354922 24 6 0 2.256675 5.368012 8.970772 25 6 0 1.300304 5.927613 8.137034 26 6 0 0.048404 9.649376 2.757046 27 6 0 1.189587 9.340263 2.017447 28 6 0 1.330594 9.824673 0.724674 29 6 0 0.366469 10.621252 0.122431 30 6 0 -0.777357 10.936648 0.850035 31 6 0 -0.915589 10.450052 2.140771 32 1 0 4.011468 11.675320 6.058955 33 1 0 0.873588 12.455470 3.441218 34 1 0 0.878917 7.970453 5.343519 35 1 0 -2.246654 8.942988 4.115823 36 1 0 -2.738719 7.101018 8.971620 37 1 0 -0.983930 6.867203 10.480748 38 1 0 0.701011 5.852540 11.966629 39 1 0 3.171271 4.953745 8.558871 40 1 0 1.460932 5.950269 7.064517 41 1 0 1.965238 8.729724 2.462906 42 1 0 0.512650 10.983704 -0.889365 43 1 0 -1.563614 11.555348 0.430270 44 1 0 -0.969557 11.061135 4.855775 45 1 0 -0.295169 10.072932 6.166293 46 1 0 -0.483398 6.483233 3.642197 47 1 0 -2.259520 6.476107 3.593539 48 1 0 -1.340552 7.402895 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629171 4.240705 4.790770 0.000000 5 N 5.404239 3.887238 5.496628 2.813315 0.000000 6 N 5.880679 5.185553 6.094927 3.050196 1.348895 7 N 7.594312 5.326678 5.334369 4.375105 2.190194 8 N 2.554237 5.227235 7.407094 2.741120 4.327963 9 N 9.347172 12.623640 13.060710 8.942830 10.043748 10 C 7.166398 5.842778 5.956362 3.969750 2.078860 11 C 6.565025 4.021490 5.004108 3.712096 1.346330 12 C 4.052361 3.010394 5.788332 2.423203 1.440328 13 C 4.016550 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901188 2.439844 3.830028 15 C 3.745344 3.807490 5.653686 2.938095 5.021351 16 C 1.737269 4.195222 7.175797 2.927355 4.236827 17 C 1.715935 6.290642 9.527333 4.953483 5.854221 18 C 2.542637 6.303956 8.767376 4.042034 5.266845 19 C 8.187103 11.508041 12.167960 7.909057 9.045441 20 C 3.981205 7.579402 9.442991 4.702162 5.955625 21 C 4.702655 8.660632 10.779952 6.014856 6.926566 22 C 6.077075 9.883167 11.561189 6.894402 7.827717 23 C 6.762003 10.152056 11.140786 6.697969 7.882038 24 C 6.290518 9.251546 9.851676 5.549010 7.041921 25 C 4.973161 7.936320 8.932665 4.418854 6.031306 26 C 5.250955 2.377754 3.626516 2.353828 2.971198 27 C 6.422948 3.628301 2.350528 2.641934 3.577589 28 C 7.600970 4.084809 1.343788 4.028587 4.582852 29 C 7.841918 3.621063 2.353818 4.940723 5.064340 30 C 6.917149 2.347579 3.612445 4.792433 4.653299 31 C 5.584534 1.357130 4.071725 3.680850 3.646240 32 H 7.950030 6.917077 6.590185 4.692643 3.120632 33 H 6.755092 3.411743 4.766453 4.193427 2.135012 34 H 4.103582 4.773861 5.744244 0.976776 3.184117 35 H 2.854103 2.261191 6.240963 3.359508 4.114244 36 H 2.453039 7.201808 10.606799 6.015209 6.773016 37 H 4.428905 8.665769 11.306518 6.516438 7.169652 38 H 6.780368 10.743933 12.600882 7.913700 8.667916 39 H 7.116239 9.698044 9.693754 5.743785 7.382668 40 H 4.909277 7.322497 7.941123 3.581892 5.557754 41 H 6.564036 4.515820 2.594784 2.241728 3.684061 42 H 8.880978 4.509914 2.595691 5.985037 6.027201 43 H 7.355700 2.558905 4.512865 5.762481 5.393346 44 H 4.124476 2.311247 6.104766 3.362980 2.074409 45 H 3.460577 3.835983 6.737296 2.730096 2.041769 46 H 4.225124 4.648969 5.544247 2.590451 5.127828 47 H 3.521543 4.385084 6.631427 3.926341 5.936539 48 H 4.645031 3.482836 4.929891 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383813 6.348825 0.000000 9 N 9.029083 11.077027 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762097 0.000000 11 C 2.204519 1.319944 5.597109 11.187977 2.084516 12 C 2.424593 3.593499 3.340504 9.959580 3.461156 13 C 3.273220 4.333058 2.940467 9.943085 4.231074 14 C 4.589385 5.835223 2.469042 10.024014 5.680773 15 C 5.696764 6.822403 3.159802 10.332141 6.695200 16 C 4.677201 6.377215 1.303263 8.881318 5.934402 17 C 5.943384 7.970646 2.304699 7.761209 7.263696 18 C 5.150918 7.275417 1.375945 6.857772 6.449177 19 C 8.095793 10.207904 6.473313 1.162879 8.917731 20 C 5.511320 7.742274 2.454619 5.390909 6.720176 21 C 6.393246 8.655116 3.724016 4.831617 7.565454 22 C 7.106691 9.356620 4.867431 3.508648 8.162103 23 C 7.044796 9.230725 5.076137 2.592529 7.992434 24 C 6.250233 8.375593 4.238422 3.511323 7.190641 25 C 5.433322 7.592220 2.857607 4.834383 6.514166 26 C 3.988637 4.244573 4.400542 11.270058 4.569795 27 C 4.324943 4.252572 5.167486 11.428360 4.621462 28 C 5.398130 4.793344 6.522824 12.739970 5.448416 29 C 6.099672 5.293829 7.193017 13.832571 6.152252 30 C 5.866555 5.283106 6.667067 13.710859 6.112849 31 C 4.880961 4.781068 5.333736 12.494647 5.373829 32 H 2.099694 2.149602 6.274285 9.437126 1.081367 33 H 3.231973 2.148492 6.090119 12.139932 3.144864 34 H 3.182517 4.908105 1.902350 8.094359 4.277826 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804441 8.862818 3.348067 7.720368 8.114253 37 H 6.752576 8.984389 4.064768 5.637615 7.959272 38 H 7.925816 10.163868 5.828668 3.486416 8.952622 39 H 6.529158 8.519975 4.881246 3.491907 7.336507 40 H 5.057369 7.087970 2.508652 5.651563 6.104468 41 H 4.100111 4.290290 4.914602 10.616402 4.393599 42 H 7.039243 6.003039 8.269764 14.831891 6.964419 43 H 6.670860 5.986902 7.427305 14.625822 6.902125 44 H 3.257206 3.977300 4.061079 10.898562 4.124785 45 H 2.509433 4.196489 2.737833 9.140756 3.748455 46 H 5.573922 6.819370 2.963685 9.587288 6.547155 47 H 6.605472 7.829787 3.475024 10.541229 7.670729 48 H 6.033845 6.809998 4.161062 11.277631 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152572 4.730154 4.783378 3.914721 4.694302 18 C 6.595217 4.327883 4.230246 3.663204 4.348723 19 C 10.230336 8.882766 8.860128 8.893531 9.232960 20 C 7.284062 5.294500 5.230217 4.917838 5.467516 21 C 8.259710 6.318187 6.466219 6.131148 6.767434 22 C 9.124384 7.394785 7.527896 7.325643 7.875345 23 C 9.120613 7.595172 7.562612 7.517964 7.907181 24 C 8.244768 6.768527 6.539469 6.571778 6.834378 25 C 7.283698 5.577564 5.289789 5.211592 5.526853 26 C 3.187781 2.501881 1.520215 2.534914 3.003671 27 C 3.530554 3.554584 2.528351 3.632797 3.691470 28 C 4.168900 4.687579 3.803897 4.786316 4.704179 29 C 4.503645 5.044316 4.345678 5.136569 5.145631 30 C 4.233929 4.364590 3.844057 4.426538 4.674102 31 C 3.585347 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156849 6.582595 7.538694 33 H 1.080761 2.852962 3.508403 4.808386 5.814940 34 H 4.295599 2.645908 1.921543 2.493253 3.074591 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073343 5.684218 5.842370 4.953421 5.699920 37 H 8.504923 6.461472 6.755476 6.299473 7.055879 38 H 9.958021 8.250103 8.488253 8.260481 8.862088 39 H 8.496017 7.238730 6.887863 7.048132 7.168480 40 H 6.745936 5.109815 4.582084 4.582226 4.738109 41 H 3.809763 3.794613 2.720035 3.876128 3.841096 42 H 5.328231 6.089081 5.429933 6.190919 6.118175 43 H 4.911565 5.047596 4.693957 5.099723 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217204 6.712439 27 C 4.871202 7.219546 6.525795 10.442679 7.322250 28 C 6.131966 8.520191 7.885139 11.776859 8.707322 29 C 6.577224 8.976024 8.528787 12.829393 9.503760 30 C 5.863393 8.196856 7.934523 12.654993 9.048683 31 C 4.511670 6.824615 6.573914 11.416459 7.715002 32 H 6.717554 7.858970 6.955252 8.688556 7.011036 33 H 5.681828 7.573859 7.147673 11.152988 7.986326 34 H 2.438422 4.158145 3.134369 7.031790 3.726186 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673056 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118910 6.249190 9.674092 6.856979 42 H 7.645509 10.047785 9.609154 13.845686 10.576906 43 H 6.507028 8.756778 8.636388 13.551736 9.826343 44 H 3.372595 5.092171 4.961937 9.806324 6.069309 45 H 2.548818 3.861788 3.477728 8.049281 4.410260 46 H 2.756493 4.803652 4.175087 8.525121 5.056951 47 H 2.704896 4.535587 4.423419 9.433453 5.598573 48 H 3.435119 5.728402 5.400113 10.195727 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961580 7.862374 6.660559 27 C 8.639129 9.535586 9.288871 8.078749 7.007695 28 C 10.025493 10.920461 10.649298 9.419002 8.374430 29 C 10.786259 11.782320 11.638441 10.462435 9.334675 30 C 10.268265 11.367147 11.386866 10.303466 9.083362 31 C 8.911379 10.036435 10.117919 9.085115 7.830569 32 H 7.761408 8.185151 7.909292 7.165201 6.686177 33 H 8.994882 9.944506 9.993469 9.095106 8.052682 34 H 5.046311 5.933755 5.780068 4.672032 3.486329 35 H 6.797128 8.063770 8.385360 7.525354 6.151709 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190145 8.970353 8.591795 7.330645 6.363151 42 H 11.865146 12.848922 12.675956 11.480414 10.375950 43 H 10.999973 12.151717 12.254728 11.216859 9.963315 44 H 7.014831 8.169439 8.490480 7.730034 6.501690 45 H 5.329023 6.429455 6.741463 6.042622 4.859323 46 H 6.421430 7.399886 7.262376 6.094705 4.867635 47 H 6.813357 7.961423 8.092912 7.109046 5.797977 48 H 7.821818 8.914315 8.894379 7.769384 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454291 6.250323 7.045523 7.114164 33 H 3.003862 3.439695 3.809142 3.825686 3.427342 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045833 5.007391 5.058870 4.098644 36 H 7.272078 8.294959 9.591128 10.017105 9.193429 37 H 8.274163 9.081171 10.453929 11.100053 10.457231 38 H 9.982899 10.554105 11.939672 12.772531 12.313097 39 H 8.090885 8.121505 9.406842 10.543295 10.526773 40 H 5.850891 6.085935 7.431124 8.438512 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937915 4.012280 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330279 3.687995 4.792466 5.498565 5.264549 47 H 4.011965 4.752241 5.686141 6.010543 5.442430 48 H 2.666320 3.208607 3.972333 4.292074 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904158 4.871771 0.000000 35 H 2.818476 7.099683 4.746424 3.496034 0.000000 36 H 7.823065 8.658689 8.503192 5.196761 5.216680 37 H 9.077263 8.223397 9.177913 5.574807 6.812901 38 H 10.968044 8.931097 10.784762 6.955773 8.937267 39 H 9.386364 7.220463 9.367262 4.969296 8.062794 40 H 7.080902 6.347645 7.469331 2.716932 5.603334 41 H 3.370826 5.078894 4.003746 3.170886 4.529641 42 H 3.392104 7.810199 4.588063 6.932725 6.068788 43 H 2.137154 7.923259 3.976932 6.554193 4.568837 44 H 2.783448 5.160957 2.709673 3.634153 2.581676 45 H 4.090473 4.596335 3.803750 2.544769 3.047867 46 H 4.263417 7.280268 6.127758 2.638603 3.063296 47 H 4.439474 8.510898 6.752211 3.891695 2.521596 48 H 3.086874 7.768242 5.615351 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743704 10.009855 7.271404 5.399492 42 H 11.085381 12.184613 13.843442 11.519455 9.460388 43 H 9.704463 11.105262 13.066680 11.492365 9.196631 44 H 5.979351 7.016380 8.971315 8.255882 6.075094 45 H 4.761625 5.419004 7.242097 6.629231 4.570234 46 H 5.819870 6.867586 8.431890 6.314240 3.971995 47 H 5.435431 7.015250 8.902933 7.514360 5.115267 48 H 6.733476 8.114481 9.912035 8.024172 5.638482 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492465 0.000000 45 H 4.541885 7.159915 6.058752 1.774487 0.000000 46 H 3.526083 6.463853 6.099975 4.760914 4.392315 47 H 4.919929 6.935400 6.024056 4.927446 4.838893 48 H 3.562833 5.198342 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695851289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152081977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000260 -0.000003225 -0.000002190 2 9 -0.000000352 -0.000001522 -0.000000982 3 9 0.000002489 0.000003095 0.000001553 4 8 0.000000724 0.000000909 0.000000415 5 7 -0.000002065 0.000000679 0.000001115 6 7 -0.000002474 0.000001478 0.000001537 7 7 -0.000002826 0.000002364 0.000002388 8 7 0.000000453 -0.000001006 -0.000000788 9 7 -0.000000283 0.000001665 0.000001217 10 6 -0.000002838 0.000002407 0.000002404 11 6 -0.000002422 0.000001286 0.000001559 12 6 -0.000001399 -0.000000263 0.000000116 13 6 0.000000230 -0.000000153 -0.000000090 14 6 0.000000882 -0.000001252 -0.000001152 15 6 0.000002542 -0.000001064 -0.000001375 16 6 0.000000319 -0.000001738 -0.000001299 17 6 -0.000000603 -0.000002863 -0.000001837 18 6 -0.000000094 -0.000001568 -0.000001178 19 6 -0.000000288 0.000001117 0.000000790 20 6 -0.000000185 -0.000000928 -0.000000509 21 6 -0.000000994 -0.000001387 -0.000000722 22 6 -0.000001033 -0.000000766 -0.000000298 23 6 -0.000000186 0.000000405 0.000000393 24 6 0.000000636 0.000000920 0.000000546 25 6 0.000000639 0.000000233 -0.000000007 26 6 0.000000676 0.000000374 0.000000073 27 6 0.000001449 0.000001511 0.000000697 28 6 0.000001838 0.000001938 0.000000870 29 6 0.000001460 0.000001229 0.000000503 30 6 0.000000733 0.000000041 -0.000000156 31 6 0.000000307 -0.000000341 -0.000000366 32 1 -0.000003181 0.000003138 0.000002999 33 1 -0.000002248 0.000000944 0.000001195 34 1 0.000000544 0.000000477 0.000000227 35 1 0.000000457 -0.000002017 -0.000001531 36 1 -0.000000925 -0.000003530 -0.000002241 37 1 -0.000001654 -0.000002302 -0.000001205 38 1 -0.000001690 -0.000001136 -0.000000371 39 1 0.000001246 0.000001843 0.000000973 40 1 0.000001293 0.000000660 0.000000114 41 1 0.000001694 0.000002120 0.000001076 42 1 0.000001785 0.000001579 0.000000660 43 1 0.000000449 -0.000000566 -0.000000500 44 1 -0.000001902 -0.000001034 -0.000000240 45 1 -0.000001820 -0.000000744 -0.000000043 46 1 0.000002965 -0.000000325 -0.000000962 47 1 0.000002994 -0.000001886 -0.000002078 48 1 0.000002919 -0.000000796 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000019 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 51 DE= -5.14D-11 DEPred=-8.01D-12 R= 6.41D+00 Trust test= 6.41D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00322 0.00352 0.00392 0.00854 Eigenvalues --- 0.01004 0.01176 0.01427 0.01621 0.01649 Eigenvalues --- 0.01814 0.01888 0.02041 0.02065 0.02124 Eigenvalues --- 0.02126 0.02146 0.02170 0.02182 0.02189 Eigenvalues --- 0.02191 0.02199 0.02216 0.02218 0.02221 Eigenvalues --- 0.02235 0.02242 0.02256 0.02306 0.02472 Eigenvalues --- 0.02480 0.02508 0.02673 0.03276 0.04326 Eigenvalues --- 0.04619 0.04901 0.04951 0.05448 0.05530 Eigenvalues --- 0.05648 0.05876 0.05897 0.06207 0.07079 Eigenvalues --- 0.07409 0.08282 0.08700 0.09319 0.12593 Eigenvalues --- 0.14813 0.15268 0.15753 0.15907 0.15986 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16017 Eigenvalues --- 0.16032 0.16055 0.16223 0.16531 0.18420 Eigenvalues --- 0.19168 0.19911 0.21505 0.22013 0.22141 Eigenvalues --- 0.22778 0.22983 0.23291 0.23544 0.23850 Eigenvalues --- 0.24349 0.24630 0.24901 0.24963 0.24991 Eigenvalues --- 0.25021 0.25582 0.25588 0.25902 0.26703 Eigenvalues --- 0.26808 0.27560 0.29179 0.30543 0.30598 Eigenvalues --- 0.31156 0.33072 0.33735 0.34428 0.34490 Eigenvalues --- 0.34602 0.34638 0.34707 0.35004 0.35291 Eigenvalues --- 0.35361 0.35385 0.35430 0.35436 0.35467 Eigenvalues --- 0.35654 0.35941 0.35945 0.36195 0.36830 Eigenvalues --- 0.40533 0.41166 0.41299 0.42188 0.42403 Eigenvalues --- 0.42957 0.43805 0.45388 0.46117 0.46501 Eigenvalues --- 0.46538 0.46909 0.47015 0.47294 0.47704 Eigenvalues --- 0.47858 0.48042 0.48622 0.50420 0.50680 Eigenvalues --- 0.52188 0.52645 0.54043 0.55839 0.58996 Eigenvalues --- 0.64814 0.66767 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.19642522D-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= 2.62514318D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 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3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.491212D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996088 7.974786 6.693970 2 9 0 -2.038125 10.787591 2.824720 3 9 0 2.440938 9.512461 0.035162 4 8 0 1.047965 8.396766 4.481097 5 7 0 1.087953 11.138981 5.108307 6 7 0 2.083371 10.848625 5.971067 7 7 0 2.747619 12.428217 4.491599 8 7 0 -0.526358 7.362089 6.472250 9 7 0 3.815198 4.285631 11.925235 10 6 0 3.051669 11.648958 5.561522 11 6 0 1.503450 12.072346 4.231497 12 6 0 -0.148073 10.400035 5.135558 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387575 8.313196 4.362779 15 6 0 -1.368409 7.090122 3.438879 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201042 7.295002 8.054201 18 6 0 -0.886086 7.039119 7.760470 19 6 0 3.019303 4.756735 11.220324 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087290 6.431102 10.051185 22 6 0 0.859972 5.870669 10.893296 23 6 0 2.038730 5.334198 10.354924 24 6 0 2.256679 5.368021 8.970774 25 6 0 1.300307 5.927620 8.137036 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189585 9.340261 2.017445 28 6 0 1.330592 9.824672 0.724672 29 6 0 0.366467 10.621252 0.122431 30 6 0 -0.777357 10.936650 0.850037 31 6 0 -0.915589 10.450055 2.140772 32 1 0 4.011473 11.675313 6.058952 33 1 0 0.873592 12.455470 3.441219 34 1 0 0.878917 7.970452 5.343518 35 1 0 -2.246654 8.942989 4.115824 36 1 0 -2.738722 7.101010 8.971617 37 1 0 -0.983937 6.867191 10.480746 38 1 0 0.701005 5.852532 11.966628 39 1 0 3.171278 4.953760 8.558875 40 1 0 1.460938 5.950280 7.064519 41 1 0 1.965235 8.729721 2.462904 42 1 0 0.512647 10.983704 -0.889365 43 1 0 -1.563614 11.555352 0.430272 44 1 0 -0.969555 11.061136 4.855777 45 1 0 -0.295166 10.072931 6.166294 46 1 0 -0.483400 6.483234 3.642196 47 1 0 -2.259522 6.476109 3.593538 48 1 0 -1.340554 7.402897 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878592 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240705 4.790770 0.000000 5 N 5.404244 3.887237 5.496629 2.813314 0.000000 6 N 5.880684 5.185553 6.094928 3.050195 1.348895 7 N 7.594317 5.326677 5.334371 4.375104 2.190194 8 N 2.554237 5.227235 7.407094 2.741120 4.327962 9 N 9.347172 12.623639 13.060711 8.942830 10.043743 10 C 7.166404 5.842777 5.956363 3.969749 2.078860 11 C 6.565030 4.021489 5.004110 3.712096 1.346330 12 C 4.052366 3.010394 5.788333 2.423203 1.440328 13 C 4.016552 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901188 2.439844 3.830028 15 C 3.745342 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927355 4.236827 17 C 1.715935 6.290643 9.527334 4.953484 5.854226 18 C 2.542637 6.303957 8.767377 4.042035 5.266846 19 C 8.187103 11.508039 12.167961 7.909057 9.045437 20 C 3.981206 7.579402 9.442992 4.702163 5.955625 21 C 4.702655 8.660633 10.779955 6.014859 6.926570 22 C 6.077075 9.883168 11.561192 6.894404 7.827719 23 C 6.762003 10.152055 11.140787 6.697969 7.882035 24 C 6.290519 9.251544 9.851675 5.549008 7.041914 25 C 4.973161 7.936318 8.932664 4.418852 6.031300 26 C 5.250957 2.377754 3.626516 2.353828 2.971198 27 C 6.422949 3.628301 2.350528 2.641935 3.577590 28 C 7.600970 4.084809 1.343788 4.028588 4.582853 29 C 7.841919 3.621063 2.353818 4.940723 5.064341 30 C 6.917150 2.347579 3.612445 4.792433 4.653299 31 C 5.584536 1.357130 4.071725 3.680850 3.646240 32 H 7.950036 6.917076 6.590186 4.692642 3.120632 33 H 6.755097 3.411742 4.766455 4.193427 2.135012 34 H 4.103584 4.773861 5.744245 0.976776 3.184116 35 H 2.854103 2.261192 6.240963 3.359508 4.114245 36 H 2.453039 7.201810 10.606800 6.015210 6.773022 37 H 4.428904 8.665771 11.306522 6.516442 7.169660 38 H 6.780367 10.743935 12.600886 7.913703 8.667920 39 H 7.116240 9.698041 9.693752 5.743781 7.382657 40 H 4.909278 7.322494 7.941120 3.581886 5.557742 41 H 6.564037 4.515821 2.594784 2.241728 3.684062 42 H 8.880978 4.509914 2.595691 5.985037 6.027201 43 H 7.355701 2.558905 4.512865 5.762481 5.393346 44 H 4.124481 2.311247 6.104767 3.362980 2.074409 45 H 3.460583 3.835983 6.737297 2.730095 2.041769 46 H 4.225122 4.648970 5.544245 2.590450 5.127827 47 H 3.521539 4.385085 6.631425 3.926340 5.936539 48 H 4.645029 3.482838 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383811 6.348823 0.000000 9 N 9.029077 11.077021 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762090 0.000000 11 C 2.204519 1.319944 5.597108 11.187972 2.084516 12 C 2.424593 3.593499 3.340503 9.959577 3.461156 13 C 3.273220 4.333058 2.940467 9.943084 4.231073 14 C 4.589385 5.835223 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159803 10.332144 6.695199 16 C 4.677201 6.377216 1.303263 8.881318 5.934403 17 C 5.943390 7.970651 2.304699 7.761209 7.263701 18 C 5.150920 7.275418 1.375945 6.857772 6.449178 19 C 8.095788 10.207899 6.473313 1.162879 8.917725 20 C 5.511320 7.742273 2.454619 5.390909 6.720176 21 C 6.393250 8.655120 3.724016 4.831616 7.565458 22 C 7.106693 9.356622 4.867431 3.508648 8.162106 23 C 7.044792 9.230721 5.076138 2.592529 7.992430 24 C 6.250224 8.375584 4.238422 3.511323 7.190631 25 C 5.433314 7.592212 2.857606 4.834383 6.514157 26 C 3.988637 4.244572 4.400543 11.270058 4.569794 27 C 4.324944 4.252573 5.167486 11.428361 4.621463 28 C 5.398131 4.793344 6.522824 12.739971 5.448417 29 C 6.099672 5.293830 7.193017 13.832571 6.152252 30 C 5.866555 5.283105 6.667067 13.710859 6.112849 31 C 4.880961 4.781067 5.333736 12.494646 5.373829 32 H 2.099694 2.149602 6.274283 9.437119 1.081367 33 H 3.231972 2.148492 6.090118 12.139927 3.144864 34 H 3.182516 4.908104 1.902350 8.094359 4.277825 35 H 5.081583 6.101703 3.318344 10.928126 6.122462 36 H 6.804448 8.862824 3.348067 7.720368 8.114260 37 H 6.752585 8.984398 4.064769 5.637615 7.959282 38 H 7.925821 10.163874 5.828668 3.486415 8.952629 39 H 6.529144 8.519961 4.881246 3.491907 7.336491 40 H 5.057355 7.087957 2.508651 5.651563 6.104453 41 H 4.100112 4.290291 4.914602 10.616403 4.393599 42 H 7.039243 6.003039 8.269765 14.831891 6.964419 43 H 6.670860 5.986902 7.427305 14.625821 6.902125 44 H 3.257206 3.977300 4.061078 10.898558 4.124785 45 H 2.509433 4.196489 2.737832 9.140751 3.748455 46 H 5.573920 6.819369 2.963687 9.587291 6.547154 47 H 6.605472 7.829787 3.475025 10.541233 7.670728 48 H 6.033844 6.809996 4.161063 11.277634 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152576 4.730158 4.783380 3.914721 4.694300 18 C 6.595219 4.327885 4.230247 3.663205 4.348723 19 C 10.230331 8.882763 8.860127 8.893532 9.232962 20 C 7.284061 5.294500 5.230217 4.917838 5.467517 21 C 8.259713 6.318190 6.466221 6.131149 6.767435 22 C 9.124386 7.394786 7.527898 7.325643 7.875346 23 C 9.120610 7.595169 7.562612 7.517965 7.907183 24 C 8.244760 6.768521 6.539467 6.571778 6.834381 25 C 7.283691 5.577559 5.289787 5.211592 5.526856 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632797 3.691468 28 C 4.168901 4.687580 3.803897 4.786315 4.704178 29 C 4.503646 5.044316 4.345678 5.136569 5.145630 30 C 4.233929 4.364590 3.844057 4.426538 4.674102 31 C 3.585346 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508403 4.808386 5.814940 34 H 4.295598 2.645908 1.921543 2.493252 3.074590 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073348 5.684223 5.842372 4.953421 5.699918 37 H 8.504931 6.461478 6.755480 6.299474 7.055878 38 H 9.958025 8.250105 8.488255 8.260481 8.862088 39 H 8.496006 7.238722 6.887859 7.048132 7.168484 40 H 6.745925 5.109807 4.582080 4.582226 4.738113 41 H 3.809764 3.794614 2.720035 3.876127 3.841094 42 H 5.328232 6.089081 5.429933 6.190919 6.118174 43 H 4.911565 5.047596 4.693958 5.099723 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960957 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217204 6.712440 27 C 4.871202 7.219547 6.525795 10.442679 7.322251 28 C 6.131966 8.520191 7.885139 11.776860 8.707323 29 C 6.577224 8.976025 8.528787 12.829393 9.503761 30 C 5.863393 8.196857 7.934524 12.654993 9.048683 31 C 4.511670 6.824616 6.573915 11.416458 7.715002 32 H 6.717555 7.858975 6.955253 8.688550 7.011035 33 H 5.681829 7.573863 7.147674 11.152984 7.986325 34 H 2.438422 4.158146 3.134369 7.031790 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249190 9.674093 6.856980 42 H 7.645509 10.047786 9.609155 13.845686 10.576906 43 H 6.507028 8.756780 8.636389 13.551735 9.826343 44 H 3.372595 5.092174 4.961938 9.806320 6.069308 45 H 2.548819 3.861793 3.477729 8.049277 4.410259 46 H 2.756493 4.803650 4.175087 8.525124 5.056952 47 H 2.704896 4.535583 4.423418 9.433456 5.598574 48 H 3.435119 5.728401 5.400113 10.195729 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007543 8.961580 7.862373 6.660557 27 C 8.639132 9.535588 9.288872 8.078748 7.007694 28 C 10.025495 10.920464 10.649299 9.419001 8.374429 29 C 10.786261 11.782322 11.638441 10.462434 9.334674 30 C 10.268267 11.367149 11.386866 10.303465 9.083360 31 C 8.911380 10.036437 10.117919 9.085113 7.830568 32 H 7.761414 8.185154 7.909288 7.165190 6.686168 33 H 8.994885 9.944508 9.993466 9.095099 8.052677 34 H 5.046314 5.933757 5.780068 4.672030 3.486326 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190148 8.970356 8.591796 7.330644 6.363150 42 H 11.865149 12.848924 12.675957 11.480413 10.375948 43 H 10.999975 12.151718 12.254728 11.216857 9.963313 44 H 7.014833 8.169440 8.490478 7.730029 6.501685 45 H 5.329026 6.429455 6.741460 6.042615 4.859317 46 H 6.421430 7.399887 7.262379 6.094709 4.867638 47 H 6.813356 7.961423 8.092915 7.109050 5.797981 48 H 7.821819 8.914316 8.894381 7.769387 6.492921 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250323 7.045523 7.114163 33 H 3.003862 3.439696 3.809144 3.825688 3.427342 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098644 36 H 7.272079 8.294960 9.591129 10.017106 9.193431 37 H 8.274166 9.081175 10.453933 11.100057 10.457234 38 H 9.982901 10.554109 11.939676 12.772534 12.313100 39 H 8.090882 8.121502 9.406840 10.543292 10.526770 40 H 5.850888 6.085931 7.431121 8.438509 8.276089 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452595 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687994 4.792464 5.498565 5.264549 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208605 3.972331 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904157 4.871771 0.000000 35 H 2.818477 7.099683 4.746424 3.496034 0.000000 36 H 7.823066 8.658696 8.503197 5.196763 5.216680 37 H 9.077266 8.223408 9.177920 5.574811 6.812902 38 H 10.968046 8.931104 10.784766 6.955776 8.937267 39 H 9.386361 7.220445 9.367252 4.969292 8.062793 40 H 7.080899 6.347630 7.469322 2.716926 5.603334 41 H 3.370826 5.078894 4.003747 3.170886 4.529640 42 H 3.392104 7.810199 4.588064 6.932725 6.068787 43 H 2.137154 7.923258 3.976932 6.554193 4.568837 44 H 2.783448 5.160958 2.709673 3.634152 2.581677 45 H 4.090474 4.596335 3.803750 2.544768 3.047868 46 H 4.263417 7.280266 6.127758 2.638602 3.063296 47 H 4.439474 8.510897 6.752211 3.891695 2.521596 48 H 3.086875 7.768240 5.615351 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743708 10.009859 7.271401 5.399488 42 H 11.085382 12.184616 13.843445 11.519452 9.460385 43 H 9.704464 11.105265 13.066682 11.492363 9.196629 44 H 5.979356 7.016385 8.971317 8.255875 6.075087 45 H 4.761630 5.419010 7.242099 6.629222 4.570225 46 H 5.819867 6.867586 8.431890 6.314245 3.972000 47 H 5.435427 7.015247 8.902932 7.514366 5.115274 48 H 6.733474 8.114481 9.912035 8.024175 5.638485 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933765 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760914 4.392314 47 H 4.919926 6.935399 6.024056 4.927446 4.838894 48 H 3.562830 5.198341 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695317101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151547820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000279 -0.000003250 -0.000002188 2 9 -0.000000334 -0.000001551 -0.000000987 3 9 0.000002473 0.000003103 0.000001567 4 8 0.000000748 0.000000879 0.000000389 5 7 -0.000002047 0.000000685 0.000001148 6 7 -0.000002494 0.000001476 0.000001515 7 7 -0.000002798 0.000002391 0.000002390 8 7 0.000000452 -0.000001037 -0.000000756 9 7 -0.000000318 0.000001668 0.000001186 10 6 -0.000002863 0.000002390 0.000002423 11 6 -0.000002443 0.000001255 0.000001545 12 6 -0.000001378 -0.000000289 0.000000123 13 6 0.000000248 -0.000000112 -0.000000047 14 6 0.000000862 -0.000001316 -0.000001162 15 6 0.000002542 -0.000001055 -0.000001373 16 6 0.000000335 -0.000001707 -0.000001267 17 6 -0.000000580 -0.000002804 -0.000001844 18 6 -0.000000090 -0.000001581 -0.000001226 19 6 -0.000000125 0.000001046 0.000000932 20 6 -0.000000193 -0.000000914 -0.000000479 21 6 -0.000001010 -0.000001396 -0.000000751 22 6 -0.000001095 -0.000000703 -0.000000297 23 6 -0.000000257 0.000000429 0.000000367 24 6 0.000000639 0.000000901 0.000000476 25 6 0.000000613 0.000000276 -0.000000038 26 6 0.000000641 0.000000336 0.000000095 27 6 0.000001508 0.000001506 0.000000665 28 6 0.000001842 0.000001956 0.000000856 29 6 0.000001442 0.000001224 0.000000516 30 6 0.000000781 0.000000023 -0.000000176 31 6 0.000000233 -0.000000287 -0.000000355 32 1 -0.000003176 0.000003149 0.000003005 33 1 -0.000002256 0.000000953 0.000001175 34 1 0.000000538 0.000000500 0.000000230 35 1 0.000000456 -0.000001975 -0.000001534 36 1 -0.000000914 -0.000003522 -0.000002248 37 1 -0.000001637 -0.000002296 -0.000001210 38 1 -0.000001677 -0.000001131 -0.000000352 39 1 0.000001260 0.000001810 0.000000964 40 1 0.000001285 0.000000633 0.000000117 41 1 0.000001698 0.000002116 0.000001096 42 1 0.000001782 0.000001576 0.000000674 43 1 0.000000452 -0.000000573 -0.000000499 44 1 -0.000001908 -0.000001019 -0.000000256 45 1 -0.000001829 -0.000000743 -0.000000044 46 1 0.000002961 -0.000000324 -0.000000968 47 1 0.000002989 -0.000001893 -0.000002082 48 1 0.000002919 -0.000000801 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001490 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 0.000000028 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00315 0.00342 0.00396 0.00847 Eigenvalues --- 0.01014 0.01178 0.01432 0.01609 0.01649 Eigenvalues --- 0.01812 0.01888 0.02040 0.02065 0.02124 Eigenvalues --- 0.02126 0.02147 0.02170 0.02179 0.02190 Eigenvalues --- 0.02192 0.02200 0.02215 0.02218 0.02221 Eigenvalues --- 0.02237 0.02242 0.02262 0.02305 0.02473 Eigenvalues --- 0.02479 0.02508 0.02677 0.03281 0.04350 Eigenvalues --- 0.04593 0.04913 0.04971 0.05446 0.05535 Eigenvalues --- 0.05651 0.05864 0.05930 0.06220 0.07133 Eigenvalues --- 0.07411 0.08282 0.08636 0.09298 0.12594 Eigenvalues --- 0.14831 0.15217 0.15752 0.15910 0.15986 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16018 Eigenvalues --- 0.16034 0.16053 0.16212 0.16516 0.18485 Eigenvalues --- 0.19173 0.19875 0.21543 0.22001 0.22123 Eigenvalues --- 0.22810 0.22983 0.23299 0.23544 0.23838 Eigenvalues --- 0.24297 0.24634 0.24900 0.24962 0.24969 Eigenvalues --- 0.25017 0.25574 0.25594 0.25898 0.26642 Eigenvalues --- 0.26817 0.27439 0.29167 0.30497 0.30547 Eigenvalues --- 0.31142 0.33088 0.33736 0.34429 0.34494 Eigenvalues --- 0.34609 0.34633 0.34711 0.35005 0.35290 Eigenvalues --- 0.35361 0.35385 0.35430 0.35439 0.35467 Eigenvalues --- 0.35654 0.35942 0.35955 0.36200 0.36833 Eigenvalues --- 0.40409 0.41191 0.41326 0.42181 0.42420 Eigenvalues --- 0.42956 0.43801 0.45388 0.46102 0.46507 Eigenvalues --- 0.46555 0.46916 0.47017 0.47298 0.47699 Eigenvalues --- 0.47860 0.48057 0.48659 0.50455 0.50714 Eigenvalues --- 0.52061 0.52678 0.54032 0.55804 0.58992 Eigenvalues --- 0.64829 0.66793 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.27481027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63864600D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86221 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 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0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.033647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974802 6.693974 2 9 0 -2.038129 10.787582 2.824713 3 9 0 2.440946 9.512467 0.035168 4 8 0 1.047967 8.396773 4.481102 5 7 0 1.087943 11.138988 5.108310 6 7 0 2.083355 10.848640 5.971078 7 7 0 2.747607 12.428228 4.491607 8 7 0 -0.526357 7.362084 6.472247 9 7 0 3.815193 4.285607 11.925226 10 6 0 3.051653 11.648975 5.561537 11 6 0 1.503442 12.072350 4.231498 12 6 0 -0.148081 10.400038 5.135557 13 6 0 -0.088708 9.166192 4.191894 14 6 0 -1.387572 8.313193 4.362777 15 6 0 -1.368399 7.090117 3.438880 16 6 0 -1.515884 7.867164 5.790906 17 6 0 -2.201035 7.295019 8.054206 18 6 0 -0.886082 7.039124 7.760470 19 6 0 3.019300 4.756717 11.220316 20 6 0 0.115070 6.461041 8.663559 21 6 0 -0.087273 6.431127 10.051186 22 6 0 0.859987 5.870689 10.893295 23 6 0 2.038729 5.334187 10.354918 24 6 0 2.256664 5.367985 8.970765 25 6 0 1.300293 5.927590 8.137029 26 6 0 0.048404 9.649376 2.757046 27 6 0 1.189590 9.340265 2.017449 28 6 0 1.330597 9.824673 0.724675 29 6 0 0.366471 10.621248 0.122430 30 6 0 -0.777357 10.936643 0.850032 31 6 0 -0.915590 10.450049 2.140768 32 1 0 4.011453 11.675337 6.058973 33 1 0 0.873587 12.455468 3.441214 34 1 0 0.878916 7.970455 5.343521 35 1 0 -2.246653 8.942982 4.115818 36 1 0 -2.738712 7.101034 8.971625 37 1 0 -0.983907 6.867242 10.480750 38 1 0 0.701032 5.852572 11.966629 39 1 0 3.171250 4.953699 8.558862 40 1 0 1.460913 5.950231 7.064510 41 1 0 1.965242 8.729729 2.462911 42 1 0 0.512651 10.983699 -0.889366 43 1 0 -1.563616 11.555341 0.430265 44 1 0 -0.969565 11.061135 4.855772 45 1 0 -0.295177 10.072934 6.166292 46 1 0 -0.483387 6.483233 3.642201 47 1 0 -2.259509 6.476101 3.593538 48 1 0 -1.340541 7.402889 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404226 3.887239 5.496632 2.813313 0.000000 6 N 5.880663 5.185554 6.094937 3.050198 1.348895 7 N 7.594299 5.326680 5.334374 4.375101 2.190194 8 N 2.554237 5.227236 7.407092 2.741119 4.327966 9 N 9.347171 12.623644 13.060707 8.942830 10.043757 10 C 7.166384 5.842780 5.956373 3.969750 2.078860 11 C 6.565013 4.021492 5.004108 3.712091 1.346330 12 C 4.052350 3.010394 5.788333 2.423203 1.440328 13 C 4.016546 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901187 2.439844 3.830028 15 C 3.745352 3.807491 5.653683 2.938095 5.021351 16 C 1.737269 4.195222 7.175796 2.927355 4.236825 17 C 1.715935 6.290639 9.527330 4.953478 5.854210 18 C 2.542637 6.303955 8.767373 4.042031 5.266841 19 C 8.187102 11.508044 12.167957 7.909056 9.045449 20 C 3.981205 7.579403 9.442988 4.702160 5.955625 21 C 4.702656 8.660627 10.779942 6.014846 6.926551 22 C 6.077075 9.883164 11.561180 6.894393 7.827706 23 C 6.762002 10.152058 11.140783 6.697967 7.882044 24 C 6.290517 9.251554 9.851679 5.549017 7.041942 25 C 4.973160 7.936327 8.932669 4.418862 6.031327 26 C 5.250952 2.377754 3.626516 2.353828 2.971199 27 C 6.422946 3.628302 2.350528 2.641935 3.577592 28 C 7.600968 4.084810 1.343788 4.028588 4.582855 29 C 7.841915 3.621063 2.353818 4.940723 5.064344 30 C 6.917146 2.347579 3.612445 4.792433 4.653302 31 C 5.584531 1.357130 4.071725 3.680850 3.646242 32 H 7.950014 6.917080 6.590199 4.692644 3.120632 33 H 6.755083 3.411745 4.766447 4.193420 2.135012 34 H 4.103578 4.773861 5.744244 0.976776 3.184120 35 H 2.854103 2.261191 6.240962 3.359509 4.114245 36 H 2.453040 7.201805 10.606796 6.015204 6.773003 37 H 4.428905 8.665757 11.306502 6.516422 7.169622 38 H 6.780368 10.743927 12.600869 7.913687 8.667897 39 H 7.116238 9.698056 9.693764 5.743799 7.382702 40 H 4.909275 7.322509 7.941135 3.581911 5.557789 41 H 6.564034 4.515821 2.594784 2.241729 3.684063 42 H 8.880975 4.509914 2.595691 5.985037 6.027205 43 H 7.355697 2.558905 4.512865 5.762481 5.393349 44 H 4.124465 2.311247 6.104767 3.362980 2.074409 45 H 3.460562 3.835982 6.737297 2.730095 2.041768 46 H 4.225131 4.648971 5.544246 2.590451 5.127827 47 H 3.521555 4.385085 6.631424 3.926341 5.936538 48 H 4.645038 3.482839 4.929888 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383815 6.348825 0.000000 9 N 9.029094 11.077035 7.618972 0.000000 10 C 1.321310 1.358097 5.657648 9.762106 0.000000 11 C 2.204519 1.319944 5.597110 11.187985 2.084516 12 C 2.424592 3.593499 3.340508 9.959589 3.461156 13 C 3.273222 4.333057 2.940468 9.943086 4.231075 14 C 4.589386 5.835222 2.469041 10.024013 5.680774 15 C 5.696765 6.822402 3.159797 10.332133 6.695201 16 C 4.677198 6.377212 1.303263 8.881318 5.934399 17 C 5.943370 7.970634 2.304699 7.761208 7.263681 18 C 5.150912 7.275411 1.375945 6.857772 6.449170 19 C 8.095803 10.207910 6.473313 1.162879 8.917738 20 C 5.511318 7.742271 2.454619 5.390908 6.720173 21 C 6.393225 8.655096 3.724014 4.831617 7.565431 22 C 7.106676 9.356604 4.867430 3.508648 8.162085 23 C 7.044803 9.230728 5.076137 2.592529 7.992439 24 C 6.250260 8.375615 4.238423 3.511323 7.190667 25 C 5.433348 7.592240 2.857608 4.834383 6.514190 26 C 3.988641 4.244574 4.400542 11.270059 4.569799 27 C 4.324951 4.252575 5.167485 11.428360 4.621470 28 C 5.398139 4.793349 6.522822 12.739969 5.448426 29 C 6.099679 5.293835 7.193015 13.832571 6.152261 30 C 5.866561 5.283111 6.667066 13.710861 6.112856 31 C 4.880965 4.781071 5.333736 12.494649 5.373834 32 H 2.099694 2.149602 6.274286 9.437136 1.081367 33 H 3.231972 2.148492 6.090120 12.139939 3.144864 34 H 3.182523 4.908106 1.902348 8.094360 4.277830 35 H 5.081584 6.101704 3.318345 10.928127 6.122463 36 H 6.804423 8.862802 3.348067 7.720366 8.114234 37 H 6.752537 8.984352 4.064765 5.637615 7.959232 38 H 7.925790 10.163842 5.828666 3.486415 8.952593 39 H 6.529202 8.520013 4.881248 3.491906 7.336551 40 H 5.057414 7.088007 2.508654 5.651563 6.104512 41 H 4.100119 4.290291 4.914600 10.616400 4.393605 42 H 7.039251 6.003046 8.269763 14.831891 6.964429 43 H 6.670865 5.986909 7.427305 14.625824 6.902132 44 H 3.257205 3.977301 4.061084 10.898571 4.124785 45 H 2.509431 4.196489 2.737838 9.140766 3.748454 46 H 5.573923 6.819368 2.963678 9.587276 6.547156 47 H 6.605473 7.829787 3.475018 10.541219 7.670730 48 H 6.033847 6.809997 4.161057 11.277622 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805029 3.914520 2.552396 1.532928 0.000000 16 C 5.406632 2.952256 2.506222 1.501652 2.481448 17 C 7.152562 4.730146 4.783374 3.914722 4.694305 18 C 6.595213 4.327882 4.230244 3.663204 4.348721 19 C 10.230342 8.882774 8.860130 8.893530 9.232952 20 C 7.284060 5.294502 5.230216 4.917837 5.467512 21 C 8.259694 6.318177 6.466211 6.131145 6.767433 22 C 9.124372 7.394779 7.527890 7.325640 7.875342 23 C 9.120617 7.595178 7.562613 7.517963 7.907174 24 C 8.244787 6.768544 6.539477 6.571778 6.834368 25 C 7.283716 5.577582 5.289798 5.211593 5.526843 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530553 3.554586 2.528351 3.632796 3.691468 28 C 4.168901 4.687581 3.803897 4.786315 4.704178 29 C 4.503647 5.044317 4.345678 5.136568 5.145629 30 C 4.233932 4.364591 3.844057 4.426537 4.674102 31 C 3.585348 3.091978 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156851 6.582596 7.538696 33 H 1.080761 2.852962 3.508399 4.808384 5.814937 34 H 4.295599 2.645911 1.921543 2.493250 3.074585 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073330 5.684208 5.842365 4.953422 5.699926 37 H 8.504893 6.461450 6.755461 6.299469 7.055880 38 H 9.958000 8.250091 8.488243 8.260478 8.862086 39 H 8.496050 7.238756 6.887876 7.048134 7.168467 40 H 6.745969 5.109844 4.582101 4.582228 4.738094 41 H 3.809760 3.794614 2.720035 3.876127 3.841094 42 H 5.328234 6.089082 5.429933 6.190918 6.118173 43 H 4.911569 5.047597 4.693958 5.099722 5.387773 44 H 2.743727 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182443 2.746394 4.181839 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217205 6.712438 27 C 4.871201 7.219543 6.525792 10.442678 7.322248 28 C 6.131966 8.520188 7.885136 11.776858 8.707320 29 C 6.577223 8.976021 8.528784 12.829392 9.503758 30 C 5.863392 8.196853 7.934521 12.654994 9.048682 31 C 4.511669 6.824612 6.573913 11.416461 7.715001 32 H 6.717551 7.858953 6.955244 8.688564 7.011031 33 H 5.681827 7.573851 7.147670 11.152994 7.986325 34 H 2.438419 4.158140 3.134364 7.031790 3.726184 35 H 2.120691 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748183 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892628 7.118907 6.249186 9.674090 6.856976 42 H 7.645508 10.047783 9.609152 13.845685 10.576904 43 H 6.507027 8.756776 8.636387 13.551738 9.826343 44 H 3.372594 5.092163 4.961936 9.806332 6.069311 45 H 2.548815 3.861777 3.477725 8.049290 4.410262 46 H 2.756492 4.803655 4.175083 8.525110 5.056944 47 H 2.704897 4.535593 4.423418 9.433443 5.598568 48 H 3.435119 5.728406 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973707 9.007535 8.961580 7.862381 6.660566 27 C 8.639120 9.535578 9.288870 8.078754 7.007701 28 C 10.025484 10.920453 10.649296 9.419007 8.374436 29 C 10.786250 11.782313 11.638440 10.462440 9.334680 30 C 10.268258 11.367142 11.386866 10.303473 9.083368 31 C 8.911372 10.036430 10.117920 9.085122 7.830576 32 H 7.761382 8.185130 7.909297 7.165230 6.686202 33 H 8.994868 9.944496 9.993473 9.095123 8.052698 34 H 5.046302 5.933748 5.780067 4.672039 3.486337 35 H 6.797127 8.063770 8.385361 7.525356 6.151712 36 H 2.940128 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190135 8.970344 8.591792 7.330650 6.363156 42 H 11.865138 12.848915 12.675955 11.480419 10.375954 43 H 10.999967 12.151712 12.254729 11.216865 9.963321 44 H 7.014823 8.169435 8.490487 7.730051 6.501707 45 H 5.329013 6.429449 6.741471 6.042641 4.859342 46 H 6.421426 7.399880 7.262365 6.094691 4.867621 47 H 6.813359 7.961422 8.092904 7.109031 5.797963 48 H 7.821816 8.914311 8.894371 7.769374 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541931 5.454301 6.250335 7.045534 7.114172 33 H 3.003857 3.439688 3.809137 3.825684 3.427341 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272074 8.294955 9.591125 10.017102 9.193427 37 H 8.274148 9.081156 10.453914 11.100039 10.457218 38 H 9.982889 10.554093 11.939660 12.772520 12.313088 39 H 8.090898 8.121517 9.406853 10.543306 10.526784 40 H 5.850906 6.085949 7.431137 8.438523 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887285 4.937917 4.012281 45 H 3.452594 4.467017 5.684714 6.104646 5.407506 46 H 3.330280 3.687995 4.792465 5.498565 5.264550 47 H 4.011965 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413222 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904163 4.871770 0.000000 35 H 2.818476 7.099684 4.746425 3.496033 0.000000 36 H 7.823061 8.658667 8.503183 5.196755 5.216681 37 H 9.077250 8.223351 9.177887 5.574792 6.812898 38 H 10.968036 8.931063 10.784744 6.955763 8.937265 39 H 9.386376 7.220513 9.367289 4.969309 8.062797 40 H 7.080915 6.347692 7.469359 2.716952 5.603337 41 H 3.370826 5.078903 4.003737 3.170885 4.529640 42 H 3.392104 7.810211 4.588061 6.932725 6.068786 43 H 2.137154 7.923266 3.976934 6.554193 4.568836 44 H 2.783449 5.160957 2.709677 3.634155 2.581678 45 H 4.090474 4.596333 3.803752 2.544772 3.047867 46 H 4.263418 7.280270 6.127753 2.638596 3.063296 47 H 4.439473 8.510899 6.752208 3.891689 2.521595 48 H 3.086875 7.768244 5.615347 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301513 4.961918 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480206 0.000000 41 H 8.194095 8.743688 10.009841 7.271416 5.399506 42 H 11.085378 12.184598 13.843431 11.519465 9.460399 43 H 9.704460 11.105250 13.066671 11.492377 9.196642 44 H 5.979342 7.016360 8.971305 8.255907 6.075120 45 H 4.761612 5.418980 7.242085 6.629259 4.570265 46 H 5.819874 6.867586 8.431885 6.314223 3.971976 47 H 5.435440 7.015258 8.902935 7.514340 5.115245 48 H 6.733481 8.114481 9.912031 8.024159 5.638469 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526082 6.463853 6.099975 4.760915 4.392313 47 H 4.919927 6.935398 6.024055 4.927447 4.838892 48 H 3.562830 5.198340 4.597862 4.426219 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696395687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152626282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 0.000008 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000218 -0.000003249 -0.000002223 2 9 -0.000000329 -0.000001526 -0.000001024 3 9 0.000002613 0.000003065 0.000001451 4 8 0.000000707 0.000000799 0.000000398 5 7 -0.000002127 0.000000977 0.000000880 6 7 -0.000002169 0.000001410 0.000001813 7 7 -0.000003002 0.000002403 0.000002339 8 7 0.000000258 -0.000000974 -0.000000769 9 7 -0.000000211 0.000001619 0.000001268 10 6 -0.000002881 0.000002267 0.000002422 11 6 -0.000002336 0.000001376 0.000001473 12 6 -0.000001687 -0.000000626 0.000000086 13 6 0.000000302 0.000000124 -0.000000301 14 6 0.000000760 -0.000001495 -0.000001011 15 6 0.000002588 -0.000000970 -0.000001340 16 6 0.000000408 -0.000001623 -0.000001455 17 6 -0.000000447 -0.000002854 -0.000001950 18 6 -0.000000110 -0.000001665 -0.000000834 19 6 -0.000000319 0.000001150 0.000000804 20 6 -0.000000065 -0.000000928 -0.000000833 21 6 -0.000001025 -0.000001397 -0.000000801 22 6 -0.000000915 -0.000000826 -0.000000195 23 6 -0.000000245 0.000000435 0.000000258 24 6 0.000000575 0.000000967 0.000000493 25 6 0.000000577 0.000000282 0.000000140 26 6 0.000000717 0.000000345 0.000000020 27 6 0.000001333 0.000001583 0.000000771 28 6 0.000001691 0.000001925 0.000001132 29 6 0.000001526 0.000001229 0.000000410 30 6 0.000000698 0.000000060 -0.000000108 31 6 0.000000454 -0.000000475 -0.000000198 32 1 -0.000003180 0.000003148 0.000002987 33 1 -0.000002192 0.000000891 0.000001297 34 1 0.000000606 0.000000534 0.000000215 35 1 0.000000487 -0.000001991 -0.000001501 36 1 -0.000000949 -0.000003530 -0.000002234 37 1 -0.000001719 -0.000002301 -0.000001152 38 1 -0.000001710 -0.000001135 -0.000000374 39 1 0.000001206 0.000001859 0.000000988 40 1 0.000001309 0.000000641 0.000000168 41 1 0.000001649 0.000002138 0.000001022 42 1 0.000001764 0.000001595 0.000000642 43 1 0.000000432 -0.000000542 -0.000000547 44 1 -0.000001849 -0.000001010 -0.000000234 45 1 -0.000001794 -0.000000643 -0.000000024 46 1 0.000002923 -0.000000317 -0.000000987 47 1 0.000002986 -0.000001910 -0.000002099 48 1 0.000002909 -0.000000831 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000049 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 DE= 5.59D-11 DEPred=-5.03D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00323 0.00352 0.00389 0.00857 Eigenvalues --- 0.01004 0.01171 0.01428 0.01628 0.01650 Eigenvalues --- 0.01814 0.01888 0.02042 0.02065 0.02123 Eigenvalues --- 0.02126 0.02145 0.02170 0.02183 0.02189 Eigenvalues --- 0.02191 0.02200 0.02216 0.02218 0.02221 Eigenvalues --- 0.02235 0.02242 0.02256 0.02308 0.02470 Eigenvalues --- 0.02480 0.02509 0.02676 0.03276 0.04327 Eigenvalues --- 0.04618 0.04898 0.04956 0.05449 0.05530 Eigenvalues --- 0.05648 0.05873 0.05900 0.06220 0.07045 Eigenvalues --- 0.07407 0.08283 0.08726 0.09340 0.12591 Eigenvalues --- 0.14827 0.15299 0.15754 0.15910 0.15987 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16033 0.16056 0.16227 0.16538 0.18391 Eigenvalues --- 0.19164 0.19905 0.21512 0.22017 0.22144 Eigenvalues --- 0.22766 0.22980 0.23294 0.23546 0.23837 Eigenvalues --- 0.24294 0.24640 0.24904 0.24965 0.25003 Eigenvalues --- 0.25030 0.25575 0.25611 0.25903 0.26690 Eigenvalues --- 0.26804 0.27623 0.29186 0.30545 0.30685 Eigenvalues --- 0.31157 0.33082 0.33759 0.34428 0.34491 Eigenvalues --- 0.34596 0.34641 0.34709 0.35003 0.35296 Eigenvalues --- 0.35362 0.35385 0.35429 0.35438 0.35463 Eigenvalues --- 0.35655 0.35937 0.35945 0.36208 0.36839 Eigenvalues --- 0.40594 0.41161 0.41247 0.42145 0.42406 Eigenvalues --- 0.42965 0.43888 0.45390 0.46139 0.46508 Eigenvalues --- 0.46536 0.46913 0.47015 0.47292 0.47701 Eigenvalues --- 0.47859 0.48033 0.48633 0.50336 0.50745 Eigenvalues --- 0.52252 0.52646 0.54107 0.55841 0.59008 Eigenvalues --- 0.64799 0.66770 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.80357284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62282250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-8.076365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996088 7.974785 6.693970 2 9 0 -2.038124 10.787592 2.824721 3 9 0 2.440937 9.512460 0.035162 4 8 0 1.047965 8.396764 4.481096 5 7 0 1.087955 11.138981 5.108305 6 7 0 2.083375 10.848624 5.971062 7 7 0 2.747618 12.428219 4.491594 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815198 4.285632 11.925237 10 6 0 3.051672 11.648958 5.561516 11 6 0 1.503449 12.072347 4.231495 12 6 0 -0.148071 10.400034 5.135558 13 6 0 -0.088707 9.166190 4.191894 14 6 0 -1.387575 8.313197 4.362780 15 6 0 -1.368411 7.090123 3.438880 16 6 0 -1.515885 7.867165 5.790908 17 6 0 -2.201043 7.295001 8.054201 18 6 0 -0.886087 7.039119 7.760471 19 6 0 3.019302 4.756735 11.220325 20 6 0 0.115066 6.461040 8.663562 21 6 0 -0.087293 6.431096 10.051186 22 6 0 0.859968 5.870664 10.893296 23 6 0 2.038730 5.334198 10.354925 24 6 0 2.256681 5.368027 8.970776 25 6 0 1.300309 5.927625 8.137038 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189585 9.340260 2.017445 28 6 0 1.330592 9.824671 0.724672 29 6 0 0.366467 10.621253 0.122431 30 6 0 -0.777357 10.936652 0.850038 31 6 0 -0.915588 10.450055 2.140773 32 1 0 4.011477 11.675314 6.058943 33 1 0 0.873588 12.455471 3.441219 34 1 0 0.878917 7.970451 5.343518 35 1 0 -2.246653 8.942991 4.115825 36 1 0 -2.738723 7.101007 8.971617 37 1 0 -0.983943 6.867181 10.480746 38 1 0 0.700999 5.852523 11.966628 39 1 0 3.171282 4.953770 8.558877 40 1 0 1.460942 5.950289 7.064521 41 1 0 1.965235 8.729719 2.462903 42 1 0 0.512647 10.983705 -0.889364 43 1 0 -1.563613 11.555354 0.430274 44 1 0 -0.969553 11.061135 4.855779 45 1 0 -0.295162 10.072930 6.166295 46 1 0 -0.483402 6.483234 3.642196 47 1 0 -2.259524 6.476111 3.593539 48 1 0 -1.340556 7.402897 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790770 0.000000 5 N 5.404247 3.887236 5.496628 2.813316 0.000000 6 N 5.880689 5.185551 6.094924 3.050196 1.348895 7 N 7.594320 5.326673 5.334369 4.375107 2.190194 8 N 2.554236 5.227234 7.407095 2.741121 4.327963 9 N 9.347172 12.623638 13.060713 8.942831 10.043744 10 C 7.166408 5.842774 5.956359 3.969750 2.078860 11 C 6.565031 4.021485 5.004109 3.712098 1.346330 12 C 4.052368 3.010394 5.788332 2.423203 1.440328 13 C 4.016553 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901188 2.439843 3.830028 15 C 3.745340 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195223 7.175797 2.927356 4.236828 17 C 1.715935 6.290644 9.527334 4.953485 5.854229 18 C 2.542637 6.303957 8.767377 4.042036 5.266849 19 C 8.187103 11.508039 12.167962 7.909058 9.045438 20 C 3.981206 7.579402 9.442993 4.702164 5.955627 21 C 4.702655 8.660634 10.779958 6.014862 6.926576 22 C 6.077075 9.883169 11.561195 6.894407 7.827724 23 C 6.762003 10.152055 11.140788 6.697970 7.882036 24 C 6.290519 9.251542 9.851674 5.549007 7.041911 25 C 4.973162 7.936316 8.932663 4.418850 6.031297 26 C 5.250957 2.377754 3.626516 2.353828 2.971197 27 C 6.422949 3.628301 2.350528 2.641934 3.577589 28 C 7.600971 4.084809 1.343788 4.028587 4.582851 29 C 7.841919 3.621063 2.353818 4.940723 5.064339 30 C 6.917150 2.347579 3.612445 4.792433 4.653297 31 C 5.584536 1.357130 4.071725 3.680850 3.646238 32 H 7.950041 6.917074 6.590180 4.692643 3.120632 33 H 6.755097 3.411738 4.766458 4.193430 2.135012 34 H 4.103585 4.773861 5.744245 0.976776 3.184117 35 H 2.854103 2.261192 6.240963 3.359508 4.114244 36 H 2.453039 7.201810 10.606800 6.015212 6.773026 37 H 4.428904 8.665774 11.306527 6.516447 7.169670 38 H 6.780367 10.743936 12.600890 7.913706 8.667928 39 H 7.116240 9.698038 9.693750 5.743778 7.382651 40 H 4.909279 7.322491 7.941118 3.581882 5.557736 41 H 6.564037 4.515820 2.594784 2.241728 3.684062 42 H 8.880979 4.509914 2.595691 5.985037 6.027199 43 H 7.355702 2.558905 4.512865 5.762481 5.393344 44 H 4.124481 2.311247 6.104768 3.362981 2.074409 45 H 3.460587 3.835984 6.737296 2.730095 2.041769 46 H 4.225120 4.648970 5.544246 2.590450 5.127828 47 H 3.521537 4.385085 6.631425 3.926340 5.936539 48 H 4.645028 3.482838 4.929889 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383813 6.348825 0.000000 9 N 9.029079 11.077025 7.618973 0.000000 10 C 1.321310 1.358097 5.657647 9.762095 0.000000 11 C 2.204519 1.319944 5.597109 11.187975 2.084516 12 C 2.424593 3.593499 3.340502 9.959576 3.461156 13 C 3.273220 4.333058 2.940467 9.943084 4.231073 14 C 4.589386 5.835222 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159804 10.332145 6.695199 16 C 4.677204 6.377217 1.303263 8.881318 5.934405 17 C 5.943395 7.970655 2.304699 7.761209 7.263707 18 C 5.150924 7.275422 1.375945 6.857772 6.449183 19 C 8.095791 10.207903 6.473313 1.162879 8.917730 20 C 5.511324 7.742278 2.454619 5.390909 6.720181 21 C 6.393259 8.655129 3.724016 4.831616 7.565469 22 C 7.106702 9.356631 4.867432 3.508648 8.162116 23 C 7.044795 9.230726 5.076138 2.592529 7.992435 24 C 6.250221 8.375584 4.238422 3.511323 7.190631 25 C 5.433312 7.592212 2.857606 4.834383 6.514157 26 C 3.988634 4.244571 4.400543 11.270058 4.569792 27 C 4.324941 4.252572 5.167487 11.428362 4.621460 28 C 5.398127 4.793342 6.522824 12.739972 5.448413 29 C 6.099668 5.293825 7.193017 13.832572 6.152247 30 C 5.866552 5.283101 6.667067 13.710859 6.112844 31 C 4.880958 4.781064 5.333736 12.494646 5.373826 32 H 2.099694 2.149602 6.274286 9.437125 1.081367 33 H 3.231973 2.148492 6.090118 12.139930 3.144864 34 H 3.182516 4.908106 1.902351 8.094360 4.277826 35 H 5.081584 6.101702 3.318344 10.928126 6.122461 36 H 6.804454 8.862829 3.348067 7.720369 8.114267 37 H 6.752598 8.984411 4.064770 5.637615 7.959297 38 H 7.925832 10.163886 5.828669 3.486415 8.952642 39 H 6.529137 8.519957 4.881245 3.491907 7.336486 40 H 5.057348 7.087952 2.508650 5.651563 6.104447 41 H 4.100109 4.290292 4.914602 10.616404 4.393598 42 H 7.039239 6.003035 8.269765 14.831892 6.964414 43 H 6.670857 5.986896 7.427305 14.625821 6.902120 44 H 3.257206 3.977300 4.061076 10.898556 4.124785 45 H 2.509433 4.196489 2.737831 9.140749 3.748455 46 H 5.573921 6.819370 2.963688 9.587293 6.547155 47 H 6.605472 7.829787 3.475026 10.541235 7.670729 48 H 6.033843 6.809996 4.161064 11.277635 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481447 17 C 7.152579 4.730159 4.783381 3.914721 4.694299 18 C 6.595221 4.327885 4.230247 3.663205 4.348723 19 C 10.230334 8.882762 8.860127 8.893532 9.232964 20 C 7.284064 5.294499 5.230217 4.917839 5.467518 21 C 8.259720 6.318193 6.466223 6.131150 6.767435 22 C 9.124393 7.394788 7.527900 7.325644 7.875347 23 C 9.120612 7.595168 7.562612 7.517965 7.907184 24 C 8.244759 6.768517 6.539465 6.571778 6.834383 25 C 7.283690 5.577555 5.289785 5.211592 5.526858 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632797 3.691468 28 C 4.168900 4.687579 3.803897 4.786315 4.704178 29 C 4.503643 5.044316 4.345678 5.136569 5.145630 30 C 4.233926 4.364590 3.844057 4.426538 4.674102 31 C 3.585343 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582596 7.538694 33 H 1.080761 2.852962 3.508403 4.808385 5.814940 34 H 4.295600 2.645907 1.921543 2.493253 3.074591 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073351 5.684224 5.842373 4.953421 5.699917 37 H 8.504941 6.461484 6.755484 6.299476 7.055878 38 H 9.958033 8.250109 8.488258 8.260482 8.862088 39 H 8.496002 7.238716 6.887856 7.048132 7.168486 40 H 6.745920 5.109800 4.582076 4.582225 4.738115 41 H 3.809766 3.794614 2.720035 3.876127 3.841094 42 H 5.328229 6.089081 5.429933 6.190919 6.118174 43 H 4.911561 5.047596 4.693958 5.099723 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960959 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720225 10.217204 6.712440 27 C 4.871202 7.219548 6.525796 10.442680 7.322251 28 C 6.131966 8.520192 7.885140 11.776861 8.707323 29 C 6.577224 8.976025 8.528788 12.829394 9.503761 30 C 5.863393 8.196857 7.934524 12.654993 9.048683 31 C 4.511670 6.824617 6.573915 11.416458 7.715002 32 H 6.717557 7.858982 6.955259 8.688556 7.011042 33 H 5.681829 7.573864 7.147675 11.152986 7.986327 34 H 2.438423 4.158147 3.134371 7.031791 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024656 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645509 10.047786 9.609155 13.845687 10.576907 43 H 6.507028 8.756780 8.636389 13.551736 9.826343 44 H 3.372594 5.092174 4.961937 9.806318 6.069306 45 H 2.548820 3.861796 3.477729 8.049275 4.410258 46 H 2.756492 4.803649 4.175087 8.525126 5.056953 47 H 2.704896 4.535582 4.423418 9.433458 5.598574 48 H 3.435119 5.728400 5.400113 10.195731 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961580 7.862371 6.660556 27 C 8.639135 9.535591 9.288873 8.078747 7.007693 28 C 10.025498 10.920466 10.649300 9.419000 8.374428 29 C 10.786263 11.782325 11.638442 10.462433 9.334673 30 C 10.268269 11.367151 11.386866 10.303464 9.083359 31 C 8.911382 10.036438 10.117919 9.085112 7.830566 32 H 7.761426 8.185166 7.909295 7.165190 6.686168 33 H 8.994890 9.944512 9.993468 9.095098 8.052675 34 H 5.046316 5.933760 5.780069 4.672028 3.486325 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190151 8.970359 8.591797 7.330643 6.363149 42 H 11.865151 12.848927 12.675958 11.480412 10.375948 43 H 10.999977 12.151720 12.254728 11.216856 9.963312 44 H 7.014834 8.169440 8.490476 7.730024 6.501681 45 H 5.329028 6.429457 6.741458 6.042610 4.859311 46 H 6.421431 7.399888 7.262380 6.094712 4.867641 47 H 6.813355 7.961423 8.092916 7.109053 5.797984 48 H 7.821819 8.914317 8.894382 7.769388 6.492923 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454288 6.250318 7.045517 7.114158 33 H 3.003863 3.439698 3.809146 3.825687 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098644 36 H 7.272080 8.294960 9.591129 10.017106 9.193431 37 H 8.274170 9.081179 10.453937 11.100061 10.457238 38 H 9.982904 10.554112 11.939679 12.772537 12.313102 39 H 8.090879 8.121500 9.406838 10.543290 10.526767 40 H 5.850885 6.085928 7.431118 8.438506 8.276086 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012281 45 H 3.452595 4.467016 5.684713 6.104645 5.407506 46 H 3.330279 3.687994 4.792465 5.498565 5.264550 47 H 4.011965 4.752239 5.686140 6.010542 5.442430 48 H 2.666319 3.208605 3.972332 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985633 4.160224 0.000000 34 H 4.430154 4.904159 4.871773 0.000000 35 H 2.818477 7.099683 4.746422 3.496034 0.000000 36 H 7.823066 8.658704 8.503198 5.196764 5.216680 37 H 9.077269 8.223424 9.177927 5.574815 6.812903 38 H 10.968049 8.931120 10.784772 6.955779 8.937268 39 H 9.386358 7.220440 9.367248 4.969290 8.062792 40 H 7.080896 6.347624 7.469317 2.716921 5.603333 41 H 3.370826 5.078891 4.003751 3.170886 4.529640 42 H 3.392104 7.810192 4.588064 6.932725 6.068787 43 H 2.137154 7.923253 3.976928 6.554193 4.568837 44 H 2.783449 5.160957 2.709672 3.634152 2.581676 45 H 4.090474 4.596335 3.803750 2.544767 3.047869 46 H 4.263417 7.280268 6.127759 2.638603 3.063296 47 H 4.439474 8.510898 6.752210 3.891695 2.521596 48 H 3.086875 7.768239 5.615350 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743713 10.009863 7.271399 5.399485 42 H 11.085382 12.184620 13.843448 11.519450 9.460382 43 H 9.704464 11.105268 13.066684 11.492360 9.196626 44 H 5.979356 7.016389 8.971319 8.255868 6.075080 45 H 4.761633 5.419016 7.242102 6.629215 4.570217 46 H 5.819866 6.867586 8.431891 6.314248 3.972004 47 H 5.435425 7.015245 8.902931 7.514370 5.115278 48 H 6.733473 8.114481 9.912035 8.024178 5.638487 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933767 4.492467 0.000000 45 H 4.541885 7.159916 6.058753 1.774487 0.000000 46 H 3.526081 6.463853 6.099975 4.760914 4.392315 47 H 4.919926 6.935399 6.024056 4.927445 4.838894 48 H 3.562830 5.198342 4.597862 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694972157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151202870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000003 -0.000009 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2087 282. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000264 -0.000003243 -0.000002206 2 9 -0.000000400 -0.000001521 -0.000000951 3 9 0.000002449 0.000003108 0.000001585 4 8 0.000000742 0.000000901 0.000000407 5 7 -0.000002140 0.000000609 0.000001091 6 7 -0.000002461 0.000001561 0.000001544 7 7 -0.000002815 0.000002395 0.000002370 8 7 0.000000490 -0.000001033 -0.000000808 9 7 -0.000000288 0.000001657 0.000001213 10 6 -0.000002822 0.000002344 0.000002436 11 6 -0.000002388 0.000001295 0.000001596 12 6 -0.000001383 -0.000000334 0.000000092 13 6 0.000000291 -0.000000069 0.000000004 14 6 0.000000854 -0.000001314 -0.000001125 15 6 0.000002527 -0.000001080 -0.000001379 16 6 0.000000276 -0.000001723 -0.000001245 17 6 -0.000000595 -0.000002809 -0.000001820 18 6 -0.000000136 -0.000001561 -0.000001241 19 6 -0.000000424 0.000001209 0.000000665 20 6 -0.000000200 -0.000000910 -0.000000504 21 6 -0.000000956 -0.000001427 -0.000000601 22 6 -0.000000887 -0.000000797 -0.000000372 23 6 -0.000000195 0.000000396 0.000000458 24 6 0.000000612 0.000000885 0.000000698 25 6 0.000000731 0.000000203 -0.000000021 26 6 0.000000626 0.000000327 0.000000147 27 6 0.000001524 0.000001502 0.000000645 28 6 0.000001846 0.000001972 0.000000797 29 6 0.000001436 0.000001222 0.000000537 30 6 0.000000784 0.000000028 -0.000000205 31 6 0.000000291 -0.000000297 -0.000000431 32 1 -0.000003168 0.000003155 0.000003008 33 1 -0.000002266 0.000000950 0.000001162 34 1 0.000000536 0.000000500 0.000000229 35 1 0.000000449 -0.000001986 -0.000001543 36 1 -0.000000916 -0.000003523 -0.000002241 37 1 -0.000001646 -0.000002268 -0.000001227 38 1 -0.000001690 -0.000001103 -0.000000429 39 1 0.000001210 0.000001823 0.000000959 40 1 0.000001266 0.000000636 0.000000087 41 1 0.000001717 0.000002111 0.000001102 42 1 0.000001782 0.000001568 0.000000693 43 1 0.000000457 -0.000000583 -0.000000488 44 1 -0.000001907 -0.000001016 -0.000000260 45 1 -0.000001827 -0.000000757 -0.000000063 46 1 0.000002965 -0.000000322 -0.000000966 47 1 0.000002994 -0.000001889 -0.000002081 48 1 0.000002921 -0.000000795 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000048 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 54 DE= -1.36D-11 DEPred=-8.08D-12 R= 1.69D+00 Trust test= 1.69D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00265 0.00310 0.00338 0.00401 0.00844 Eigenvalues --- 0.01019 0.01182 0.01439 0.01600 0.01649 Eigenvalues --- 0.01811 0.01888 0.02039 0.02065 0.02124 Eigenvalues --- 0.02125 0.02150 0.02170 0.02177 0.02191 Eigenvalues --- 0.02193 0.02200 0.02215 0.02218 0.02222 Eigenvalues --- 0.02239 0.02242 0.02270 0.02305 0.02475 Eigenvalues --- 0.02479 0.02508 0.02678 0.03282 0.04362 Eigenvalues --- 0.04582 0.04919 0.04977 0.05443 0.05536 Eigenvalues --- 0.05653 0.05852 0.05941 0.06217 0.07185 Eigenvalues --- 0.07411 0.08279 0.08629 0.09312 0.12590 Eigenvalues --- 0.14829 0.15187 0.15763 0.15910 0.15985 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16018 Eigenvalues --- 0.16033 0.16052 0.16211 0.16520 0.18469 Eigenvalues --- 0.19181 0.19846 0.21582 0.22002 0.22114 Eigenvalues --- 0.22856 0.22991 0.23307 0.23546 0.23843 Eigenvalues --- 0.24258 0.24626 0.24909 0.24967 0.24983 Eigenvalues --- 0.25023 0.25581 0.25604 0.25900 0.26611 Eigenvalues --- 0.26837 0.27418 0.29161 0.30519 0.30552 Eigenvalues --- 0.31140 0.33071 0.33762 0.34427 0.34495 Eigenvalues --- 0.34614 0.34623 0.34711 0.35006 0.35297 Eigenvalues --- 0.35361 0.35386 0.35431 0.35438 0.35466 Eigenvalues --- 0.35656 0.35941 0.35951 0.36206 0.36837 Eigenvalues --- 0.40175 0.41140 0.41352 0.42223 0.42450 Eigenvalues --- 0.42975 0.43833 0.45391 0.46230 0.46486 Eigenvalues --- 0.46547 0.46917 0.47023 0.47299 0.47719 Eigenvalues --- 0.47868 0.48057 0.48702 0.50451 0.50730 Eigenvalues --- 0.52031 0.52663 0.54084 0.55803 0.59004 Eigenvalues --- 0.64816 0.66787 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.15348932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64758471D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00002 0.00002 1.24105 D6 -0.87300 0.00000 0.00000 0.00002 0.00002 -0.87299 D7 -2.97822 0.00000 0.00000 0.00002 0.00002 -2.97820 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D11 3.13451 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-0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.826751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996077 7.974811 6.693977 2 9 0 -2.038129 10.787579 2.824710 3 9 0 2.440950 9.512466 0.035171 4 8 0 1.047969 8.396779 4.481106 5 7 0 1.087935 11.138994 5.108313 6 7 0 2.083344 10.848654 5.971087 7 7 0 2.747598 12.428237 4.491613 8 7 0 -0.526356 7.362081 6.472245 9 7 0 3.815189 4.285591 11.925218 10 6 0 3.051641 11.648991 5.561548 11 6 0 1.503435 12.072354 4.231499 12 6 0 -0.148086 10.400040 5.135557 13 6 0 -0.088707 9.166194 4.191895 14 6 0 -1.387570 8.313192 4.362776 15 6 0 -1.368391 7.090114 3.438880 16 6 0 -1.515882 7.867164 5.790905 17 6 0 -2.201030 7.295029 8.054209 18 6 0 -0.886079 7.039127 7.760469 19 6 0 3.019297 4.756703 11.220309 20 6 0 0.115072 6.461040 8.663557 21 6 0 -0.087260 6.431146 10.051186 22 6 0 0.859998 5.870704 10.893294 23 6 0 2.038728 5.334178 10.354913 24 6 0 2.256653 5.367958 8.970759 25 6 0 1.300284 5.927567 8.137024 26 6 0 0.048406 9.649377 2.757047 27 6 0 1.189593 9.340266 2.017451 28 6 0 1.330600 9.824672 0.724676 29 6 0 0.366472 10.621244 0.122429 30 6 0 -0.777356 10.936638 0.850029 31 6 0 -0.915589 10.450047 2.140766 32 1 0 4.011438 11.675358 6.058989 33 1 0 0.873583 12.455466 3.441210 34 1 0 0.878916 7.970456 5.343522 35 1 0 -2.246652 8.942977 4.115814 36 1 0 -2.738704 7.101048 8.971630 37 1 0 -0.983884 6.867280 10.480751 38 1 0 0.701052 5.852602 11.966630 39 1 0 3.171230 4.953654 8.558854 40 1 0 1.460895 5.950195 7.064503 41 1 0 1.965246 8.729733 2.462915 42 1 0 0.512654 10.983693 -0.889368 43 1 0 -1.563616 11.555333 0.430261 44 1 0 -0.969572 11.061135 4.855771 45 1 0 -0.295183 10.072935 6.166292 46 1 0 -0.483378 6.483233 3.642204 47 1 0 -2.259500 6.476097 3.593537 48 1 0 -1.340531 7.402885 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878582 0.000000 3 F 8.733003 5.428590 0.000000 4 O 4.629164 4.240705 4.790772 0.000000 5 N 5.404215 3.887237 5.496636 2.813312 0.000000 6 N 5.880651 5.185553 6.094947 3.050202 1.348895 7 N 7.594288 5.326679 5.334381 4.375100 2.190194 8 N 2.554237 5.227237 7.407089 2.741118 4.327969 9 N 9.347169 12.623646 13.060704 8.942829 10.043767 10 C 7.166372 5.842779 5.956385 3.969752 2.078860 11 C 6.565003 4.021490 5.004111 3.712089 1.346330 12 C 4.052340 3.010393 5.788336 2.423202 1.440327 13 C 4.016541 2.880683 4.878260 1.402738 2.473105 14 C 2.852419 2.985208 5.901185 2.439844 3.830027 15 C 3.745358 3.807493 5.653680 2.938095 5.021352 16 C 1.737269 4.195222 7.175794 2.927354 4.236823 17 C 1.715935 6.290636 9.527327 4.953474 5.854200 18 C 2.542637 6.303954 8.767369 4.042027 5.266838 19 C 8.187101 11.508045 12.167953 7.909054 9.045457 20 C 3.981205 7.579403 9.442984 4.702157 5.955625 21 C 4.702656 8.660622 10.779932 6.014836 6.926537 22 C 6.077075 9.883160 11.561171 6.894385 7.827697 23 C 6.762001 10.152060 11.140779 6.697965 7.882050 24 C 6.290516 9.251560 9.851682 5.549023 7.041964 25 C 4.973159 7.936334 8.932672 4.418869 6.031347 26 C 5.250949 2.377754 3.626516 2.353828 2.971200 27 C 6.422943 3.628302 2.350528 2.641936 3.577595 28 C 7.600965 4.084810 1.343788 4.028589 4.582860 29 C 7.841913 3.621063 2.353818 4.940724 5.064347 30 C 6.917143 2.347579 3.612445 4.792433 4.653304 31 C 5.584528 1.357131 4.071724 3.680850 3.646243 32 H 7.950002 6.917079 6.590214 4.692648 3.120632 33 H 6.755074 3.411743 4.766444 4.193415 2.135012 34 H 4.103573 4.773862 5.744244 0.976776 3.184124 35 H 2.854103 2.261192 6.240960 3.359509 4.114245 36 H 2.453041 7.201802 10.606793 6.015199 6.772990 37 H 4.428906 8.665746 11.306487 6.516405 7.169594 38 H 6.780369 10.743920 12.600855 7.913675 8.667879 39 H 7.116237 9.698067 9.693773 5.743811 7.382735 40 H 4.909273 7.322520 7.941145 3.581930 5.557825 41 H 6.564032 4.515821 2.594784 2.241730 3.684066 42 H 8.880973 4.509914 2.595690 5.985038 6.027209 43 H 7.355693 2.558905 4.512865 5.762481 5.393351 44 H 4.124454 2.311246 6.104770 3.362980 2.074409 45 H 3.460550 3.835981 6.737299 2.730093 2.041768 46 H 4.225136 4.648973 5.544244 2.590452 5.127828 47 H 3.521565 4.385086 6.631421 3.926341 5.936538 48 H 4.645044 3.482842 4.929883 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348828 0.000000 9 N 9.029106 11.077046 7.618971 0.000000 10 C 1.321310 1.358097 5.657652 9.762119 0.000000 11 C 2.204519 1.319944 5.597112 11.187994 2.084516 12 C 2.424592 3.593499 3.340511 9.959596 3.461156 13 C 3.273225 4.333057 2.940468 9.943087 4.231077 14 C 4.589387 5.835222 2.469040 10.024011 5.680775 15 C 5.696768 6.822402 3.159793 10.332124 6.695204 16 C 4.677198 6.377211 1.303263 8.881316 5.934399 17 C 5.943358 7.970623 2.304699 7.761206 7.263669 18 C 5.150909 7.275407 1.375945 6.857770 6.449166 19 C 8.095813 10.207919 6.473311 1.162879 8.917749 20 C 5.511319 7.742271 2.454619 5.390907 6.720174 21 C 6.393208 8.655078 3.724013 4.831616 7.565412 22 C 7.106664 9.356591 4.867428 3.508647 8.162072 23 C 7.044811 9.230735 5.076137 2.592529 7.992447 24 C 6.250288 8.375639 4.238424 3.511322 7.190696 25 C 5.433374 7.592263 2.857609 4.834382 6.514217 26 C 3.988645 4.244575 4.400542 11.270059 4.569803 27 C 4.324959 4.252578 5.167483 11.428358 4.621478 28 C 5.398147 4.793354 6.522820 12.739967 5.448435 29 C 6.099686 5.293841 7.193014 13.832570 6.152269 30 C 5.866565 5.283115 6.667066 13.710861 6.112861 31 C 4.880968 4.781072 5.333736 12.494650 5.373837 32 H 2.099694 2.149602 6.274290 9.437151 1.081367 33 H 3.231972 2.148492 6.090120 12.139947 3.144864 34 H 3.182532 4.908110 1.902346 8.094359 4.277837 35 H 5.081585 6.101704 3.318345 10.928127 6.122464 36 H 6.804407 8.862788 3.348067 7.720362 8.114219 37 H 6.752503 8.984319 4.064762 5.637615 7.959195 38 H 7.925768 10.163819 5.828664 3.486415 8.952568 39 H 6.529245 8.520053 4.881249 3.491906 7.336598 40 H 5.057460 7.088046 2.508657 5.651563 6.104557 41 H 4.100128 4.290294 4.914598 10.616397 4.393614 42 H 7.039258 6.003052 8.269761 14.831889 6.964438 43 H 6.670867 5.986911 7.427304 14.625825 6.902135 44 H 3.257203 3.977302 4.061086 10.898578 4.124784 45 H 2.509429 4.196488 2.737841 9.140773 3.748452 46 H 5.573927 6.819368 2.963672 9.587264 6.547160 47 H 6.605475 7.829786 3.475013 10.541209 7.670732 48 H 6.033851 6.809998 4.161053 11.277613 6.882421 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313948 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805027 3.914520 2.552397 1.532929 0.000000 16 C 5.406630 2.952255 2.506221 1.501652 2.481448 17 C 7.152552 4.730138 4.783370 3.914722 4.694309 18 C 6.595210 4.327879 4.230241 3.663203 4.348719 19 C 10.230349 8.882780 8.860130 8.893528 9.232944 20 C 7.284060 5.294503 5.230214 4.917836 5.467508 21 C 8.259679 6.318167 6.466203 6.131143 6.767432 22 C 9.124362 7.394772 7.527884 7.325638 7.875339 23 C 9.120623 7.595183 7.562613 7.517962 7.907167 24 C 8.244808 6.768560 6.539484 6.571778 6.834358 25 C 7.283735 5.577598 5.289805 5.211594 5.526834 26 C 3.187779 2.501882 1.520216 2.534913 3.003670 27 C 3.530554 3.554587 2.528351 3.632795 3.691466 28 C 4.168903 4.687583 3.803898 4.786313 4.704175 29 C 4.503650 5.044319 4.345678 5.136566 5.145627 30 C 4.233934 4.364592 3.844057 4.426536 4.674101 31 C 3.585348 3.091978 2.557174 3.118692 3.630327 32 H 3.128483 4.447562 5.156854 6.582598 7.538700 33 H 1.080761 2.852962 3.508396 4.808382 5.814934 34 H 4.295601 2.645915 1.921544 2.493249 3.074581 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073319 5.684199 5.842361 4.953423 5.699930 37 H 8.504864 6.461429 6.755447 6.299464 7.055881 38 H 9.957981 8.250078 8.488234 8.260474 8.862085 39 H 8.496083 7.238780 6.887888 7.048135 7.168455 40 H 6.746003 5.109870 4.582116 4.582230 4.738081 41 H 3.809760 3.794616 2.720036 3.876125 3.841092 42 H 5.328237 6.089084 5.429933 6.190916 6.118171 43 H 4.911570 5.047597 4.693957 5.099721 5.387772 44 H 2.743728 1.090947 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746394 4.181839 46 H 5.960954 4.205224 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612042 5.694902 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717319 3.033519 2.501027 3.717701 1.402621 22 C 5.972020 4.411235 3.772080 2.451633 2.423868 23 C 6.315175 5.207084 4.265265 1.429651 2.798385 24 C 5.530779 4.942125 3.759571 2.452699 2.423958 25 C 4.146938 3.759788 2.481439 3.719217 1.402341 26 C 3.850660 6.217945 5.720219 10.217204 6.712436 27 C 4.871200 7.219540 6.525789 10.442675 7.322245 28 C 6.131964 8.520185 7.885133 11.776855 8.707317 29 C 6.577222 8.976019 8.528782 12.829391 9.503756 30 C 5.863391 8.196851 7.934519 12.654994 9.048681 31 C 4.511668 6.824610 6.573911 11.416461 7.715001 32 H 6.717551 7.858941 6.955239 8.688576 7.011031 33 H 5.681825 7.573844 7.147667 11.153000 7.986325 34 H 2.438417 4.158135 3.134360 7.031789 3.726181 35 H 2.120691 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611133 2.940843 37 H 4.824671 2.748185 2.727459 4.585513 2.162158 38 H 6.863879 5.080326 4.649582 2.670626 3.409378 39 H 6.174066 5.881996 4.631238 2.673054 3.409293 40 H 3.762715 4.024648 2.679259 4.596060 2.151553 41 H 4.892627 7.118904 6.249183 9.674086 6.856973 42 H 7.645506 10.047780 9.609149 13.845683 10.576901 43 H 6.507026 8.756773 8.636385 13.551738 9.826341 44 H 3.372593 5.092155 4.961934 9.806338 6.069312 45 H 2.548814 3.861767 3.477722 8.049297 4.410263 46 H 2.756492 4.803657 4.175080 8.525099 5.056938 47 H 2.704896 4.535599 4.423417 9.433433 5.598565 48 H 3.435119 5.728409 5.400110 10.195710 6.506955 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386693 0.000000 26 C 7.973700 9.007528 8.961579 7.862386 6.660572 27 C 8.639111 9.535569 9.288867 8.078759 7.007706 28 C 10.025475 10.920445 10.649294 9.419011 8.374440 29 C 10.786242 11.782306 11.638438 10.462445 9.334685 30 C 10.268251 11.367136 11.386866 10.303478 9.083373 31 C 8.911365 10.036425 10.117920 9.085128 7.830582 32 H 7.761361 8.185114 7.909306 7.165262 6.686231 33 H 8.994856 9.944487 9.993478 9.095140 8.052714 34 H 5.046293 5.933741 5.780066 4.672045 3.486344 35 H 6.797125 8.063769 8.385361 7.525358 6.151713 36 H 2.940130 4.261126 5.278178 5.287456 4.288013 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190125 8.970335 8.591789 7.330654 6.363161 42 H 11.865130 12.848908 12.675953 11.480423 10.375959 43 H 10.999961 12.151707 12.254729 11.216870 9.963326 44 H 7.014813 8.169429 8.490492 7.730065 6.501721 45 H 5.329002 6.429443 6.741476 6.042657 4.859359 46 H 6.421423 7.399875 7.262356 6.094678 4.867609 47 H 6.813361 7.961421 8.092896 7.109017 5.797950 48 H 7.821814 8.914307 8.894364 7.769365 6.492901 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541935 5.454310 6.250346 7.045544 7.114178 33 H 3.003853 3.439684 3.809134 3.825682 3.427340 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045831 5.007389 5.058866 4.098642 36 H 7.272071 8.294952 9.591122 10.017099 9.193424 37 H 8.274134 9.081141 10.453900 11.100025 10.457205 38 H 9.982878 10.554082 11.939648 12.772509 12.313079 39 H 8.090908 8.121527 9.406863 10.543316 10.526794 40 H 5.850918 6.085961 7.431148 8.438534 8.276114 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959728 4.887288 4.937920 4.012283 45 H 3.452595 4.467018 5.684716 6.104647 5.407506 46 H 3.330280 3.687994 4.792464 5.498564 5.264550 47 H 4.011964 4.752237 5.686136 6.010539 5.442427 48 H 2.666319 3.208602 3.972327 4.292069 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413225 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904171 4.871770 0.000000 35 H 2.818475 7.099685 4.746424 3.496032 0.000000 36 H 7.823059 8.658650 8.503174 5.196750 5.216682 37 H 9.077237 8.223311 9.177862 5.574778 6.812894 38 H 10.968027 8.931034 10.784728 6.955752 8.937264 39 H 9.386387 7.220566 9.367317 4.969321 8.062800 40 H 7.080927 6.347742 7.469387 2.716970 5.603340 41 H 3.370826 5.078914 4.003733 3.170885 4.529639 42 H 3.392104 7.810222 4.588060 6.932725 6.068784 43 H 2.137154 7.923271 3.976933 6.554193 4.568835 44 H 2.783450 5.160956 2.709680 3.634158 2.581678 45 H 4.090474 4.596331 3.803753 2.544774 3.047868 46 H 4.263418 7.280274 6.127750 2.638591 3.063296 47 H 4.439473 8.510902 6.752205 3.891685 2.521595 48 H 3.086875 7.768249 5.615344 3.736388 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326261 0.000000 38 H 4.728696 2.465038 0.000000 39 H 6.301508 4.961918 4.303815 0.000000 40 H 4.753760 4.299854 4.961626 2.480206 0.000000 41 H 8.194092 8.743672 10.009829 7.271426 5.399520 42 H 11.085376 12.184585 13.843420 11.519474 9.460408 43 H 9.704457 11.105238 13.066663 11.492387 9.196652 44 H 5.979332 7.016340 8.971293 8.255929 6.075143 45 H 4.761600 5.418957 7.242072 6.629284 4.570293 46 H 5.819877 6.867585 8.431882 6.314207 3.971959 47 H 5.435448 7.015265 8.902938 7.514322 5.115224 48 H 6.733485 8.114480 9.912029 8.024148 5.638458 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956669 2.525686 0.000000 44 H 4.446836 5.933769 4.492468 0.000000 45 H 4.541886 7.159918 6.058753 1.774487 0.000000 46 H 3.526081 6.463851 6.099976 4.760916 4.392312 47 H 4.919925 6.935395 6.024053 4.927446 4.838891 48 H 3.562827 5.198337 4.597861 4.426221 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738684 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697098294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153328832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000005 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2862 2404. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000159 -0.000003264 -0.000002125 2 9 -0.000000108 -0.000001616 -0.000001181 3 9 0.000002736 0.000003035 0.000001354 4 8 0.000000834 0.000000740 0.000000211 5 7 -0.000002075 0.000001201 0.000000768 6 7 -0.000002092 0.000001434 0.000001823 7 7 -0.000002962 0.000002559 0.000002377 8 7 0.000000276 -0.000001015 -0.000000719 9 7 -0.000000316 0.000001672 0.000001157 10 6 -0.000002955 0.000002083 0.000002417 11 6 -0.000002313 0.000001186 0.000001589 12 6 -0.000001752 -0.000000869 0.000000059 13 6 0.000000450 0.000000441 -0.000000360 14 6 0.000000482 -0.000001977 -0.000000957 15 6 0.000002664 -0.000000769 -0.000001200 16 6 0.000000422 -0.000001494 -0.000001497 17 6 -0.000000617 -0.000002781 -0.000002119 18 6 -0.000000046 -0.000001709 -0.000000697 19 6 0.000000046 0.000000970 0.000001164 20 6 0.000000015 -0.000000966 -0.000000757 21 6 -0.000001117 -0.000001325 -0.000000979 22 6 -0.000001018 -0.000000775 -0.000000189 23 6 -0.000000326 0.000000460 0.000000168 24 6 0.000000671 0.000000948 0.000000426 25 6 0.000000368 0.000000393 0.000000084 26 6 0.000000610 0.000000344 0.000000027 27 6 0.000001499 0.000001576 0.000000672 28 6 0.000001571 0.000001909 0.000001381 29 6 0.000001568 0.000001241 0.000000313 30 6 0.000000694 0.000000044 -0.000000035 31 6 0.000000120 -0.000000333 0.000000025 32 1 -0.000003164 0.000003175 0.000002959 33 1 -0.000002229 0.000000900 0.000001253 34 1 0.000000570 0.000000538 0.000000325 35 1 0.000000498 -0.000001895 -0.000001511 36 1 -0.000000947 -0.000003532 -0.000002264 37 1 -0.000001689 -0.000002351 -0.000001152 38 1 -0.000001725 -0.000001153 -0.000000290 39 1 0.000001252 0.000001842 0.000000958 40 1 0.000001354 0.000000628 0.000000164 41 1 0.000001632 0.000002120 0.000001016 42 1 0.000001745 0.000001609 0.000000630 43 1 0.000000446 -0.000000542 -0.000000580 44 1 -0.000001888 -0.000000969 -0.000000285 45 1 -0.000001800 -0.000000589 0.000000046 46 1 0.000002908 -0.000000326 -0.000001007 47 1 0.000002972 -0.000001941 -0.000002128 48 1 0.000002897 -0.000000853 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000090 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 55 DE= 2.27D-12 DEPred=-1.83D-11 R=-1.24D-01 Trust test=-1.24D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00325 0.00349 0.00390 0.00859 Eigenvalues --- 0.01007 0.01170 0.01430 0.01632 0.01651 Eigenvalues --- 0.01815 0.01889 0.02044 0.02065 0.02123 Eigenvalues --- 0.02126 0.02145 0.02170 0.02182 0.02188 Eigenvalues --- 0.02191 0.02199 0.02216 0.02218 0.02221 Eigenvalues --- 0.02236 0.02242 0.02258 0.02309 0.02471 Eigenvalues --- 0.02481 0.02512 0.02678 0.03276 0.04324 Eigenvalues --- 0.04622 0.04898 0.04950 0.05450 0.05530 Eigenvalues --- 0.05646 0.05885 0.05903 0.06214 0.07027 Eigenvalues --- 0.07405 0.08282 0.08729 0.09337 0.12593 Eigenvalues --- 0.14813 0.15292 0.15770 0.15909 0.15987 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16018 Eigenvalues --- 0.16032 0.16055 0.16233 0.16555 0.18412 Eigenvalues --- 0.19163 0.19920 0.21537 0.22014 0.22136 Eigenvalues --- 0.22748 0.22980 0.23298 0.23547 0.23839 Eigenvalues --- 0.24293 0.24650 0.24907 0.24968 0.25007 Eigenvalues --- 0.25034 0.25572 0.25628 0.25903 0.26711 Eigenvalues --- 0.26817 0.27597 0.29193 0.30557 0.30679 Eigenvalues --- 0.31153 0.33101 0.33748 0.34426 0.34488 Eigenvalues --- 0.34588 0.34642 0.34708 0.35004 0.35298 Eigenvalues --- 0.35363 0.35386 0.35431 0.35442 0.35462 Eigenvalues --- 0.35657 0.35935 0.35945 0.36204 0.36855 Eigenvalues --- 0.40575 0.41152 0.41261 0.42250 0.42442 Eigenvalues --- 0.42979 0.43879 0.45391 0.46160 0.46515 Eigenvalues --- 0.46579 0.46905 0.47022 0.47299 0.47706 Eigenvalues --- 0.47862 0.48069 0.48638 0.50254 0.50723 Eigenvalues --- 0.52302 0.52658 0.54084 0.55857 0.59008 Eigenvalues --- 0.64811 0.66742 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.00029605D-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= 2.62184660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -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 0.000240 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.677465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974783 6.693969 2 9 0 -2.038124 10.787593 2.824722 3 9 0 2.440936 9.512461 0.035161 4 8 0 1.047964 8.396762 4.481094 5 7 0 1.087957 11.138979 5.108305 6 7 0 2.083378 10.848620 5.971060 7 7 0 2.747621 12.428216 4.491593 8 7 0 -0.526358 7.362090 6.472252 9 7 0 3.815198 4.285637 11.925239 10 6 0 3.051674 11.648955 5.561514 11 6 0 1.503451 12.072345 4.231495 12 6 0 -0.148069 10.400033 5.135558 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368413 7.090124 3.438879 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201044 7.294999 8.054200 18 6 0 -0.886087 7.039118 7.760471 19 6 0 3.019303 4.756739 11.220327 20 6 0 0.115066 6.461040 8.663562 21 6 0 -0.087296 6.431091 10.051186 22 6 0 0.859965 5.870660 10.893297 23 6 0 2.038730 5.334201 10.354926 24 6 0 2.256684 5.368034 8.970778 25 6 0 1.300311 5.927631 8.137039 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189585 9.340260 2.017444 28 6 0 1.330591 9.824672 0.724671 29 6 0 0.366467 10.621254 0.122432 30 6 0 -0.777357 10.936653 0.850038 31 6 0 -0.915588 10.450056 2.140774 32 1 0 4.011480 11.675309 6.058941 33 1 0 0.873590 12.455471 3.441221 34 1 0 0.878917 7.970450 5.343517 35 1 0 -2.246654 8.942992 4.115827 36 1 0 -2.738725 7.101005 8.971616 37 1 0 -0.983948 6.867172 10.480746 38 1 0 0.700994 5.852516 11.966628 39 1 0 3.171288 4.953781 8.558879 40 1 0 1.460947 5.950298 7.064523 41 1 0 1.965234 8.729719 2.462902 42 1 0 0.512646 10.983707 -0.889364 43 1 0 -1.563613 11.555356 0.430275 44 1 0 -0.969551 11.061135 4.855779 45 1 0 -0.295160 10.072929 6.166295 46 1 0 -0.483405 6.483234 3.642194 47 1 0 -2.259527 6.476113 3.593539 48 1 0 -1.340559 7.402899 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629174 4.240705 4.790770 0.000000 5 N 5.404249 3.887236 5.496627 2.813316 0.000000 6 N 5.880691 5.185551 6.094922 3.050195 1.348895 7 N 7.594322 5.326674 5.334368 4.375108 2.190194 8 N 2.554237 5.227234 7.407095 2.741121 4.327962 9 N 9.347172 12.623637 13.060714 8.942831 10.043741 10 C 7.166410 5.842775 5.956358 3.969750 2.078860 11 C 6.565033 4.021486 5.004109 3.712099 1.346330 12 C 4.052370 3.010394 5.788332 2.423203 1.440328 13 C 4.016554 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901188 2.439843 3.830028 15 C 3.745339 3.807490 5.653685 2.938094 5.021351 16 C 1.737269 4.195223 7.175797 2.927356 4.236828 17 C 1.715935 6.290644 9.527335 4.953486 5.854230 18 C 2.542637 6.303956 8.767378 4.042037 5.266849 19 C 8.187103 11.508038 12.167964 7.909058 9.045435 20 C 3.981206 7.579402 9.442995 4.702165 5.955626 21 C 4.702655 8.660635 10.779960 6.014864 6.926579 22 C 6.077075 9.883169 11.561198 6.894409 7.827726 23 C 6.762003 10.152054 11.140790 6.697970 7.882034 24 C 6.290519 9.251540 9.851674 5.549005 7.041905 25 C 4.973162 7.936314 8.932663 4.418848 6.031291 26 C 5.250958 2.377754 3.626516 2.353828 2.971197 27 C 6.422949 3.628301 2.350528 2.641934 3.577588 28 C 7.600971 4.084809 1.343788 4.028587 4.582850 29 C 7.841919 3.621063 2.353818 4.940723 5.064338 30 C 6.917150 2.347579 3.612445 4.792433 4.653297 31 C 5.584537 1.357130 4.071725 3.680850 3.646238 32 H 7.950043 6.917074 6.590178 4.692643 3.120632 33 H 6.755098 3.411739 4.766459 4.193431 2.135012 34 H 4.103585 4.773861 5.744245 0.976776 3.184116 35 H 2.854102 2.261192 6.240963 3.359508 4.114244 36 H 2.453039 7.201810 10.606801 6.015213 6.773027 37 H 4.428904 8.665777 11.306531 6.516451 7.169676 38 H 6.780367 10.743938 12.600893 7.913709 8.667931 39 H 7.116241 9.698035 9.693748 5.743775 7.382642 40 H 4.909279 7.322488 7.941115 3.581877 5.557726 41 H 6.564038 4.515820 2.594784 2.241728 3.684061 42 H 8.880979 4.509914 2.595691 5.985037 6.027199 43 H 7.355702 2.558905 4.512865 5.762481 5.393344 44 H 4.124484 2.311247 6.104767 3.362981 2.074408 45 H 3.460589 3.835984 6.737295 2.730095 2.041769 46 H 4.225119 4.648970 5.544247 2.590451 5.127828 47 H 3.521534 4.385084 6.631426 3.926340 5.936539 48 H 4.645026 3.482837 4.929891 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383812 6.348825 0.000000 9 N 9.029075 11.077022 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762091 0.000000 11 C 2.204519 1.319944 5.597108 11.187971 2.084516 12 C 2.424593 3.593499 3.340501 9.959573 3.461156 13 C 3.273219 4.333059 2.940467 9.943083 4.231073 14 C 4.589385 5.835223 2.469043 10.024015 5.680773 15 C 5.696763 6.822403 3.159806 10.332148 6.695200 16 C 4.677203 6.377217 1.303263 8.881318 5.934405 17 C 5.943397 7.970657 2.304699 7.761210 7.263709 18 C 5.150924 7.275422 1.375945 6.857772 6.449183 19 C 8.095787 10.207900 6.473313 1.162879 8.917726 20 C 5.511323 7.742277 2.454619 5.390909 6.720180 21 C 6.393263 8.655133 3.724017 4.831616 7.565473 22 C 7.106704 9.356634 4.867432 3.508647 8.162119 23 C 7.044792 9.230724 5.076138 2.592529 7.992432 24 C 6.250214 8.375577 4.238422 3.511323 7.190623 25 C 5.433304 7.592206 2.857606 4.834383 6.514150 26 C 3.988634 4.244571 4.400543 11.270058 4.569792 27 C 4.324939 4.252571 5.167487 11.428362 4.621459 28 C 5.398125 4.793341 6.522825 12.739972 5.448411 29 C 6.099667 5.293825 7.193017 13.832572 6.152246 30 C 5.866551 5.283101 6.667067 13.710859 6.112844 31 C 4.880958 4.781064 5.333736 12.494646 5.373825 32 H 2.099694 2.149602 6.274285 9.437120 1.081367 33 H 3.231972 2.148492 6.090117 12.139927 3.144864 34 H 3.182515 4.908106 1.902351 8.094360 4.277826 35 H 5.081583 6.101702 3.318344 10.928126 6.122461 36 H 6.804457 8.862831 3.348067 7.720369 8.114269 37 H 6.752606 8.984418 4.064771 5.637614 7.959305 38 H 7.925836 10.163890 5.828669 3.486415 8.952647 39 H 6.529126 8.519947 4.881245 3.491907 7.336474 40 H 5.057336 7.087942 2.508650 5.651562 6.104436 41 H 4.100107 4.290292 4.914603 10.616405 4.393597 42 H 7.039238 6.003034 8.269765 14.831893 6.964413 43 H 6.670856 5.986897 7.427305 14.625821 6.902120 44 H 3.257206 3.977299 4.061075 10.898553 4.124785 45 H 2.509434 4.196489 2.737829 9.140746 3.748456 46 H 5.573921 6.819371 2.963690 9.587296 6.547156 47 H 6.605472 7.829787 3.475028 10.541238 7.670729 48 H 6.033843 6.809996 4.161065 11.277638 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481448 17 C 7.152580 4.730160 4.783381 3.914721 4.694299 18 C 6.595221 4.327885 4.230247 3.663205 4.348724 19 C 10.230331 8.882760 8.860127 8.893532 9.232966 20 C 7.284063 5.294499 5.230217 4.917839 5.467520 21 C 8.259723 6.318195 6.466225 6.131151 6.767436 22 C 9.124395 7.394789 7.527901 7.325645 7.875348 23 C 9.120610 7.595167 7.562612 7.517966 7.907187 24 C 8.244753 6.768513 6.539464 6.571778 6.834386 25 C 7.283684 5.577551 5.289783 5.211592 5.526861 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554584 2.528351 3.632797 3.691469 28 C 4.168900 4.687579 3.803897 4.786316 4.704179 29 C 4.503643 5.044316 4.345678 5.136569 5.145630 30 C 4.233926 4.364590 3.844057 4.426538 4.674102 31 C 3.585344 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538694 33 H 1.080761 2.852962 3.508404 4.808386 5.814941 34 H 4.295600 2.645906 1.921542 2.493253 3.074592 35 H 4.885644 2.750796 2.170792 1.093454 2.159325 36 H 8.073353 5.684226 5.842374 4.953421 5.699916 37 H 8.504947 6.461489 6.755487 6.299477 7.055878 38 H 9.958037 8.250112 8.488260 8.260483 8.862089 39 H 8.495993 7.238710 6.887852 7.048132 7.168490 40 H 6.745911 5.109793 4.582072 4.582225 4.738120 41 H 3.809766 3.794614 2.720035 3.876127 3.841095 42 H 5.328229 6.089081 5.429933 6.190919 6.118175 43 H 4.911561 5.047596 4.693957 5.099723 5.387773 44 H 2.743724 1.090947 2.192590 2.822933 4.235047 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960960 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033515 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217953 5.720225 10.217204 6.712440 27 C 4.871202 7.219549 6.525797 10.442681 7.322252 28 C 6.131967 8.520193 7.885141 11.776862 8.707324 29 C 6.577225 8.976026 8.528788 12.829394 9.503762 30 C 5.863393 8.196858 7.934524 12.654993 9.048684 31 C 4.511670 6.824617 6.573916 11.416458 7.715002 32 H 6.717557 7.858984 6.955260 8.688552 7.011041 33 H 5.681829 7.573865 7.147675 11.152984 7.986326 34 H 2.438423 4.158148 3.134371 7.031791 3.726189 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940846 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892629 7.118913 6.249192 9.674095 6.856983 42 H 7.645509 10.047787 9.609156 13.845688 10.576908 43 H 6.507029 8.756780 8.636389 13.551735 9.826343 44 H 3.372594 5.092175 4.961937 9.806316 6.069306 45 H 2.548820 3.861797 3.477729 8.049272 4.410257 46 H 2.756493 4.803649 4.175088 8.525130 5.056955 47 H 2.704896 4.535581 4.423419 9.433461 5.598576 48 H 3.435119 5.728400 5.400114 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973722 9.007547 8.961580 7.862370 6.660554 27 C 8.639137 9.535593 9.288874 8.078746 7.007691 28 C 10.025500 10.920469 10.649301 9.418999 8.374427 29 C 10.786265 11.782326 11.638443 10.462432 9.334672 30 C 10.268270 11.367152 11.386866 10.303462 9.083358 31 C 8.911384 10.036439 10.117919 9.085110 7.830564 32 H 7.761431 8.185169 7.909292 7.165182 6.686160 33 H 8.994892 9.944514 9.993466 9.095093 8.052670 34 H 5.046319 5.933762 5.780069 4.672027 3.486323 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278184 5.287467 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876569 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190154 8.970362 8.591798 7.330643 6.363148 42 H 11.865153 12.848929 12.675958 11.480412 10.375947 43 H 10.999978 12.151721 12.254728 11.216854 9.963311 44 H 7.014836 8.169441 8.490474 7.730020 6.501677 45 H 5.329031 6.429458 6.741456 6.042605 4.859306 46 H 6.421432 7.399890 7.262384 6.094716 4.867645 47 H 6.813356 7.961424 8.092919 7.109058 5.797989 48 H 7.821820 8.914318 8.894385 7.769392 6.492926 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541921 5.454287 6.250317 7.045516 7.114158 33 H 3.003864 3.439699 3.809146 3.825688 3.427340 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272080 8.294961 9.591130 10.017107 9.193431 37 H 8.274174 9.081183 10.453941 11.100065 10.457241 38 H 9.982907 10.554115 11.939682 12.772540 12.313105 39 H 8.090877 8.121497 9.406835 10.543288 10.526765 40 H 5.850881 6.085925 7.431116 8.438504 8.276083 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887284 4.937917 4.012281 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330280 3.687995 4.792466 5.498565 5.264550 47 H 4.011965 4.752240 5.686141 6.010543 5.442430 48 H 2.666319 3.208607 3.972333 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985634 4.160224 0.000000 34 H 4.430154 4.904158 4.871773 0.000000 35 H 2.818477 7.099682 4.746422 3.496034 0.000000 36 H 7.823067 8.658707 8.503199 5.196765 5.216679 37 H 9.077272 8.223433 9.177933 5.574819 6.812904 38 H 10.968051 8.931126 10.784776 6.955782 8.937268 39 H 9.386356 7.220426 9.367241 4.969286 8.062792 40 H 7.080893 6.347611 7.469309 2.716916 5.603332 41 H 3.370826 5.078890 4.003752 3.170886 4.529641 42 H 3.392104 7.810192 4.588064 6.932725 6.068788 43 H 2.137154 7.923253 3.976928 6.554193 4.568838 44 H 2.783449 5.160957 2.709671 3.634151 2.581676 45 H 4.090474 4.596335 3.803750 2.544767 3.047869 46 H 4.263417 7.280268 6.127760 2.638605 3.063296 47 H 4.439473 8.510898 6.752211 3.891697 2.521595 48 H 3.086874 7.768239 5.615351 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743717 10.009866 7.271397 5.399482 42 H 11.085383 12.184624 13.843451 11.519448 9.460380 43 H 9.704464 11.105271 13.066686 11.492357 9.196623 44 H 5.979357 7.016394 8.971321 8.255862 6.075074 45 H 4.761635 5.419022 7.242105 6.629208 4.570209 46 H 5.819866 6.867586 8.431892 6.314253 3.972009 47 H 5.435424 7.015244 8.902931 7.514376 5.115285 48 H 6.733472 8.114481 9.912037 8.024181 5.638491 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541885 7.159915 6.058752 1.774487 0.000000 46 H 3.526083 6.463853 6.099975 4.760914 4.392315 47 H 4.919928 6.935400 6.024055 4.927445 4.838894 48 H 3.562832 5.198342 4.597862 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694868222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151098961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000005 -0.000016 0.000020 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3334 925. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003218 -0.000002349 2 9 -0.000000511 -0.000001488 -0.000000887 3 9 0.000002398 0.000003116 0.000001622 4 8 0.000000641 0.000000880 0.000000497 5 7 -0.000002201 0.000000477 0.000001161 6 7 -0.000002428 0.000001684 0.000001525 7 7 -0.000002670 0.000002427 0.000002399 8 7 0.000000215 -0.000000968 -0.000000815 9 7 -0.000000398 0.000001712 0.000001116 10 6 -0.000002813 0.000002267 0.000002468 11 6 -0.000002475 0.000001334 0.000001578 12 6 -0.000001442 -0.000000459 0.000000083 13 6 0.000000338 0.000000056 0.000000077 14 6 0.000000823 -0.000001433 -0.000000962 15 6 0.000002565 -0.000001039 -0.000001332 16 6 0.000000474 -0.000001746 -0.000001202 17 6 -0.000000512 -0.000002822 -0.000001734 18 6 0.000000017 -0.000001547 -0.000001471 19 6 -0.000000059 0.000001002 0.000000977 20 6 -0.000000248 -0.000000893 -0.000000595 21 6 -0.000000884 -0.000001456 -0.000000514 22 6 -0.000000896 -0.000000785 -0.000000349 23 6 -0.000000465 0.000000541 0.000000344 24 6 0.000000574 0.000000910 0.000000584 25 6 0.000000745 0.000000167 -0.000000049 26 6 0.000000559 0.000000258 0.000000289 27 6 0.000001612 0.000001479 0.000000579 28 6 0.000001785 0.000002069 0.000000652 29 6 0.000001414 0.000001205 0.000000614 30 6 0.000000924 -0.000000003 -0.000000298 31 6 0.000000375 -0.000000268 -0.000000596 32 1 -0.000003167 0.000003168 0.000002993 33 1 -0.000002284 0.000000967 0.000001114 34 1 0.000000579 0.000000520 0.000000148 35 1 0.000000443 -0.000001971 -0.000001569 36 1 -0.000000968 -0.000003553 -0.000002143 37 1 -0.000001707 -0.000002226 -0.000001218 38 1 -0.000001671 -0.000001109 -0.000000437 39 1 0.000001235 0.000001804 0.000000971 40 1 0.000001258 0.000000643 0.000000105 41 1 0.000001725 0.000002093 0.000001135 42 1 0.000001770 0.000001544 0.000000757 43 1 0.000000461 -0.000000597 -0.000000470 44 1 -0.000001889 -0.000001002 -0.000000250 45 1 -0.000001795 -0.000000707 -0.000000122 46 1 0.000002937 -0.000000312 -0.000000983 47 1 0.000002989 -0.000001912 -0.000002094 48 1 0.000002922 -0.000000809 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001492 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 0.000000072 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 56 DE= 1.41D-11 DEPred=-2.68D-11 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00306 0.00338 0.00407 0.00834 Eigenvalues --- 0.01023 0.01182 0.01443 0.01595 0.01648 Eigenvalues --- 0.01811 0.01887 0.02037 0.02065 0.02125 Eigenvalues --- 0.02127 0.02151 0.02171 0.02177 0.02191 Eigenvalues --- 0.02195 0.02200 0.02215 0.02218 0.02222 Eigenvalues --- 0.02240 0.02242 0.02277 0.02306 0.02476 Eigenvalues --- 0.02490 0.02511 0.02682 0.03285 0.04379 Eigenvalues --- 0.04569 0.04927 0.04981 0.05441 0.05535 Eigenvalues --- 0.05652 0.05853 0.05911 0.06223 0.07233 Eigenvalues --- 0.07415 0.08276 0.08642 0.09326 0.12594 Eigenvalues --- 0.14782 0.15149 0.15776 0.15912 0.15984 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16018 Eigenvalues --- 0.16034 0.16052 0.16206 0.16534 0.18420 Eigenvalues --- 0.19187 0.19843 0.21622 0.22000 0.22085 Eigenvalues --- 0.22861 0.22996 0.23332 0.23548 0.23837 Eigenvalues --- 0.24169 0.24631 0.24914 0.24960 0.24978 Eigenvalues --- 0.25020 0.25578 0.25646 0.25897 0.26667 Eigenvalues --- 0.26898 0.27343 0.29166 0.30511 0.30587 Eigenvalues --- 0.31138 0.33025 0.33783 0.34427 0.34493 Eigenvalues --- 0.34602 0.34618 0.34718 0.35007 0.35304 Eigenvalues --- 0.35362 0.35387 0.35437 0.35444 0.35464 Eigenvalues --- 0.35659 0.35932 0.35976 0.36210 0.36847 Eigenvalues --- 0.40199 0.41217 0.41402 0.42301 0.42491 Eigenvalues --- 0.43044 0.43851 0.45395 0.46132 0.46467 Eigenvalues --- 0.46541 0.46913 0.47034 0.47298 0.47724 Eigenvalues --- 0.47872 0.48066 0.48739 0.50391 0.50781 Eigenvalues --- 0.51892 0.52695 0.54101 0.55810 0.58996 Eigenvalues --- 0.64790 0.66829 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.84589683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63634684D-03 Quartic linear search produced a step of -0.67467. Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 -0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 -0.00000 0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 -0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 0.00000 2.54419 R9 2.72183 -0.00000 -0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 -0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 -0.00000 0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 -0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 -0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 -0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 -0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 -0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 -0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 -0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 -0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 -0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 -0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 -0.00000 0.00000 -0.00000 2.62047 R41 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 0.00000 2.04982 R43 2.63538 0.00000 -0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 -0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R47 2.62309 -0.00000 -0.00000 0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 -0.00000 0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 -0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 -0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 0.00000 1.85583 A3 1.91563 -0.00000 -0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 0.00000 1.78398 A8 1.96268 0.00000 -0.00000 0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 -0.00000 0.00000 -0.00000 2.01271 A10 2.12073 0.00000 -0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 -0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 0.00000 2.14375 A14 2.21161 -0.00000 -0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 0.00000 1.90757 A17 1.86221 -0.00000 -0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 -0.00000 0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 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-0.00000 -0.00000 0.00435 D101 -3.10098 0.00000 -0.00000 0.00000 -0.00000 -3.10098 D102 0.03018 -0.00000 -0.00000 0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 -0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 -0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 -0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 -0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 -0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 -0.00000 0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 -0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 -0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-2.140065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974802 6.693974 2 9 0 -2.038129 10.787584 2.824714 3 9 0 2.440944 9.512467 0.035167 4 8 0 1.047968 8.396774 4.481101 5 7 0 1.087943 11.138989 5.108309 6 7 0 2.083358 10.848641 5.971075 7 7 0 2.747607 12.428229 4.491603 8 7 0 -0.526356 7.362084 6.472248 9 7 0 3.815192 4.285608 11.925228 10 6 0 3.051654 11.648976 5.561532 11 6 0 1.503441 12.072351 4.231496 12 6 0 -0.148080 10.400038 5.135557 13 6 0 -0.088707 9.166193 4.191894 14 6 0 -1.387571 8.313192 4.362778 15 6 0 -1.368396 7.090116 3.438881 16 6 0 -1.515883 7.867164 5.790907 17 6 0 -2.201035 7.295017 8.054205 18 6 0 -0.886083 7.039123 7.760471 19 6 0 3.019298 4.756717 11.220318 20 6 0 0.115069 6.461039 8.663560 21 6 0 -0.087274 6.431126 10.051187 22 6 0 0.859985 5.870688 10.893296 23 6 0 2.038728 5.334186 10.354920 24 6 0 2.256663 5.367983 8.970767 25 6 0 1.300293 5.927588 8.137030 26 6 0 0.048404 9.649377 2.757046 27 6 0 1.189589 9.340265 2.017448 28 6 0 1.330596 9.824674 0.724674 29 6 0 0.366469 10.621250 0.122430 30 6 0 -0.777358 10.936645 0.850033 31 6 0 -0.915590 10.450051 2.140769 32 1 0 4.011456 11.675339 6.058966 33 1 0 0.873585 12.455468 3.441213 34 1 0 0.878918 7.970455 5.343520 35 1 0 -2.246653 8.942981 4.115818 36 1 0 -2.738713 7.101031 8.971624 37 1 0 -0.983908 6.867241 10.480750 38 1 0 0.701030 5.852571 11.966630 39 1 0 3.171250 4.953698 8.558865 40 1 0 1.460913 5.950229 7.064511 41 1 0 1.965240 8.729729 2.462909 42 1 0 0.512650 10.983702 -0.889366 43 1 0 -1.563616 11.555343 0.430267 44 1 0 -0.969564 11.061135 4.855774 45 1 0 -0.295174 10.072934 6.166293 46 1 0 -0.483384 6.483233 3.642203 47 1 0 -2.259506 6.476100 3.593538 48 1 0 -1.340537 7.402888 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240705 4.790770 0.000000 5 N 5.404227 3.887237 5.496631 2.813313 0.000000 6 N 5.880666 5.185553 6.094936 3.050198 1.348895 7 N 7.594300 5.326678 5.334373 4.375101 2.190194 8 N 2.554237 5.227237 7.407093 2.741122 4.327968 9 N 9.347171 12.623644 13.060711 8.942832 10.043760 10 C 7.166386 5.842778 5.956371 3.969749 2.078860 11 C 6.565014 4.021489 5.004108 3.712092 1.346330 12 C 4.052350 3.010393 5.788334 2.423202 1.440328 13 C 4.016546 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901187 2.439844 3.830028 15 C 3.745352 3.807494 5.653682 2.938093 5.021351 16 C 1.737269 4.195222 7.175796 2.927355 4.236825 17 C 1.715935 6.290639 9.527331 4.953480 5.854213 18 C 2.542637 6.303956 8.767375 4.042034 5.266844 19 C 8.187102 11.508044 12.167960 7.909059 9.045451 20 C 3.981205 7.579404 9.442991 4.702163 5.955629 21 C 4.702655 8.660627 10.779944 6.014849 6.926554 22 C 6.077075 9.883164 11.561183 6.894396 7.827710 23 C 6.762002 10.152059 11.140786 6.697970 7.882047 24 C 6.290517 9.251555 9.851683 5.549020 7.041946 25 C 4.973160 7.936329 8.932672 4.418865 6.031331 26 C 5.250951 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641935 3.577591 28 C 7.600967 4.084809 1.343788 4.028588 4.582855 29 C 7.841914 3.621063 2.353818 4.940723 5.064342 30 C 6.917145 2.347579 3.612445 4.792433 4.653300 31 C 5.584530 1.357130 4.071725 3.680850 3.646241 32 H 7.950017 6.917078 6.590196 4.692644 3.120632 33 H 6.755082 3.411742 4.766447 4.193420 2.135012 34 H 4.103579 4.773862 5.744244 0.976776 3.184121 35 H 2.854102 2.261193 6.240961 3.359509 4.114246 36 H 2.453040 7.201805 10.606797 6.015206 6.773006 37 H 4.428905 8.665757 11.306504 6.516424 7.169625 38 H 6.780368 10.743927 12.600872 7.913690 8.667900 39 H 7.116238 9.698058 9.693768 5.743801 7.382704 40 H 4.909276 7.322511 7.941138 3.581915 5.557793 41 H 6.564033 4.515820 2.594784 2.241728 3.684064 42 H 8.880975 4.509914 2.595691 5.985037 6.027203 43 H 7.355696 2.558905 4.512865 5.762481 5.393347 44 H 4.124464 2.311247 6.104768 3.362980 2.074409 45 H 3.460564 3.835983 6.737297 2.730095 2.041768 46 H 4.225131 4.648973 5.544246 2.590450 5.127827 47 H 3.521556 4.385088 6.631422 3.926340 5.936538 48 H 4.645038 3.482842 4.929885 3.325332 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383818 6.348828 0.000000 9 N 9.029097 11.077039 7.618972 0.000000 10 C 1.321310 1.358097 5.657651 9.762111 0.000000 11 C 2.204519 1.319944 5.597112 11.187988 2.084516 12 C 2.424593 3.593499 3.340509 9.959589 3.461156 13 C 3.273222 4.333057 2.940469 9.943088 4.231074 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696764 6.822400 3.159796 10.332131 6.695199 16 C 4.677200 6.377213 1.303263 8.881317 5.934401 17 C 5.943374 7.970637 2.304699 7.761208 7.263686 18 C 5.150917 7.275415 1.375945 6.857771 6.449175 19 C 8.095806 10.207915 6.473312 1.162879 8.917744 20 C 5.511324 7.742276 2.454619 5.390908 6.720179 21 C 6.393230 8.655101 3.724014 4.831617 7.565437 22 C 7.106681 9.356609 4.867430 3.508648 8.162092 23 C 7.044807 9.230734 5.076137 2.592529 7.992444 24 C 6.250264 8.375620 4.238423 3.511323 7.190672 25 C 5.433352 7.592246 2.857608 4.834383 6.514196 26 C 3.988640 4.244573 4.400544 11.270061 4.569797 27 C 4.324950 4.252574 5.167486 11.428362 4.621468 28 C 5.398137 4.793346 6.522823 12.739972 5.448423 29 C 6.099677 5.293832 7.193017 13.832573 6.152257 30 C 5.866558 5.283107 6.667067 13.710862 6.112853 31 C 4.880963 4.781068 5.333737 12.494650 5.373831 32 H 2.099694 2.149602 6.274289 9.437143 1.081367 33 H 3.231972 2.148492 6.090121 12.139941 3.144864 34 H 3.182524 4.908106 1.902351 8.094361 4.277830 35 H 5.081585 6.101704 3.318345 10.928127 6.122463 36 H 6.804428 8.862806 3.348067 7.720366 8.114240 37 H 6.752543 8.984358 4.064765 5.637615 7.959238 38 H 7.925795 10.163848 5.828666 3.486416 8.952600 39 H 6.529205 8.520018 4.881248 3.491906 7.336556 40 H 5.057418 7.088012 2.508655 5.651563 6.104517 41 H 4.100119 4.290291 4.914601 10.616403 4.393605 42 H 7.039248 6.003042 8.269765 14.831893 6.964425 43 H 6.670863 5.986904 7.427306 14.625825 6.902128 44 H 3.257205 3.977302 4.061084 10.898570 4.124785 45 H 2.509431 4.196489 2.737839 9.140765 3.748453 46 H 5.573922 6.819367 2.963677 9.587274 6.547154 47 H 6.605473 7.829786 3.475018 10.541218 7.670729 48 H 6.033846 6.809995 4.161057 11.277620 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952256 2.506222 1.501652 2.481448 17 C 7.152564 4.730147 4.783375 3.914721 4.694305 18 C 6.595216 4.327883 4.230245 3.663204 4.348720 19 C 10.230345 8.882774 8.860131 8.893530 9.232951 20 C 7.284064 5.294503 5.230217 4.917837 5.467511 21 C 8.259697 6.318178 6.466212 6.131145 6.767432 22 C 9.124376 7.394780 7.527892 7.325640 7.875341 23 C 9.120621 7.595178 7.562615 7.517963 7.907173 24 C 8.244791 6.768545 6.539479 6.571778 6.834366 25 C 7.283720 5.577583 5.289800 5.211593 5.526842 26 C 3.187779 2.501881 1.520215 2.534914 3.003671 27 C 3.530553 3.554586 2.528351 3.632796 3.691467 28 C 4.168899 4.687580 3.803897 4.786315 4.704177 29 C 4.503645 5.044317 4.345678 5.136569 5.145630 30 C 4.233929 4.364590 3.844057 4.426538 4.674103 31 C 3.585346 3.091977 2.557174 3.118694 3.630329 32 H 3.128483 4.447563 5.156850 6.582596 7.538694 33 H 1.080761 2.852962 3.508399 4.808384 5.814936 34 H 4.295599 2.645911 1.921543 2.493250 3.074584 35 H 4.885646 2.750798 2.170793 1.093454 2.159325 36 H 8.073333 5.684210 5.842367 4.953422 5.699925 37 H 8.504896 6.461451 6.755463 6.299468 7.055879 38 H 9.958004 8.250091 8.488245 8.260477 8.862085 39 H 8.496053 7.238757 6.887878 7.048134 7.168465 40 H 6.745974 5.109845 4.582104 4.582229 4.738093 41 H 3.809761 3.794615 2.720035 3.876126 3.841091 42 H 5.328231 6.089082 5.429933 6.190918 6.118174 43 H 4.911566 5.047596 4.693958 5.099723 5.387775 44 H 2.743727 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720223 10.217206 6.712439 27 C 4.871201 7.219544 6.525794 10.442680 7.322250 28 C 6.131965 8.520188 7.885137 11.776861 8.707322 29 C 6.577223 8.976022 8.528786 12.829395 9.503760 30 C 5.863392 8.196854 7.934522 12.654996 9.048683 31 C 4.511669 6.824612 6.573914 11.416462 7.715003 32 H 6.717553 7.858959 6.955249 8.688570 7.011038 33 H 5.681826 7.573853 7.147672 11.152997 7.986328 34 H 2.438421 4.158142 3.134367 7.031792 3.726187 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824673 2.748183 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762715 4.024651 2.679261 4.596060 2.151553 41 H 4.892628 7.118908 6.249188 9.674093 6.856979 42 H 7.645508 10.047783 9.609153 13.845688 10.576906 43 H 6.507028 8.756776 8.636388 13.551739 9.826344 44 H 3.372593 5.092163 4.961937 9.806331 6.069312 45 H 2.548817 3.861780 3.477727 8.049289 4.410264 46 H 2.756492 4.803654 4.175082 8.525108 5.056942 47 H 2.704897 4.535593 4.423417 9.433442 5.598567 48 H 3.435119 5.728405 5.400110 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973709 9.007537 8.961582 7.862383 6.660568 27 C 8.639122 9.535580 9.288872 8.078757 7.007704 28 C 10.025485 10.920456 10.649299 9.419010 8.374439 29 C 10.786252 11.782315 11.638442 10.462443 9.334683 30 C 10.268259 11.367143 11.386868 10.303475 9.083370 31 C 8.911373 10.036431 10.117922 9.085124 7.830578 32 H 7.761390 8.185138 7.909304 7.165236 6.686209 33 H 8.994871 9.944499 9.993476 9.095126 8.052701 34 H 5.046304 5.933751 5.780070 4.672041 3.486340 35 H 6.797127 8.063770 8.385361 7.525356 6.151712 36 H 2.940129 4.261126 5.278181 5.287461 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190137 8.970347 8.591795 7.330653 6.363160 42 H 11.865140 12.848917 12.675958 11.480422 10.375957 43 H 10.999968 12.151713 12.254731 11.216867 9.963323 44 H 7.014822 8.169435 8.490487 7.730051 6.501707 45 H 5.329014 6.429450 6.741471 6.042641 4.859343 46 H 6.421425 7.399879 7.262364 6.094690 4.867619 47 H 6.813358 7.961421 8.092902 7.109030 5.797961 48 H 7.821815 8.914310 8.894370 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454298 6.250331 7.045530 7.114168 33 H 3.003856 3.439688 3.809136 3.825682 3.427338 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045831 5.007389 5.058868 4.098643 36 H 7.272075 8.294956 9.591126 10.017102 9.193426 37 H 8.274149 9.081158 10.453916 11.100040 10.457219 38 H 9.982890 10.554096 11.939662 12.772522 12.313089 39 H 8.090900 8.121520 9.406857 10.543309 10.526786 40 H 5.850908 6.085952 7.431140 8.438527 8.276106 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012281 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330281 3.687994 4.792466 5.498567 5.264552 47 H 4.011964 4.752238 5.686138 6.010542 5.442430 48 H 2.666319 3.208602 3.972329 4.292073 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985632 4.160224 0.000000 34 H 4.430154 4.904163 4.871770 0.000000 35 H 2.818476 7.099685 4.746424 3.496033 0.000000 36 H 7.823061 8.658674 8.503184 5.196758 5.216680 37 H 9.077250 8.223359 9.177889 5.574795 6.812898 38 H 10.968036 8.931071 10.784747 6.955765 8.937265 39 H 9.386378 7.220518 9.367293 4.969311 8.062797 40 H 7.080918 6.347698 7.469363 2.716955 5.603338 41 H 3.370826 5.078902 4.003739 3.170885 4.529639 42 H 3.392104 7.810207 4.588059 6.932725 6.068785 43 H 2.137154 7.923262 3.976930 6.554194 4.568837 44 H 2.783449 5.160957 2.709677 3.634155 2.581679 45 H 4.090474 4.596333 3.803752 2.544772 3.047870 46 H 4.263420 7.280267 6.127753 2.638594 3.063296 47 H 4.439475 8.510898 6.752208 3.891689 2.521595 48 H 3.086877 7.768241 5.615346 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326254 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194096 8.743690 10.009844 7.271419 5.399510 42 H 11.085378 12.184600 13.843433 11.519468 9.460402 43 H 9.704460 11.105250 13.066672 11.492379 9.196645 44 H 5.979342 7.016360 8.971304 8.255907 6.075121 45 H 4.761615 5.418982 7.242085 6.629258 4.570266 46 H 5.819873 6.867584 8.431884 6.314221 3.971974 47 H 5.435439 7.015257 8.902934 7.514339 5.115243 48 H 6.733480 8.114480 9.912030 8.024158 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933767 4.492467 0.000000 45 H 4.541886 7.159916 6.058753 1.774487 0.000000 46 H 3.526080 6.463854 6.099978 4.760915 4.392313 47 H 4.919924 6.935398 6.024057 4.927448 4.838894 48 H 3.562826 5.198341 4.597865 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695214931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151445555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= -0.000002 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000011 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1093 305. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000321 -0.000003322 -0.000002147 2 9 -0.000000369 -0.000001518 -0.000000957 3 9 0.000002505 0.000003093 0.000001540 4 8 0.000000712 0.000000814 0.000000425 5 7 -0.000002155 0.000000731 0.000001000 6 7 -0.000002420 0.000001404 0.000001642 7 7 -0.000002913 0.000002266 0.000002379 8 7 0.000000559 -0.000001031 -0.000000775 9 7 -0.000000229 0.000001629 0.000001267 10 6 -0.000002778 0.000002505 0.000002339 11 6 -0.000002368 0.000001399 0.000001581 12 6 -0.000001450 -0.000000314 0.000000111 13 6 0.000000193 -0.000000137 -0.000000132 14 6 0.000000978 -0.000001182 -0.000001245 15 6 0.000002517 -0.000001112 -0.000001431 16 6 0.000000284 -0.000001686 -0.000001319 17 6 -0.000000457 -0.000002802 -0.000001870 18 6 -0.000000275 -0.000001618 -0.000001003 19 6 -0.000000350 0.000001153 0.000000739 20 6 -0.000000170 -0.000000895 -0.000000575 21 6 -0.000001020 -0.000001451 -0.000000761 22 6 -0.000001074 -0.000000723 -0.000000281 23 6 -0.000000155 0.000000393 0.000000389 24 6 0.000000610 0.000000927 0.000000497 25 6 0.000000660 0.000000308 0.000000058 26 6 0.000000729 0.000000350 0.000000005 27 6 0.000001350 0.000001551 0.000000778 28 6 0.000001848 0.000001913 0.000000925 29 6 0.000001468 0.000001231 0.000000469 30 6 0.000000687 0.000000054 -0.000000119 31 6 0.000000407 -0.000000422 -0.000000330 32 1 -0.000003185 0.000003123 0.000003015 33 1 -0.000002229 0.000000928 0.000001248 34 1 0.000000573 0.000000539 0.000000230 35 1 0.000000463 -0.000001976 -0.000001504 36 1 -0.000000890 -0.000003502 -0.000002302 37 1 -0.000001647 -0.000002332 -0.000001203 38 1 -0.000001691 -0.000001150 -0.000000376 39 1 0.000001254 0.000001847 0.000000978 40 1 0.000001294 0.000000650 0.000000113 41 1 0.000001692 0.000002130 0.000001052 42 1 0.000001788 0.000001587 0.000000643 43 1 0.000000441 -0.000000554 -0.000000509 44 1 -0.000001872 -0.000001047 -0.000000248 45 1 -0.000001833 -0.000000737 -0.000000028 46 1 0.000002957 -0.000000318 -0.000000962 47 1 0.000002970 -0.000001896 -0.000002064 48 1 0.000002915 -0.000000797 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003502 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000032 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 57 DE= -5.23D-11 DEPred=-2.14D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00326 0.00367 0.00393 0.00862 Eigenvalues --- 0.01002 0.01161 0.01430 0.01632 0.01652 Eigenvalues --- 0.01815 0.01889 0.02041 0.02065 0.02121 Eigenvalues --- 0.02125 0.02143 0.02169 0.02183 0.02188 Eigenvalues --- 0.02191 0.02200 0.02215 0.02218 0.02221 Eigenvalues --- 0.02235 0.02242 0.02256 0.02310 0.02470 Eigenvalues --- 0.02479 0.02509 0.02683 0.03275 0.04317 Eigenvalues --- 0.04627 0.04893 0.04944 0.05448 0.05529 Eigenvalues --- 0.05645 0.05877 0.05898 0.06213 0.07018 Eigenvalues --- 0.07404 0.08282 0.08767 0.09331 0.12585 Eigenvalues --- 0.14808 0.15303 0.15785 0.15910 0.15986 Eigenvalues --- 0.16000 0.16002 0.16006 0.16006 0.16018 Eigenvalues --- 0.16032 0.16055 0.16235 0.16565 0.18401 Eigenvalues --- 0.19165 0.19906 0.21553 0.22016 0.22145 Eigenvalues --- 0.22747 0.22984 0.23293 0.23545 0.23865 Eigenvalues --- 0.24386 0.24648 0.24904 0.24971 0.25001 Eigenvalues --- 0.25049 0.25576 0.25705 0.25911 0.26718 Eigenvalues --- 0.26859 0.27559 0.29190 0.30585 0.30678 Eigenvalues --- 0.31135 0.33144 0.33731 0.34430 0.34489 Eigenvalues --- 0.34592 0.34647 0.34704 0.35005 0.35298 Eigenvalues --- 0.35363 0.35386 0.35434 0.35443 0.35465 Eigenvalues --- 0.35656 0.35939 0.35956 0.36198 0.36855 Eigenvalues --- 0.40609 0.41159 0.41242 0.42286 0.42462 Eigenvalues --- 0.42978 0.43925 0.45391 0.46168 0.46512 Eigenvalues --- 0.46580 0.46906 0.47022 0.47308 0.47701 Eigenvalues --- 0.47868 0.48073 0.48655 0.50233 0.50785 Eigenvalues --- 0.52379 0.52667 0.54084 0.55865 0.59001 Eigenvalues --- 0.65009 0.66886 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.56627095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61404158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D3 0.00793 0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 -0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000029 0.000004 NO Predicted change in Energy=-1.316044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974779 6.693968 2 9 0 -2.038122 10.787596 2.824724 3 9 0 2.440932 9.512457 0.035158 4 8 0 1.047964 8.396762 4.481094 5 7 0 1.087959 11.138978 5.108305 6 7 0 2.083380 10.848618 5.971061 7 7 0 2.747624 12.428213 4.491594 8 7 0 -0.526358 7.362092 6.472252 9 7 0 3.815199 4.285640 11.925240 10 6 0 3.051677 11.648951 5.561514 11 6 0 1.503454 12.072344 4.231496 12 6 0 -0.148068 10.400033 5.135558 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387576 8.313198 4.362780 15 6 0 -1.368415 7.090125 3.438879 16 6 0 -1.515886 7.867165 5.790908 17 6 0 -2.201045 7.294996 8.054199 18 6 0 -0.886088 7.039118 7.760471 19 6 0 3.019303 4.756742 11.220328 20 6 0 0.115066 6.461041 8.663562 21 6 0 -0.087299 6.431087 10.051185 22 6 0 0.859962 5.870657 10.893296 23 6 0 2.038730 5.334203 10.354927 24 6 0 2.256688 5.368041 8.970779 25 6 0 1.300314 5.927638 8.137040 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189583 9.340259 2.017443 28 6 0 1.330589 9.824670 0.724670 29 6 0 0.366465 10.621253 0.122431 30 6 0 -0.777358 10.936654 0.850039 31 6 0 -0.915588 10.450057 2.140774 32 1 0 4.011483 11.675304 6.058941 33 1 0 0.873593 12.455471 3.441222 34 1 0 0.878917 7.970450 5.343517 35 1 0 -2.246654 8.942993 4.115827 36 1 0 -2.738726 7.101000 8.971614 37 1 0 -0.983954 6.867162 10.480745 38 1 0 0.700989 5.852508 11.966628 39 1 0 3.171293 4.953794 8.558881 40 1 0 1.460952 5.950309 7.064524 41 1 0 1.965233 8.729717 2.462900 42 1 0 0.512644 10.983706 -0.889365 43 1 0 -1.563614 11.555358 0.430277 44 1 0 -0.969549 11.061136 4.855780 45 1 0 -0.295160 10.072929 6.166295 46 1 0 -0.483407 6.483234 3.642194 47 1 0 -2.259529 6.476114 3.593539 48 1 0 -1.340560 7.402900 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878594 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629175 4.240705 4.790771 0.000000 5 N 5.404252 3.887235 5.496629 2.813316 0.000000 6 N 5.880694 5.185551 6.094925 3.050195 1.348895 7 N 7.594326 5.326673 5.334370 4.375106 2.190194 8 N 2.554237 5.227233 7.407095 2.741120 4.327960 9 N 9.347172 12.623636 13.060715 8.942831 10.043738 10 C 7.166414 5.842774 5.956360 3.969749 2.078860 11 C 6.565037 4.021486 5.004112 3.712099 1.346330 12 C 4.052374 3.010393 5.788333 2.423203 1.440328 13 C 4.016555 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439843 3.830028 15 C 3.745337 3.807491 5.653683 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927356 4.236829 17 C 1.715935 6.290644 9.527335 4.953487 5.854233 18 C 2.542637 6.303956 8.767378 4.042037 5.266849 19 C 8.187103 11.508036 12.167964 7.909057 9.045432 20 C 3.981206 7.579401 9.442995 4.702165 5.955625 21 C 4.702655 8.660636 10.779963 6.014866 6.926581 22 C 6.077075 9.883170 11.561200 6.894410 7.827727 23 C 6.762003 10.152053 11.140790 6.697970 7.882031 24 C 6.290519 9.251538 9.851673 5.549003 7.041899 25 C 4.973162 7.936312 8.932661 4.418845 6.031285 26 C 5.250959 2.377753 3.626516 2.353828 2.971197 27 C 6.422950 3.628301 2.350528 2.641935 3.577590 28 C 7.600971 4.084809 1.343788 4.028588 4.582852 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917151 2.347579 3.612445 4.792433 4.653297 31 C 5.584538 1.357130 4.071725 3.680850 3.646239 32 H 7.950046 6.917073 6.590181 4.692642 3.120632 33 H 6.755102 3.411739 4.766461 4.193431 2.135012 34 H 4.103586 4.773860 5.744245 0.976776 3.184115 35 H 2.854103 2.261192 6.240962 3.359508 4.114244 36 H 2.453038 7.201811 10.606801 6.015213 6.773030 37 H 4.428904 8.665779 11.306534 6.516454 7.169682 38 H 6.780367 10.743939 12.600897 7.913712 8.667935 39 H 7.116241 9.698031 9.693745 5.743771 7.382632 40 H 4.909280 7.322484 7.941111 3.581871 5.557716 41 H 6.564038 4.515820 2.594784 2.241729 3.684063 42 H 8.880979 4.509914 2.595691 5.985037 6.027200 43 H 7.355702 2.558905 4.512865 5.762481 5.393345 44 H 4.124488 2.311246 6.104767 3.362981 2.074409 45 H 3.460592 3.835982 6.737296 2.730095 2.041769 46 H 4.225117 4.648970 5.544245 2.590451 5.127828 47 H 3.521531 4.385085 6.631424 3.926340 5.936539 48 H 4.645025 3.482838 4.929888 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348823 0.000000 9 N 9.029071 11.077017 7.618973 0.000000 10 C 1.321310 1.358097 5.657644 9.762085 0.000000 11 C 2.204519 1.319944 5.597107 11.187968 2.084516 12 C 2.424593 3.593499 3.340500 9.959571 3.461156 13 C 3.273219 4.333058 2.940466 9.943083 4.231073 14 C 4.589385 5.835222 2.469043 10.024016 5.680773 15 C 5.696763 6.822402 3.159807 10.332149 6.695199 16 C 4.677203 6.377217 1.303263 8.881318 5.934405 17 C 5.943399 7.970659 2.304699 7.761209 7.263711 18 C 5.150924 7.275422 1.375945 6.857772 6.449183 19 C 8.095783 10.207896 6.473313 1.162879 8.917721 20 C 5.511321 7.742275 2.454619 5.390909 6.720178 21 C 6.393265 8.655135 3.724017 4.831616 7.565476 22 C 7.106705 9.356635 4.867432 3.508647 8.162120 23 C 7.044789 9.230720 5.076138 2.592529 7.992428 24 C 6.250205 8.375568 4.238421 3.511323 7.190613 25 C 5.433296 7.592198 2.857605 4.834383 6.514141 26 C 3.988634 4.244571 4.400542 11.270057 4.569792 27 C 4.324941 4.252572 5.167487 11.428363 4.621460 28 C 5.398128 4.793343 6.522824 12.739973 5.448414 29 C 6.099669 5.293827 7.193017 13.832572 6.152248 30 C 5.866552 5.283102 6.667066 13.710858 6.112845 31 C 4.880958 4.781065 5.333735 12.494645 5.373826 32 H 2.099694 2.149602 6.274283 9.437114 1.081367 33 H 3.231972 2.148492 6.090116 12.139924 3.144864 34 H 3.182514 4.908104 1.902351 8.094359 4.277824 35 H 5.081583 6.101702 3.318344 10.928126 6.122461 36 H 6.804459 8.862834 3.348067 7.720369 8.114272 37 H 6.752613 8.984425 4.064771 5.637614 7.959312 38 H 7.925840 10.163894 5.828669 3.486415 8.952651 39 H 6.529114 8.519933 4.881244 3.491907 7.336460 40 H 5.057323 7.087929 2.508649 5.651562 6.104422 41 H 4.100109 4.290293 4.914603 10.616406 4.393598 42 H 7.039240 6.003037 8.269765 14.831893 6.964416 43 H 6.670857 5.986898 7.427304 14.625820 6.902121 44 H 3.257206 3.977300 4.061075 10.898551 4.124785 45 H 2.509434 4.196489 2.737828 9.140744 3.748456 46 H 5.573921 6.819370 2.963691 9.587298 6.547155 47 H 6.605472 7.829787 3.475029 10.541240 7.670729 48 H 6.033843 6.809996 4.161066 11.277639 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805031 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152582 4.730163 4.783382 3.914721 4.694297 18 C 6.595221 4.327885 4.230248 3.663205 4.348724 19 C 10.230328 8.882758 8.860126 8.893532 9.232968 20 C 7.284062 5.294498 5.230217 4.917839 5.467520 21 C 8.259725 6.318197 6.466227 6.131151 6.767435 22 C 9.124396 7.394790 7.527902 7.325645 7.875348 23 C 9.120607 7.595165 7.562612 7.517966 7.907188 24 C 8.244746 6.768509 6.539461 6.571777 6.834388 25 C 7.283678 5.577546 5.289781 5.211592 5.526862 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530557 3.554585 2.528351 3.632796 3.691468 28 C 4.168902 4.687580 3.803897 4.786315 4.704177 29 C 4.503645 5.044316 4.345678 5.136569 5.145629 30 C 4.233928 4.364590 3.844057 4.426538 4.674101 31 C 3.585345 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508405 4.808386 5.814941 34 H 4.295599 2.645906 1.921542 2.493253 3.074593 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073356 5.684228 5.842375 4.953421 5.699915 37 H 8.504954 6.461494 6.755490 6.299478 7.055877 38 H 9.958041 8.250115 8.488262 8.260484 8.862089 39 H 8.495982 7.238703 6.887849 7.048131 7.168493 40 H 6.745900 5.109785 4.582067 4.582224 4.738122 41 H 3.809768 3.794615 2.720035 3.876126 3.841094 42 H 5.328231 6.089081 5.429933 6.190918 6.118173 43 H 4.911563 5.047596 4.693957 5.099723 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960960 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033515 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217204 6.712440 27 C 4.871202 7.219549 6.525797 10.442681 7.322252 28 C 6.131966 8.520193 7.885141 11.776862 8.707324 29 C 6.577224 8.976026 8.528788 12.829394 9.503762 30 C 5.863393 8.196858 7.934524 12.654992 9.048683 31 C 4.511670 6.824618 6.573915 11.416457 7.715002 32 H 6.717557 7.858986 6.955259 8.688546 7.011038 33 H 5.681830 7.573867 7.147676 11.152981 7.986325 34 H 2.438423 4.158149 3.134372 7.031790 3.726189 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940846 37 H 4.824679 2.748177 2.727460 4.585512 2.162159 38 H 6.863883 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892629 7.118913 6.249193 9.674096 6.856983 42 H 7.645509 10.047787 9.609156 13.845688 10.576908 43 H 6.507028 8.756780 8.636389 13.551734 9.826343 44 H 3.372595 5.092178 4.961937 9.806314 6.069305 45 H 2.548820 3.861800 3.477729 8.049270 4.410256 46 H 2.756492 4.803647 4.175088 8.525131 5.056955 47 H 2.704895 4.535579 4.423419 9.433462 5.598577 48 H 3.435119 5.728399 5.400114 10.195735 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973723 9.007548 8.961580 7.862368 6.660552 27 C 8.639139 9.535594 9.288874 8.078744 7.007689 28 C 10.025502 10.920470 10.649301 9.418997 8.374425 29 C 10.786267 11.782328 11.638443 10.462430 9.334670 30 C 10.268272 11.367153 11.386865 10.303460 9.083355 31 C 8.911385 10.036440 10.117918 9.085108 7.830562 32 H 7.761433 8.185170 7.909286 7.165171 6.686150 33 H 8.994895 9.944515 9.993464 9.095087 8.052665 34 H 5.046321 5.933763 5.780069 4.672025 3.486320 35 H 6.797129 8.063771 8.385360 7.525352 6.151708 36 H 2.940123 4.261123 5.278184 5.287467 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190156 8.970364 8.591799 7.330641 6.363146 42 H 11.865155 12.848930 12.675958 11.480410 10.375945 43 H 10.999979 12.151721 12.254727 11.216852 9.963308 44 H 7.014838 8.169443 8.490472 7.730016 6.501673 45 H 5.329033 6.429459 6.741454 6.042601 4.859301 46 H 6.421432 7.399890 7.262385 6.094718 4.867647 47 H 6.813355 7.961423 8.092921 7.109061 5.797992 48 H 7.821820 8.914319 8.894386 7.769393 6.492927 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454288 6.250319 7.045518 7.114159 33 H 3.003865 3.439701 3.809149 3.825690 3.427342 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098644 36 H 7.272081 8.294961 9.591130 10.017107 9.193431 37 H 8.274177 9.081187 10.453945 11.100067 10.457243 38 H 9.982909 10.554118 11.939685 12.772542 12.313106 39 H 8.090873 8.121494 9.406832 10.543285 10.526761 40 H 5.850877 6.085921 7.431111 8.438500 8.276080 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887285 4.937917 4.012280 45 H 3.452594 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687994 4.792464 5.498565 5.264549 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985635 4.160224 0.000000 34 H 4.430154 4.904156 4.871772 0.000000 35 H 2.818476 7.099682 4.746423 3.496034 0.000000 36 H 7.823067 8.658710 8.503202 5.196766 5.216679 37 H 9.077275 8.223441 9.177939 5.574822 6.812904 38 H 10.968052 8.931131 10.784779 6.955784 8.937268 39 H 9.386352 7.220410 9.367232 4.969283 8.062791 40 H 7.080889 6.347596 7.469300 2.716910 5.603331 41 H 3.370826 5.078891 4.003753 3.170887 4.529640 42 H 3.392104 7.810194 4.588067 6.932725 6.068787 43 H 2.137154 7.923254 3.976930 6.554193 4.568837 44 H 2.783448 5.160958 2.709671 3.634151 2.581676 45 H 4.090473 4.596336 3.803750 2.544766 3.047869 46 H 4.263417 7.280267 6.127761 2.638605 3.063296 47 H 4.439473 8.510897 6.752211 3.891697 2.521595 48 H 3.086874 7.768239 5.615352 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326238 0.000000 38 H 4.728687 2.465036 0.000000 39 H 6.301522 4.961917 4.303815 0.000000 40 H 4.753776 4.299855 4.961625 2.480204 0.000000 41 H 8.194102 8.743721 10.009869 7.271394 5.399477 42 H 11.085383 12.184627 13.843453 11.519445 9.460376 43 H 9.704464 11.105273 13.066687 11.492354 9.196620 44 H 5.979360 7.016399 8.971324 8.255856 6.075067 45 H 4.761638 5.419027 7.242108 6.629201 4.570201 46 H 5.819864 6.867585 8.431892 6.314256 3.972013 47 H 5.435421 7.015242 8.902930 7.514381 5.115290 48 H 6.733470 8.114481 9.912037 8.024183 5.638493 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526082 6.463852 6.099975 4.760914 4.392315 47 H 4.919927 6.935398 6.024055 4.927445 4.838894 48 H 3.562830 5.198340 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695045462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151276233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000003 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2942 2766. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000157 -0.000003239 -0.000002316 2 9 -0.000000396 -0.000001525 -0.000000988 3 9 0.000002452 0.000003108 0.000001569 4 8 0.000000690 0.000000902 0.000000382 5 7 -0.000002157 0.000000743 0.000001130 6 7 -0.000002329 0.000001516 0.000001563 7 7 -0.000002881 0.000002485 0.000002419 8 7 0.000000349 -0.000001010 -0.000000808 9 7 -0.000000343 0.000001678 0.000001159 10 6 -0.000002878 0.000002241 0.000002462 11 6 -0.000002343 0.000001238 0.000001455 12 6 -0.000001496 -0.000000445 0.000000117 13 6 0.000000409 0.000000045 -0.000000005 14 6 0.000000749 -0.000001510 -0.000000993 15 6 0.000002560 -0.000001004 -0.000001330 16 6 0.000000217 -0.000001636 -0.000001293 17 6 -0.000000606 -0.000002803 -0.000001831 18 6 0.000000005 -0.000001600 -0.000001246 19 6 -0.000000165 0.000001079 0.000000902 20 6 -0.000000141 -0.000000932 -0.000000585 21 6 -0.000000978 -0.000001410 -0.000000659 22 6 -0.000000925 -0.000000791 -0.000000301 23 6 -0.000000311 0.000000454 0.000000343 24 6 0.000000577 0.000000924 0.000000547 25 6 0.000000685 0.000000211 -0.000000007 26 6 0.000000647 0.000000303 0.000000135 27 6 0.000001529 0.000001505 0.000000628 28 6 0.000001805 0.000001980 0.000000842 29 6 0.000001456 0.000001215 0.000000531 30 6 0.000000816 0.000000020 -0.000000215 31 6 0.000000286 -0.000000283 -0.000000390 32 1 -0.000003170 0.000003164 0.000002998 33 1 -0.000002259 0.000000941 0.000001165 34 1 0.000000554 0.000000515 0.000000222 35 1 0.000000482 -0.000001975 -0.000001547 36 1 -0.000000949 -0.000003555 -0.000002164 37 1 -0.000001694 -0.000002251 -0.000001203 38 1 -0.000001684 -0.000001116 -0.000000384 39 1 0.000001227 0.000001821 0.000000978 40 1 0.000001270 0.000000639 0.000000128 41 1 0.000001692 0.000002116 0.000001107 42 1 0.000001774 0.000001568 0.000000701 43 1 0.000000450 -0.000000576 -0.000000501 44 1 -0.000001885 -0.000001011 -0.000000244 45 1 -0.000001800 -0.000000710 -0.000000071 46 1 0.000002944 -0.000000316 -0.000000983 47 1 0.000003003 -0.000001901 -0.000002097 48 1 0.000002919 -0.000000815 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001491 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 0.000000041 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 58 DE= -2.50D-11 DEPred=-1.32D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00320 0.00350 0.00399 0.00849 Eigenvalues --- 0.01015 0.01167 0.01438 0.01616 0.01648 Eigenvalues --- 0.01812 0.01888 0.02039 0.02065 0.02124 Eigenvalues --- 0.02126 0.02147 0.02170 0.02177 0.02190 Eigenvalues --- 0.02192 0.02199 0.02216 0.02218 0.02222 Eigenvalues --- 0.02238 0.02242 0.02268 0.02308 0.02475 Eigenvalues --- 0.02479 0.02511 0.02687 0.03278 0.04356 Eigenvalues --- 0.04593 0.04918 0.04961 0.05449 0.05532 Eigenvalues --- 0.05650 0.05867 0.05902 0.06219 0.07144 Eigenvalues --- 0.07406 0.08280 0.08708 0.09314 0.12579 Eigenvalues --- 0.14832 0.15221 0.15784 0.15910 0.15985 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16019 Eigenvalues --- 0.16036 0.16052 0.16213 0.16541 0.18466 Eigenvalues --- 0.19176 0.19865 0.21586 0.22016 0.22115 Eigenvalues --- 0.22818 0.22986 0.23314 0.23545 0.23859 Eigenvalues --- 0.24326 0.24622 0.24908 0.24972 0.24998 Eigenvalues --- 0.25029 0.25575 0.25733 0.25903 0.26678 Eigenvalues --- 0.26893 0.27592 0.29177 0.30584 0.30605 Eigenvalues --- 0.31150 0.33076 0.33760 0.34430 0.34497 Eigenvalues --- 0.34600 0.34636 0.34710 0.35007 0.35301 Eigenvalues --- 0.35363 0.35387 0.35434 0.35444 0.35464 Eigenvalues --- 0.35656 0.35940 0.35960 0.36208 0.36824 Eigenvalues --- 0.40312 0.41171 0.41346 0.42319 0.42474 Eigenvalues --- 0.43001 0.43863 0.45392 0.46219 0.46490 Eigenvalues --- 0.46546 0.46911 0.47032 0.47311 0.47717 Eigenvalues --- 0.47873 0.48092 0.48755 0.50318 0.50765 Eigenvalues --- 0.52073 0.52682 0.54095 0.55820 0.59009 Eigenvalues --- 0.64945 0.66994 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.93109568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63207828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.137049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974800 6.693974 2 9 0 -2.038127 10.787585 2.824715 3 9 0 2.440944 9.512462 0.035167 4 8 0 1.047967 8.396773 4.481102 5 7 0 1.087944 11.138989 5.108310 6 7 0 2.083358 10.848642 5.971076 7 7 0 2.747607 12.428230 4.491604 8 7 0 -0.526357 7.362085 6.472248 9 7 0 3.815192 4.285608 11.925226 10 6 0 3.051654 11.648977 5.561533 11 6 0 1.503441 12.072351 4.231496 12 6 0 -0.148080 10.400038 5.135558 13 6 0 -0.088707 9.166193 4.191895 14 6 0 -1.387572 8.313194 4.362778 15 6 0 -1.368399 7.090118 3.438880 16 6 0 -1.515884 7.867164 5.790907 17 6 0 -2.201036 7.295016 8.054205 18 6 0 -0.886083 7.039123 7.760470 19 6 0 3.019299 4.756717 11.220316 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087275 6.431124 10.051186 22 6 0 0.859985 5.870686 10.893295 23 6 0 2.038729 5.334187 10.354918 24 6 0 2.256665 5.367988 8.970766 25 6 0 1.300295 5.927592 8.137030 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189589 9.340263 2.017449 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366470 10.621247 0.122430 30 6 0 -0.777356 10.936644 0.850033 31 6 0 -0.915589 10.450051 2.140769 32 1 0 4.011455 11.675340 6.058969 33 1 0 0.873585 12.455468 3.441213 34 1 0 0.878917 7.970455 5.343521 35 1 0 -2.246653 8.942983 4.115819 36 1 0 -2.738713 7.101030 8.971624 37 1 0 -0.983910 6.867236 10.480749 38 1 0 0.701028 5.852566 11.966629 39 1 0 3.171253 4.953705 8.558864 40 1 0 1.460916 5.950236 7.064511 41 1 0 1.965241 8.729727 2.462910 42 1 0 0.512651 10.983697 -0.889367 43 1 0 -1.563614 11.555342 0.430266 44 1 0 -0.969564 11.061135 4.855775 45 1 0 -0.295173 10.072934 6.166294 46 1 0 -0.483388 6.483234 3.642201 47 1 0 -2.259510 6.476103 3.593538 48 1 0 -1.340541 7.402891 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404229 3.887236 5.496633 2.813314 0.000000 6 N 5.880668 5.185553 6.094937 3.050199 1.348895 7 N 7.594303 5.326676 5.334376 4.375103 2.190194 8 N 2.554237 5.227236 7.407091 2.741120 4.327967 9 N 9.347170 12.623643 13.060707 8.942830 10.043758 10 C 7.166388 5.842777 5.956374 3.969751 2.078860 11 C 6.565016 4.021488 5.004110 3.712092 1.346330 12 C 4.052353 3.010393 5.788335 2.423202 1.440328 13 C 4.016547 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901186 2.439844 3.830028 15 C 3.745350 3.807493 5.653681 2.938095 5.021351 16 C 1.737269 4.195223 7.175795 2.927355 4.236826 17 C 1.715935 6.290640 9.527330 4.953479 5.854213 18 C 2.542637 6.303956 8.767372 4.042031 5.266843 19 C 8.187102 11.508043 12.167956 7.909056 9.045450 20 C 3.981205 7.579403 9.442988 4.702160 5.955627 21 C 4.702656 8.660628 10.779943 6.014847 6.926555 22 C 6.077075 9.883165 11.561181 6.894394 7.827710 23 C 6.762002 10.152058 11.140782 6.697967 7.882045 24 C 6.290517 9.251553 9.851678 5.549016 7.041942 25 C 4.973160 7.936327 8.932667 4.418861 6.031326 26 C 5.250953 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641935 3.577592 28 C 7.600967 4.084810 1.343788 4.028588 4.582856 29 C 7.841915 3.621063 2.353818 4.940723 5.064344 30 C 6.917146 2.347579 3.612445 4.792433 4.653301 31 C 5.584532 1.357131 4.071725 3.680850 3.646241 32 H 7.950019 6.917077 6.590200 4.692645 3.120632 33 H 6.755084 3.411740 4.766450 4.193421 2.135012 34 H 4.103578 4.773862 5.744244 0.976776 3.184121 35 H 2.854103 2.261193 6.240961 3.359509 4.114245 36 H 2.453040 7.201806 10.606796 6.015205 6.773007 37 H 4.428905 8.665759 11.306504 6.516424 7.169627 38 H 6.780368 10.743928 12.600870 7.913689 8.667901 39 H 7.116238 9.698055 9.693762 5.743797 7.382699 40 H 4.909275 7.322508 7.941132 3.581909 5.557786 41 H 6.564034 4.515821 2.594784 2.241728 3.684065 42 H 8.880975 4.509914 2.595690 5.985037 6.027205 43 H 7.355697 2.558905 4.512865 5.762481 5.393348 44 H 4.124466 2.311247 6.104770 3.362980 2.074409 45 H 3.460566 3.835983 6.737298 2.730093 2.041768 46 H 4.225129 4.648972 5.544243 2.590451 5.127827 47 H 3.521553 4.385087 6.631421 3.926341 5.936538 48 H 4.645037 3.482840 4.929884 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383818 6.348827 0.000000 9 N 9.029096 11.077038 7.618972 0.000000 10 C 1.321310 1.358097 5.657650 9.762110 0.000000 11 C 2.204519 1.319944 5.597111 11.187987 2.084516 12 C 2.424592 3.593499 3.340508 9.959588 3.461156 13 C 3.273223 4.333057 2.940468 9.943086 4.231075 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822402 3.159797 10.332133 6.695202 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943375 7.970638 2.304699 7.761207 7.263686 18 C 5.150916 7.275414 1.375945 6.857771 6.449174 19 C 8.095805 10.207913 6.473312 1.162879 8.917742 20 C 5.511322 7.742274 2.454619 5.390908 6.720178 21 C 6.393231 8.655101 3.724014 4.831616 7.565438 22 C 7.106681 9.356610 4.867430 3.508647 8.162092 23 C 7.044805 9.230732 5.076137 2.592529 7.992443 24 C 6.250260 8.375616 4.238423 3.511323 7.190668 25 C 5.433348 7.592241 2.857608 4.834383 6.514191 26 C 3.988640 4.244573 4.400542 11.270058 4.569798 27 C 4.324951 4.252576 5.167484 11.428359 4.621470 28 C 5.398138 4.793349 6.522822 12.739969 5.448425 29 C 6.099678 5.293834 7.193015 13.832571 6.152259 30 C 5.866559 5.283108 6.667066 13.710860 6.112854 31 C 4.880963 4.781068 5.333736 12.494649 5.373832 32 H 2.099694 2.149602 6.274289 9.437142 1.081367 33 H 3.231972 2.148492 6.090119 12.139940 3.144864 34 H 3.182525 4.908108 1.902349 8.094360 4.277832 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804429 8.862807 3.348067 7.720365 8.114241 37 H 6.752546 8.984360 4.064765 5.637615 7.959241 38 H 7.925797 10.163849 5.828666 3.486415 8.952601 39 H 6.529199 8.520012 4.881248 3.491906 7.336550 40 H 5.057411 7.088006 2.508654 5.651563 6.104510 41 H 4.100119 4.290293 4.914599 10.616400 4.393607 42 H 7.039250 6.003045 8.269763 14.831890 6.964427 43 H 6.670863 5.986905 7.427304 14.625823 6.902128 44 H 3.257205 3.977301 4.061082 10.898569 4.124785 45 H 2.509431 4.196488 2.737837 9.140763 3.748453 46 H 5.573924 6.819369 2.963678 9.587276 6.547157 47 H 6.605474 7.829786 3.475019 10.541219 7.670730 48 H 6.033847 6.809996 4.161058 11.277622 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152564 4.730147 4.783375 3.914722 4.694305 18 C 6.595215 4.327882 4.230244 3.663204 4.348721 19 C 10.230344 8.882772 8.860129 8.893530 9.232952 20 C 7.284062 5.294502 5.230216 4.917837 5.467512 21 C 8.259698 6.318178 6.466212 6.131146 6.767432 22 C 9.124376 7.394779 7.527891 7.325641 7.875342 23 C 9.120619 7.595177 7.562613 7.517963 7.907174 24 C 8.244787 6.768542 6.539476 6.571778 6.834368 25 C 7.283716 5.577580 5.289797 5.211593 5.526844 26 C 3.187779 2.501882 1.520215 2.534913 3.003670 27 C 3.530554 3.554587 2.528351 3.632795 3.691466 28 C 4.168902 4.687582 3.803897 4.786314 4.704175 29 C 4.503647 5.044318 4.345678 5.136567 5.145628 30 C 4.233930 4.364591 3.844057 4.426537 4.674101 31 C 3.585345 3.091978 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156851 6.582597 7.538697 33 H 1.080761 2.852962 3.508399 4.808383 5.814936 34 H 4.295600 2.645911 1.921543 2.493250 3.074586 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073334 5.684210 5.842366 4.953422 5.699925 37 H 8.504898 6.461453 6.755463 6.299469 7.055879 38 H 9.958005 8.250092 8.488244 8.260478 8.862086 39 H 8.496048 7.238753 6.887874 7.048134 7.168468 40 H 6.745967 5.109840 4.582099 4.582228 4.738096 41 H 3.809762 3.794615 2.720035 3.876126 3.841092 42 H 5.328233 6.089083 5.429933 6.190917 6.118172 43 H 4.911566 5.047597 4.693958 5.099722 5.387773 44 H 2.743727 1.090947 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746395 4.181840 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451633 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720222 10.217204 6.712438 27 C 4.871200 7.219543 6.525792 10.442677 7.322247 28 C 6.131965 8.520188 7.885136 11.776857 8.707319 29 C 6.577223 8.976021 8.528784 12.829392 9.503758 30 C 5.863392 8.196854 7.934522 12.654994 9.048682 31 C 4.511669 6.824613 6.573913 11.416460 7.715001 32 H 6.717554 7.858960 6.955249 8.688569 7.011037 33 H 5.681826 7.573853 7.147671 11.152995 7.986326 34 H 2.438420 4.158141 3.134365 7.031790 3.726184 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824674 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674089 6.856976 42 H 7.645507 10.047783 9.609152 13.845685 10.576903 43 H 6.507027 8.756776 8.636387 13.551737 9.826342 44 H 3.372593 5.092163 4.961935 9.806330 6.069310 45 H 2.548817 3.861780 3.477726 8.049287 4.410262 46 H 2.756492 4.803653 4.175083 8.525110 5.056944 47 H 2.704896 4.535592 4.423417 9.433443 5.598568 48 H 3.435119 5.728405 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007536 8.961579 7.862380 6.660565 27 C 8.639121 9.535578 9.288869 8.078753 7.007700 28 C 10.025484 10.920454 10.649296 9.419005 8.374434 29 C 10.786251 11.782314 11.638440 10.462439 9.334679 30 C 10.268259 11.367142 11.386866 10.303472 9.083367 31 C 8.911373 10.036431 10.117920 9.085121 7.830575 32 H 7.761391 8.185138 7.909302 7.165232 6.686205 33 H 8.994871 9.944499 9.993474 9.095122 8.052697 34 H 5.046303 5.933749 5.780067 4.672038 3.486336 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970345 8.591792 7.330649 6.363155 42 H 11.865139 12.848916 12.675955 11.480418 10.375953 43 H 10.999968 12.151713 12.254729 11.216864 9.963320 44 H 7.014822 8.169434 8.490485 7.730048 6.501704 45 H 5.329014 6.429449 6.741469 6.042637 4.859339 46 H 6.421426 7.399880 7.262366 6.094692 4.867622 47 H 6.813358 7.961421 8.092904 7.109032 5.797964 48 H 7.821816 8.914311 8.894371 7.769374 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454300 6.250334 7.045532 7.114169 33 H 3.003857 3.439690 3.809139 3.825684 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045831 5.007389 5.058867 4.098643 36 H 7.272075 8.294956 9.591125 10.017102 9.193427 37 H 8.274150 9.081157 10.453916 11.100041 10.457220 38 H 9.982890 10.554095 11.939661 12.772521 12.313090 39 H 8.090896 8.121515 9.406851 10.543304 10.526782 40 H 5.850904 6.085946 7.431134 8.438521 8.276102 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959728 4.887287 4.937920 4.012283 45 H 3.452595 4.467017 5.684715 6.104647 5.407506 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011964 4.752237 5.686137 6.010539 5.442428 48 H 2.666319 3.208603 3.972328 4.292070 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904165 4.871770 0.000000 35 H 2.818476 7.099684 4.746423 3.496033 0.000000 36 H 7.823062 8.658675 8.503185 5.196756 5.216681 37 H 9.077251 8.223362 9.177891 5.574794 6.812898 38 H 10.968037 8.931073 10.784748 6.955764 8.937266 39 H 9.386375 7.220512 9.367287 4.969307 8.062797 40 H 7.080913 6.347691 7.469356 2.716949 5.603337 41 H 3.370826 5.078904 4.003740 3.170885 4.529639 42 H 3.392104 7.810209 4.588061 6.932724 6.068785 43 H 2.137154 7.923263 3.976930 6.554193 4.568836 44 H 2.783450 5.160957 2.709677 3.634155 2.581678 45 H 4.090474 4.596333 3.803752 2.544771 3.047869 46 H 4.263418 7.280271 6.127753 2.638596 3.063296 47 H 4.439473 8.510900 6.752207 3.891690 2.521595 48 H 3.086875 7.768244 5.615346 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743689 10.009843 7.271414 5.399504 42 H 11.085378 12.184600 13.843432 11.519463 9.460396 43 H 9.704461 11.105251 13.066672 11.492375 9.196641 44 H 5.979343 7.016361 8.971305 8.255903 6.075116 45 H 4.761615 5.418983 7.242086 6.629254 4.570260 46 H 5.819872 6.867585 8.431885 6.314224 3.971978 47 H 5.435438 7.015256 8.902934 7.514342 5.115247 48 H 6.733480 8.114480 9.912031 8.024160 5.638470 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933769 4.492468 0.000000 45 H 4.541886 7.159917 6.058753 1.774487 0.000000 46 H 3.526080 6.463851 6.099975 4.760915 4.392313 47 H 4.919925 6.935396 6.024055 4.927446 4.838893 48 H 3.562827 5.198338 4.597862 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696004052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152234657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 0.000011 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2988 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000271 -0.000003270 -0.000002110 2 9 -0.000000211 -0.000001578 -0.000001066 3 9 0.000002619 0.000003064 0.000001454 4 8 0.000000786 0.000000799 0.000000347 5 7 -0.000002002 0.000000868 0.000000889 6 7 -0.000002369 0.000001497 0.000001705 7 7 -0.000002866 0.000002387 0.000002314 8 7 0.000000444 -0.000001049 -0.000000702 9 7 -0.000000277 0.000001662 0.000001208 10 6 -0.000002883 0.000002285 0.000002403 11 6 -0.000002428 0.000001324 0.000001687 12 6 -0.000001515 -0.000000555 0.000000063 13 6 0.000000300 0.000000078 -0.000000244 14 6 0.000000733 -0.000001549 -0.000001128 15 6 0.000002571 -0.000000927 -0.000001308 16 6 0.000000395 -0.000001624 -0.000001371 17 6 -0.000000593 -0.000002813 -0.000001961 18 6 -0.000000123 -0.000001623 -0.000000964 19 6 -0.000000167 0.000001062 0.000000931 20 6 -0.000000118 -0.000000937 -0.000000586 21 6 -0.000001060 -0.000001366 -0.000000861 22 6 -0.000001059 -0.000000753 -0.000000264 23 6 -0.000000235 0.000000420 0.000000303 24 6 0.000000678 0.000000923 0.000000504 25 6 0.000000501 0.000000338 0.000000026 26 6 0.000000613 0.000000375 0.000000032 27 6 0.000001465 0.000001548 0.000000705 28 6 0.000001736 0.000001912 0.000001122 29 6 0.000001496 0.000001250 0.000000400 30 6 0.000000691 0.000000046 -0.000000072 31 6 0.000000219 -0.000000352 -0.000000173 32 1 -0.000003163 0.000003152 0.000002986 33 1 -0.000002231 0.000000924 0.000001235 34 1 0.000000553 0.000000517 0.000000275 35 1 0.000000471 -0.000001939 -0.000001519 36 1 -0.000000912 -0.000003509 -0.000002304 37 1 -0.000001641 -0.000002342 -0.000001189 38 1 -0.000001704 -0.000001141 -0.000000334 39 1 0.000001253 0.000001834 0.000000959 40 1 0.000001323 0.000000636 0.000000132 41 1 0.000001664 0.000002124 0.000001038 42 1 0.000001769 0.000001597 0.000000632 43 1 0.000000449 -0.000000555 -0.000000539 44 1 -0.000001913 -0.000000999 -0.000000284 45 1 -0.000001829 -0.000000679 0.000000016 46 1 0.000002953 -0.000000331 -0.000000976 47 1 0.000002982 -0.000001911 -0.000002097 48 1 0.000002907 -0.000000821 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003509 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000042 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 59 DE= 3.14D-11 DEPred=-1.14D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00324 0.00356 0.00395 0.00858 Eigenvalues --- 0.01008 0.01164 0.01431 0.01628 0.01652 Eigenvalues --- 0.01815 0.01889 0.02043 0.02065 0.02122 Eigenvalues --- 0.02126 0.02145 0.02170 0.02183 0.02188 Eigenvalues --- 0.02192 0.02199 0.02216 0.02218 0.02222 Eigenvalues --- 0.02236 0.02242 0.02260 0.02310 0.02467 Eigenvalues --- 0.02478 0.02511 0.02683 0.03276 0.04323 Eigenvalues --- 0.04626 0.04902 0.04959 0.05452 0.05532 Eigenvalues --- 0.05647 0.05873 0.05909 0.06219 0.07042 Eigenvalues --- 0.07399 0.08282 0.08752 0.09321 0.12594 Eigenvalues --- 0.14832 0.15318 0.15788 0.15910 0.15986 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16019 Eigenvalues --- 0.16035 0.16053 0.16229 0.16566 0.18435 Eigenvalues --- 0.19165 0.19911 0.21565 0.22018 0.22145 Eigenvalues --- 0.22772 0.22983 0.23304 0.23545 0.23860 Eigenvalues --- 0.24378 0.24643 0.24907 0.24976 0.25003 Eigenvalues --- 0.25035 0.25575 0.25738 0.25908 0.26696 Eigenvalues --- 0.26908 0.27639 0.29199 0.30597 0.30625 Eigenvalues --- 0.31149 0.33113 0.33765 0.34430 0.34496 Eigenvalues --- 0.34607 0.34639 0.34721 0.35005 0.35297 Eigenvalues --- 0.35363 0.35387 0.35433 0.35446 0.35467 Eigenvalues --- 0.35658 0.35942 0.35958 0.36207 0.36838 Eigenvalues --- 0.40570 0.41156 0.41317 0.42317 0.42466 Eigenvalues --- 0.42994 0.43914 0.45392 0.46194 0.46515 Eigenvalues --- 0.46589 0.46909 0.47035 0.47314 0.47697 Eigenvalues --- 0.47872 0.48093 0.48716 0.50255 0.50776 Eigenvalues --- 0.52276 0.52689 0.54068 0.55842 0.59010 Eigenvalues --- 0.65025 0.66936 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.50730879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61466138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 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0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.085139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974783 6.693969 2 9 0 -2.038124 10.787593 2.824722 3 9 0 2.440935 9.512460 0.035160 4 8 0 1.047964 8.396763 4.481095 5 7 0 1.087956 11.138979 5.108307 6 7 0 2.083375 10.848621 5.971065 7 7 0 2.747622 12.428214 4.491597 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815199 4.285637 11.925238 10 6 0 3.051673 11.648953 5.561519 11 6 0 1.503453 12.072344 4.231496 12 6 0 -0.148070 10.400034 5.135558 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368412 7.090123 3.438879 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201044 7.294999 8.054200 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019303 4.756739 11.220326 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087295 6.431094 10.051185 22 6 0 0.859967 5.870663 10.893296 23 6 0 2.038730 5.334201 10.354926 24 6 0 2.256684 5.368032 8.970777 25 6 0 1.300310 5.927629 8.137038 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017444 28 6 0 1.330590 9.824671 0.724671 29 6 0 0.366466 10.621253 0.122431 30 6 0 -0.777358 10.936652 0.850038 31 6 0 -0.915589 10.450056 2.140773 32 1 0 4.011478 11.675307 6.058947 33 1 0 0.873593 12.455470 3.441221 34 1 0 0.878917 7.970451 5.343518 35 1 0 -2.246654 8.942991 4.115825 36 1 0 -2.738724 7.101005 8.971615 37 1 0 -0.983946 6.867177 10.480745 38 1 0 0.700997 5.852520 11.966628 39 1 0 3.171286 4.953778 8.558878 40 1 0 1.460945 5.950294 7.064521 41 1 0 1.965234 8.729719 2.462901 42 1 0 0.512645 10.983706 -0.889365 43 1 0 -1.563614 11.555355 0.430275 44 1 0 -0.969552 11.061135 4.855778 45 1 0 -0.295163 10.072929 6.166294 46 1 0 -0.483403 6.483234 3.642195 47 1 0 -2.259525 6.476112 3.593538 48 1 0 -1.340557 7.402898 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790771 0.000000 5 N 5.404248 3.887236 5.496629 2.813315 0.000000 6 N 5.880688 5.185552 6.094928 3.050195 1.348895 7 N 7.594321 5.326675 5.334371 4.375105 2.190194 8 N 2.554237 5.227234 7.407095 2.741120 4.327961 9 N 9.347172 12.623637 13.060713 8.942830 10.043739 10 C 7.166408 5.842776 5.956363 3.969749 2.078860 11 C 6.565033 4.021488 5.004111 3.712097 1.346330 12 C 4.052370 3.010393 5.788333 2.423203 1.440328 13 C 4.016554 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439843 3.830028 15 C 3.745339 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195223 7.175797 2.927356 4.236828 17 C 1.715935 6.290643 9.527334 4.953485 5.854229 18 C 2.542637 6.303956 8.767378 4.042036 5.266847 19 C 8.187103 11.508037 12.167963 7.909057 9.045433 20 C 3.981206 7.579401 9.442994 4.702164 5.955624 21 C 4.702655 8.660634 10.779959 6.014862 6.926575 22 C 6.077075 9.883168 11.561196 6.894407 7.827722 23 C 6.762003 10.152053 11.140789 6.697969 7.882032 24 C 6.290519 9.251541 9.851674 5.549005 7.041905 25 C 4.973162 7.936315 8.932663 4.418848 6.031291 26 C 5.250957 2.377753 3.626516 2.353828 2.971198 27 C 6.422949 3.628301 2.350528 2.641935 3.577590 28 C 7.600971 4.084809 1.343788 4.028588 4.582853 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917150 2.347579 3.612445 4.792433 4.653298 31 C 5.584536 1.357130 4.071725 3.680850 3.646239 32 H 7.950040 6.917075 6.590185 4.692641 3.120632 33 H 6.755099 3.411741 4.766458 4.193428 2.135012 34 H 4.103585 4.773861 5.744245 0.976776 3.184116 35 H 2.854103 2.261192 6.240962 3.359508 4.114245 36 H 2.453039 7.201810 10.606801 6.015212 6.773025 37 H 4.428904 8.665774 11.306529 6.516448 7.169670 38 H 6.780367 10.743936 12.600892 7.913707 8.667927 39 H 7.116240 9.698036 9.693749 5.743776 7.382643 40 H 4.909279 7.322489 7.941116 3.581879 5.557728 41 H 6.564037 4.515820 2.594784 2.241729 3.684063 42 H 8.880978 4.509914 2.595691 5.985038 6.027201 43 H 7.355701 2.558905 4.512865 5.762481 5.393346 44 H 4.124484 2.311246 6.104767 3.362981 2.074409 45 H 3.460587 3.835982 6.737297 2.730095 2.041769 46 H 4.225119 4.648970 5.544246 2.590451 5.127828 47 H 3.521535 4.385085 6.631425 3.926340 5.936539 48 H 4.645027 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348823 0.000000 9 N 9.029072 11.077017 7.618973 0.000000 10 C 1.321310 1.358097 5.657644 9.762086 0.000000 11 C 2.204519 1.319944 5.597107 11.187968 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273220 4.333058 2.940467 9.943083 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159805 10.332147 6.695199 16 C 4.677202 6.377216 1.303263 8.881318 5.934403 17 C 5.943394 7.970655 2.304699 7.761209 7.263705 18 C 5.150921 7.275419 1.375945 6.857772 6.449180 19 C 8.095784 10.207895 6.473313 1.162879 8.917721 20 C 5.511319 7.742273 2.454619 5.390909 6.720176 21 C 6.393257 8.655127 3.724017 4.831616 7.565466 22 C 7.106698 9.356627 4.867432 3.508647 8.162111 23 C 7.044789 9.230719 5.076138 2.592529 7.992427 24 C 6.250213 8.375575 4.238422 3.511323 7.190620 25 C 5.433304 7.592204 2.857606 4.834383 6.514148 26 C 3.988636 4.244572 4.400542 11.270057 4.569794 27 C 4.324943 4.252573 5.167487 11.428362 4.621462 28 C 5.398130 4.793344 6.522824 12.739972 5.448416 29 C 6.099671 5.293829 7.193017 13.832572 6.152251 30 C 5.866554 5.283104 6.667066 13.710858 6.112848 31 C 4.880960 4.781066 5.333735 12.494645 5.373828 32 H 2.099694 2.149602 6.274282 9.437114 1.081367 33 H 3.231972 2.148492 6.090117 12.139924 3.144864 34 H 3.182515 4.908104 1.902351 8.094359 4.277824 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804452 8.862828 3.348067 7.720369 8.114265 37 H 6.752598 8.984411 4.064770 5.637614 7.959296 38 H 7.925829 10.163883 5.828669 3.486415 8.952638 39 H 6.529128 8.519945 4.881245 3.491907 7.336474 40 H 5.057338 7.087942 2.508650 5.651562 6.104437 41 H 4.100111 4.290292 4.914603 10.616404 4.393599 42 H 7.039242 6.003039 8.269765 14.831892 6.964418 43 H 6.670859 5.986901 7.427304 14.625820 6.902123 44 H 3.257206 3.977300 4.061076 10.898554 4.124785 45 H 2.509433 4.196489 2.737829 9.140747 3.748455 46 H 5.573920 6.819369 2.963689 9.587295 6.547154 47 H 6.605472 7.829787 3.475027 10.541237 7.670728 48 H 6.033844 6.809996 4.161064 11.277637 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481447 17 C 7.152579 4.730160 4.783381 3.914721 4.694299 18 C 6.595219 4.327885 4.230247 3.663205 4.348723 19 C 10.230328 8.882760 8.860127 8.893532 9.232965 20 C 7.284061 5.294498 5.230217 4.917839 5.467519 21 C 8.259719 6.318193 6.466224 6.131150 6.767435 22 C 9.124390 7.394788 7.527900 7.325644 7.875347 23 C 9.120607 7.595167 7.562612 7.517965 7.907186 24 C 8.244752 6.768514 6.539464 6.571778 6.834385 25 C 7.283684 5.577553 5.289784 5.211592 5.526859 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632796 3.691468 28 C 4.168902 4.687580 3.803897 4.786315 4.704178 29 C 4.503646 5.044316 4.345678 5.136569 5.145630 30 C 4.233929 4.364590 3.844057 4.426538 4.674102 31 C 3.585346 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508403 4.808386 5.814941 34 H 4.295598 2.645907 1.921542 2.493253 3.074591 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073352 5.684225 5.842373 4.953421 5.699917 37 H 8.504942 6.461486 6.755485 6.299476 7.055878 38 H 9.958032 8.250110 8.488259 8.260483 8.862089 39 H 8.495993 7.238712 6.887854 7.048132 7.168488 40 H 6.745912 5.109796 4.582073 4.582225 4.738118 41 H 3.809766 3.794614 2.720035 3.876127 3.841094 42 H 5.328232 6.089081 5.429933 6.190919 6.118174 43 H 4.911564 5.047596 4.693957 5.099723 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720225 10.217203 6.712440 27 C 4.871202 7.219548 6.525796 10.442680 7.322252 28 C 6.131966 8.520192 7.885140 11.776861 8.707324 29 C 6.577224 8.976025 8.528788 12.829393 9.503761 30 C 5.863393 8.196857 7.934524 12.654992 9.048683 31 C 4.511670 6.824617 6.573915 11.416457 7.715002 32 H 6.717555 7.858980 6.955255 8.688545 7.011036 33 H 5.681829 7.573865 7.147675 11.152981 7.986325 34 H 2.438422 4.158147 3.134370 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679262 4.596059 2.151553 41 H 4.892629 7.118912 6.249192 9.674095 6.856982 42 H 7.645509 10.047786 9.609155 13.845687 10.576907 43 H 6.507028 8.756779 8.636388 13.551735 9.826343 44 H 3.372595 5.092176 4.961938 9.806316 6.069306 45 H 2.548819 3.861796 3.477729 8.049273 4.410257 46 H 2.756492 4.803649 4.175087 8.525128 5.056954 47 H 2.704895 4.535581 4.423419 9.433460 5.598575 48 H 3.435119 5.728400 5.400114 10.195732 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961580 7.862370 6.660554 27 C 8.639136 9.535591 9.288873 8.078746 7.007692 28 C 10.025499 10.920467 10.649300 9.418999 8.374428 29 C 10.786264 11.782325 11.638442 10.462432 9.334672 30 C 10.268269 11.367151 11.386865 10.303463 9.083358 31 C 8.911382 10.036438 10.117918 9.085110 7.830565 32 H 7.761422 8.185160 7.909285 7.165178 6.686157 33 H 8.994889 9.944511 9.993464 9.095092 8.052670 34 H 5.046317 5.933760 5.780068 4.672027 3.486323 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970361 8.591798 7.330643 6.363148 42 H 11.865152 12.848927 12.675958 11.480412 10.375947 43 H 10.999977 12.151719 12.254727 11.216854 9.963311 44 H 7.014835 8.169441 8.490475 7.730022 6.501679 45 H 5.329029 6.429457 6.741457 6.042607 4.859309 46 H 6.421431 7.399889 7.262382 6.094714 4.867643 47 H 6.813356 7.961423 8.092918 7.109056 5.797987 48 H 7.821819 8.914317 8.894383 7.769390 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454290 6.250322 7.045521 7.114162 33 H 3.003864 3.439698 3.809146 3.825689 3.427342 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098644 36 H 7.272080 8.294961 9.591130 10.017106 9.193431 37 H 8.274171 9.081181 10.453939 11.100062 10.457239 38 H 9.982905 10.554113 11.939680 12.772538 12.313103 39 H 8.090878 8.121498 9.406836 10.543289 10.526766 40 H 5.850882 6.085926 7.431116 8.438505 8.276084 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452595 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687994 4.792465 5.498565 5.264550 47 H 4.011964 4.752239 5.686139 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985636 4.160224 0.000000 34 H 4.430154 4.904156 4.871771 0.000000 35 H 2.818476 7.099682 4.746424 3.496034 0.000000 36 H 7.823066 8.658701 8.503199 5.196764 5.216679 37 H 9.077270 8.223423 9.177929 5.574817 6.812903 38 H 10.968049 8.931116 10.784772 6.955780 8.937268 39 H 9.386357 7.220425 9.367241 4.969288 8.062792 40 H 7.080894 6.347611 7.469310 2.716918 5.603332 41 H 3.370826 5.078893 4.003749 3.170887 4.529640 42 H 3.392104 7.810197 4.588065 6.932725 6.068787 43 H 2.137154 7.923257 3.976931 6.554193 4.568837 44 H 2.783448 5.160958 2.709672 3.634151 2.581677 45 H 4.090473 4.596335 3.803750 2.544767 3.047868 46 H 4.263417 7.280266 6.127759 2.638603 3.063296 47 H 4.439473 8.510897 6.752211 3.891696 2.521596 48 H 3.086875 7.768239 5.615351 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743715 10.009864 7.271398 5.399483 42 H 11.085382 12.184621 13.843449 11.519449 9.460381 43 H 9.704464 11.105269 13.066684 11.492358 9.196624 44 H 5.979358 7.016392 8.971320 8.255865 6.075077 45 H 4.761633 5.419019 7.242103 6.629211 4.570213 46 H 5.819866 6.867586 8.431891 6.314251 3.972006 47 H 5.435424 7.015245 8.902931 7.514374 5.115282 48 H 6.733472 8.114481 9.912036 8.024179 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933765 4.492465 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760914 4.392314 47 H 4.919926 6.935399 6.024055 4.927446 4.838894 48 H 3.562830 5.198341 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695528182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151758923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000009 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1643 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000193 -0.000003218 -0.000002305 2 9 -0.000000419 -0.000001511 -0.000000973 3 9 0.000002465 0.000003106 0.000001567 4 8 0.000000702 0.000000905 0.000000398 5 7 -0.000002201 0.000000746 0.000001118 6 7 -0.000002325 0.000001454 0.000001582 7 7 -0.000002902 0.000002414 0.000002448 8 7 0.000000310 -0.000000965 -0.000000853 9 7 -0.000000332 0.000001679 0.000001169 10 6 -0.000002837 0.000002363 0.000002418 11 6 -0.000002311 0.000001272 0.000001428 12 6 -0.000001490 -0.000000385 0.000000126 13 6 0.000000290 -0.000000059 -0.000000057 14 6 0.000000806 -0.000001363 -0.000001011 15 6 0.000002538 -0.000001053 -0.000001365 16 6 0.000000307 -0.000001707 -0.000001311 17 6 -0.000000568 -0.000002822 -0.000001817 18 6 -0.000000005 -0.000001617 -0.000001170 19 6 -0.000000005 0.000000966 0.000001052 20 6 -0.000000145 -0.000000923 -0.000000618 21 6 -0.000001009 -0.000001391 -0.000000728 22 6 -0.000001091 -0.000000704 -0.000000222 23 6 -0.000000330 0.000000477 0.000000271 24 6 0.000000580 0.000000934 0.000000360 25 6 0.000000636 0.000000242 0.000000010 26 6 0.000000692 0.000000319 0.000000124 27 6 0.000001460 0.000001523 0.000000683 28 6 0.000001812 0.000001967 0.000000854 29 6 0.000001460 0.000001216 0.000000521 30 6 0.000000783 0.000000032 -0.000000199 31 6 0.000000362 -0.000000339 -0.000000393 32 1 -0.000003187 0.000003154 0.000003007 33 1 -0.000002252 0.000000928 0.000001190 34 1 0.000000575 0.000000506 0.000000206 35 1 0.000000481 -0.000002009 -0.000001527 36 1 -0.000000948 -0.000003544 -0.000002173 37 1 -0.000001680 -0.000002256 -0.000001186 38 1 -0.000001667 -0.000001122 -0.000000339 39 1 0.000001257 0.000001794 0.000000986 40 1 0.000001274 0.000000627 0.000000136 41 1 0.000001699 0.000002119 0.000001095 42 1 0.000001777 0.000001570 0.000000689 43 1 0.000000446 -0.000000572 -0.000000502 44 1 -0.000001880 -0.000001015 -0.000000235 45 1 -0.000001806 -0.000000713 -0.000000063 46 1 0.000002945 -0.000000318 -0.000000980 47 1 0.000003007 -0.000001894 -0.000002094 48 1 0.000002920 -0.000000812 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000045 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 60 DE= 3.55D-11 DEPred=-8.09D-12 R=-4.39D+00 Trust test=-4.39D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00266 0.00311 0.00339 0.00401 0.00845 Eigenvalues --- 0.01022 0.01173 0.01445 0.01606 0.01648 Eigenvalues --- 0.01812 0.01888 0.02039 0.02065 0.02124 Eigenvalues --- 0.02125 0.02150 0.02170 0.02176 0.02191 Eigenvalues --- 0.02193 0.02200 0.02215 0.02218 0.02222 Eigenvalues --- 0.02239 0.02242 0.02278 0.02308 0.02478 Eigenvalues --- 0.02483 0.02511 0.02694 0.03281 0.04375 Eigenvalues --- 0.04580 0.04926 0.04974 0.05446 0.05534 Eigenvalues --- 0.05652 0.05863 0.05922 0.06223 0.07184 Eigenvalues --- 0.07406 0.08280 0.08666 0.09328 0.12590 Eigenvalues --- 0.14822 0.15197 0.15791 0.15913 0.15986 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16019 Eigenvalues --- 0.16039 0.16054 0.16208 0.16548 0.18447 Eigenvalues --- 0.19189 0.19854 0.21632 0.22010 0.22116 Eigenvalues --- 0.22848 0.22987 0.23320 0.23545 0.23858 Eigenvalues --- 0.24283 0.24623 0.24908 0.24969 0.24998 Eigenvalues --- 0.25024 0.25569 0.25732 0.25901 0.26705 Eigenvalues --- 0.26927 0.27512 0.29181 0.30588 0.30621 Eigenvalues --- 0.31163 0.33052 0.33786 0.34427 0.34497 Eigenvalues --- 0.34600 0.34631 0.34720 0.35009 0.35299 Eigenvalues --- 0.35363 0.35387 0.35435 0.35448 0.35466 Eigenvalues --- 0.35658 0.35939 0.35961 0.36215 0.36838 Eigenvalues --- 0.40378 0.41237 0.41367 0.42330 0.42449 Eigenvalues --- 0.42999 0.43880 0.45395 0.46104 0.46512 Eigenvalues --- 0.46552 0.46914 0.47036 0.47316 0.47712 Eigenvalues --- 0.47877 0.48128 0.48775 0.50320 0.50797 Eigenvalues --- 0.52078 0.52686 0.54095 0.55812 0.58997 Eigenvalues --- 0.64994 0.66946 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.22373694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66072618D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00002 0.00002 1.24105 D6 -0.87300 0.00000 0.00000 0.00002 0.00002 -0.87299 D7 -2.97822 -0.00000 0.00000 0.00002 0.00002 -2.97820 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00000 -0.00000 -3.04850 D13 0.09834 -0.00000 0.00000 -0.00000 -0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00001 -0.00001 -1.57563 D15 2.56756 -0.00000 0.00000 -0.00001 -0.00001 2.56754 D16 0.51698 -0.00000 0.00000 -0.00001 -0.00001 0.51697 D17 1.45053 -0.00000 0.00000 -0.00001 -0.00001 1.45052 D18 -0.68948 -0.00000 0.00000 -0.00001 -0.00001 -0.68950 D19 -2.74006 -0.00000 0.00000 -0.00001 -0.00001 -2.74007 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 0.01449 D29 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0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.891061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996077 7.974811 6.693977 2 9 0 -2.038128 10.787581 2.824710 3 9 0 2.440950 9.512464 0.035171 4 8 0 1.047969 8.396779 4.481106 5 7 0 1.087936 11.138995 5.108311 6 7 0 2.083347 10.848655 5.971084 7 7 0 2.747596 12.428240 4.491609 8 7 0 -0.526356 7.362082 6.472245 9 7 0 3.815188 4.285589 11.925220 10 6 0 3.051642 11.648994 5.561543 11 6 0 1.503433 12.072355 4.231496 12 6 0 -0.148085 10.400040 5.135558 13 6 0 -0.088707 9.166194 4.191896 14 6 0 -1.387570 8.313192 4.362776 15 6 0 -1.368391 7.090115 3.438880 16 6 0 -1.515882 7.867164 5.790906 17 6 0 -2.201030 7.295028 8.054209 18 6 0 -0.886080 7.039126 7.760470 19 6 0 3.019296 4.756702 11.220310 20 6 0 0.115071 6.461040 8.663558 21 6 0 -0.087262 6.431143 10.051186 22 6 0 0.859996 5.870701 10.893294 23 6 0 2.038727 5.334177 10.354914 24 6 0 2.256653 5.367959 8.970760 25 6 0 1.300284 5.927569 8.137024 26 6 0 0.048407 9.649377 2.757047 27 6 0 1.189593 9.340265 2.017451 28 6 0 1.330600 9.824671 0.724676 29 6 0 0.366473 10.621244 0.122429 30 6 0 -0.777356 10.936639 0.850030 31 6 0 -0.915588 10.450047 2.140767 32 1 0 4.011440 11.675362 6.058983 33 1 0 0.873580 12.455467 3.441209 34 1 0 0.878916 7.970455 5.343522 35 1 0 -2.246652 8.942978 4.115815 36 1 0 -2.738705 7.101046 8.971630 37 1 0 -0.983887 6.867275 10.480751 38 1 0 0.701049 5.852597 11.966630 39 1 0 3.171231 4.953657 8.558855 40 1 0 1.460897 5.950198 7.064504 41 1 0 1.965245 8.729732 2.462915 42 1 0 0.512654 10.983692 -0.889368 43 1 0 -1.563615 11.555334 0.430261 44 1 0 -0.969572 11.061134 4.855774 45 1 0 -0.295179 10.072935 6.166293 46 1 0 -0.483379 6.483233 3.642205 47 1 0 -2.259501 6.476097 3.593537 48 1 0 -1.340531 7.402886 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878582 0.000000 3 F 8.733002 5.428590 0.000000 4 O 4.629165 4.240705 4.790771 0.000000 5 N 5.404217 3.887236 5.496636 2.813313 0.000000 6 N 5.880655 5.185552 6.094944 3.050202 1.348895 7 N 7.594290 5.326675 5.334381 4.375102 2.190194 8 N 2.554237 5.227237 7.407089 2.741119 4.327970 9 N 9.347170 12.623647 13.060705 8.942830 10.043770 10 C 7.166375 5.842777 5.956382 3.969754 2.078860 11 C 6.565004 4.021486 5.004111 3.712090 1.346330 12 C 4.052341 3.010393 5.788336 2.423202 1.440328 13 C 4.016542 2.880683 4.878260 1.402738 2.473105 14 C 2.852419 2.985209 5.901185 2.439844 3.830027 15 C 3.745358 3.807494 5.653679 2.938095 5.021352 16 C 1.737269 4.195222 7.175793 2.927354 4.236824 17 C 1.715936 6.290637 9.527327 4.953475 5.854203 18 C 2.542637 6.303955 8.767369 4.042028 5.266840 19 C 8.187102 11.508047 12.167954 7.909056 9.045460 20 C 3.981205 7.579404 9.442984 4.702157 5.955628 21 C 4.702656 8.660622 10.779933 6.014837 6.926541 22 C 6.077075 9.883161 11.561171 6.894386 7.827701 23 C 6.762001 10.152060 11.140779 6.697966 7.882053 24 C 6.290516 9.251560 9.851681 5.549023 7.041965 25 C 4.973159 7.936334 8.932671 4.418869 6.031348 26 C 5.250949 2.377754 3.626516 2.353828 2.971199 27 C 6.422943 3.628301 2.350528 2.641935 3.577594 28 C 7.600965 4.084810 1.343788 4.028588 4.582859 29 C 7.841912 3.621063 2.353818 4.940723 5.064346 30 C 6.917143 2.347579 3.612445 4.792433 4.653302 31 C 5.584528 1.357131 4.071724 3.680850 3.646241 32 H 7.950006 6.917077 6.590210 4.692650 3.120632 33 H 6.755074 3.411738 4.766446 4.193417 2.135012 34 H 4.103574 4.773862 5.744243 0.976776 3.184126 35 H 2.854103 2.261193 6.240959 3.359509 4.114245 36 H 2.453041 7.201803 10.606793 6.015200 6.772994 37 H 4.428906 8.665748 11.306488 6.516407 7.169599 38 H 6.780369 10.743922 12.600857 7.913677 8.667885 39 H 7.116237 9.698067 9.693772 5.743811 7.382735 40 H 4.909273 7.322519 7.941143 3.581928 5.557824 41 H 6.564031 4.515821 2.594784 2.241729 3.684066 42 H 8.880973 4.509914 2.595690 5.985038 6.027207 43 H 7.355694 2.558905 4.512865 5.762481 5.393349 44 H 4.124452 2.311247 6.104772 3.362980 2.074409 45 H 3.460553 3.835983 6.737298 2.730092 2.041768 46 H 4.225136 4.648973 5.544243 2.590452 5.127828 47 H 3.521564 4.385087 6.631419 3.926341 5.936538 48 H 4.645044 3.482842 4.929882 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383823 6.348830 0.000000 9 N 9.029111 11.077053 7.618972 0.000000 10 C 1.321310 1.358097 5.657655 9.762127 0.000000 11 C 2.204519 1.319944 5.597113 11.187999 2.084516 12 C 2.424592 3.593499 3.340511 9.959596 3.461156 13 C 3.273225 4.333058 2.940468 9.943088 4.231078 14 C 4.589388 5.835222 2.469040 10.024012 5.680776 15 C 5.696769 6.822402 3.159793 10.332125 6.695204 16 C 4.677200 6.377212 1.303263 8.881317 5.934401 17 C 5.943363 7.970627 2.304699 7.761207 7.263674 18 C 5.150913 7.275411 1.375945 6.857771 6.449171 19 C 8.095818 10.207926 6.473312 1.162879 8.917757 20 C 5.511324 7.742275 2.454619 5.390908 6.720179 21 C 6.393215 8.655085 3.724013 4.831617 7.565420 22 C 7.106671 9.356599 4.867429 3.508648 8.162080 23 C 7.044816 9.230741 5.076137 2.592529 7.992454 24 C 6.250290 8.375643 4.238424 3.511323 7.190700 25 C 5.433376 7.592266 2.857609 4.834383 6.514220 26 C 3.988644 4.244574 4.400541 11.270060 4.569801 27 C 4.324956 4.252578 5.167483 11.428358 4.621476 28 C 5.398144 4.793353 6.522820 12.739968 5.448432 29 C 6.099683 5.293837 7.193014 13.832571 6.152265 30 C 5.866562 5.283110 6.667065 13.710862 6.112857 31 C 4.880965 4.781069 5.333736 12.494651 5.373834 32 H 2.099694 2.149602 6.274294 9.437161 1.081367 33 H 3.231972 2.148492 6.090121 12.139950 3.144864 34 H 3.182533 4.908112 1.902347 8.094360 4.277840 35 H 5.081586 6.101703 3.318345 10.928128 6.122464 36 H 6.804413 8.862792 3.348067 7.720363 8.114225 37 H 6.752512 8.984327 4.064762 5.637616 7.959205 38 H 7.925776 10.163827 5.828665 3.486415 8.952578 39 H 6.529246 8.520056 4.881250 3.491906 7.336601 40 H 5.057459 7.088047 2.508656 5.651564 6.104559 41 H 4.100126 4.290296 4.914597 10.616398 4.393614 42 H 7.039254 6.003048 8.269761 14.831890 6.964433 43 H 6.670865 5.986906 7.427304 14.625826 6.902131 44 H 3.257203 3.977302 4.061085 10.898578 4.124784 45 H 2.509429 4.196488 2.737841 9.140772 3.748452 46 H 5.573928 6.819369 2.963672 9.587265 6.547161 47 H 6.605476 7.829786 3.475013 10.541210 7.670733 48 H 6.033850 6.809997 4.161053 11.277614 6.882421 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313948 1.554477 0.000000 14 C 4.744095 2.547243 1.563284 0.000000 15 C 5.805027 3.914520 2.552397 1.532929 0.000000 16 C 5.406631 2.952256 2.506221 1.501652 2.481448 17 C 7.152555 4.730138 4.783371 3.914722 4.694309 18 C 6.595212 4.327880 4.230241 3.663203 4.348719 19 C 10.230354 8.882780 8.860131 8.893529 9.232945 20 C 7.284063 5.294503 5.230215 4.917836 5.467508 21 C 8.259684 6.318168 6.466204 6.131143 6.767431 22 C 9.124367 7.394773 7.527885 7.325638 7.875339 23 C 9.120627 7.595183 7.562614 7.517962 7.907167 24 C 8.244810 6.768558 6.539484 6.571778 6.834358 25 C 7.283737 5.577596 5.289805 5.211593 5.526834 26 C 3.187778 2.501882 1.520215 2.534913 3.003670 27 C 3.530554 3.554588 2.528351 3.632794 3.691466 28 C 4.168902 4.687583 3.803897 4.786313 4.704174 29 C 4.503647 5.044319 4.345678 5.136566 5.145627 30 C 4.233930 4.364592 3.844057 4.426536 4.674101 31 C 3.585345 3.091979 2.557174 3.118692 3.630327 32 H 3.128483 4.447562 5.156854 6.582599 7.538701 33 H 1.080761 2.852962 3.508396 4.808380 5.814933 34 H 4.295603 2.645914 1.921544 2.493249 3.074581 35 H 4.885644 2.750798 2.170792 1.093454 2.159325 36 H 8.073322 5.684200 5.842362 4.953423 5.699930 37 H 8.504870 6.461431 6.755448 6.299465 7.055880 38 H 9.957987 8.250080 8.488235 8.260475 8.862085 39 H 8.496084 7.238778 6.887887 7.048135 7.168456 40 H 6.746002 5.109868 4.582115 4.582230 4.738082 41 H 3.809761 3.794616 2.720035 3.876125 3.841091 42 H 5.328234 6.089085 5.429933 6.190916 6.118170 43 H 4.911566 5.047598 4.693957 5.099721 5.387772 44 H 2.743728 1.090946 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746395 4.181840 46 H 5.960954 4.205224 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508133 2.174146 1.093166 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612042 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423868 23 C 6.315176 5.207084 4.265265 1.429651 2.798385 24 C 5.530779 4.942125 3.759571 2.452700 2.423958 25 C 4.146938 3.759788 2.481439 3.719218 1.402341 26 C 3.850660 6.217945 5.720219 10.217205 6.712436 27 C 4.871199 7.219540 6.525789 10.442676 7.322245 28 C 6.131964 8.520185 7.885133 11.776856 8.707317 29 C 6.577222 8.976019 8.528782 12.829392 9.503756 30 C 5.863391 8.196851 7.934520 12.654995 9.048681 31 C 4.511668 6.824610 6.573911 11.416462 7.715001 32 H 6.717554 7.858947 6.955246 8.688585 7.011038 33 H 5.681824 7.573844 7.147668 11.153004 7.986327 34 H 2.438418 4.158136 3.134361 7.031790 3.726181 35 H 2.120691 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611134 2.940843 37 H 4.824671 2.748185 2.727459 4.585514 2.162159 38 H 6.863879 5.080326 4.649582 2.670627 3.409378 39 H 6.174067 5.881996 4.631239 2.673055 3.409293 40 H 3.762715 4.024648 2.679259 4.596060 2.151553 41 H 4.892626 7.118904 6.249183 9.674087 6.856973 42 H 7.645506 10.047780 9.609149 13.845684 10.576901 43 H 6.507026 8.756774 8.636385 13.551739 9.826342 44 H 3.372591 5.092154 4.961933 9.806337 6.069311 45 H 2.548815 3.861769 3.477723 8.049296 4.410263 46 H 2.756492 4.803657 4.175080 8.525100 5.056938 47 H 2.704896 4.535599 4.423417 9.433434 5.598564 48 H 3.435119 5.728409 5.400109 10.195711 6.506955 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791348 2.428897 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386693 0.000000 26 C 7.973700 9.007529 8.961579 7.862386 6.660571 27 C 8.639112 9.535570 9.288868 8.078758 7.007705 28 C 10.025475 10.920446 10.649294 9.419010 8.374439 29 C 10.786243 11.782307 11.638439 10.462444 9.334684 30 C 10.268252 11.367137 11.386866 10.303478 9.083373 31 C 8.911366 10.036426 10.117921 9.085127 7.830581 32 H 7.761371 8.185125 7.909314 7.165268 6.686236 33 H 8.994859 9.944491 9.993481 9.095141 8.052715 34 H 5.046294 5.933742 5.780067 4.672044 3.486343 35 H 6.797125 8.063769 8.385361 7.525357 6.151713 36 H 2.940130 4.261126 5.278178 5.287457 4.288013 37 H 1.085667 2.136178 3.391522 3.876742 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876930 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190125 8.970336 8.591789 7.330653 6.363160 42 H 11.865131 12.848908 12.675953 11.480423 10.375958 43 H 10.999961 12.151708 12.254730 11.216870 9.963326 44 H 7.014813 8.169429 8.490491 7.730063 6.501719 45 H 5.329003 6.429443 6.741475 6.042655 4.859357 46 H 6.421423 7.399875 7.262356 6.094679 4.867609 47 H 6.813360 7.961420 8.092896 7.109018 5.797950 48 H 7.821814 8.914307 8.894364 7.769365 6.492902 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541933 5.454308 6.250343 7.045539 7.114173 33 H 3.003852 3.439685 3.809135 3.825681 3.427337 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098642 36 H 7.272071 8.294952 9.591122 10.017099 9.193424 37 H 8.274136 9.081142 10.453901 11.100027 10.457207 38 H 9.982880 10.554083 11.939650 12.772511 12.313081 39 H 8.090907 8.121526 9.406862 10.543315 10.526794 40 H 5.850917 6.085959 7.431146 8.438532 8.276113 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959730 4.887290 4.937922 4.012285 45 H 3.452595 4.467017 5.684716 6.104648 5.407507 46 H 3.330280 3.687993 4.792463 5.498563 5.264550 47 H 4.011964 4.752236 5.686135 6.010538 5.442427 48 H 2.666319 3.208601 3.972326 4.292069 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413222 0.000000 33 H 2.985628 4.160225 0.000000 34 H 4.430154 4.904174 4.871771 0.000000 35 H 2.818475 7.099686 4.746421 3.496032 0.000000 36 H 7.823059 8.658657 8.503175 5.196751 5.216682 37 H 9.077239 8.223322 9.177866 5.574779 6.812895 38 H 10.968029 8.931046 10.784733 6.955754 8.937264 39 H 9.386386 7.220570 9.367318 4.969320 8.062800 40 H 7.080925 6.347744 7.469386 2.716968 5.603339 41 H 3.370825 5.078913 4.003735 3.170885 4.529639 42 H 3.392104 7.810217 4.588059 6.932724 6.068784 43 H 2.137154 7.923266 3.976929 6.554193 4.568835 44 H 2.783452 5.160956 2.709680 3.634158 2.581678 45 H 4.090475 4.596331 3.803753 2.544773 3.047870 46 H 4.263418 7.280276 6.127749 2.638591 3.063296 47 H 4.439473 8.510903 6.752204 3.891685 2.521595 48 H 3.086876 7.768249 5.615342 3.736388 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326260 0.000000 38 H 4.728695 2.465039 0.000000 39 H 6.301509 4.961918 4.303815 0.000000 40 H 4.753760 4.299854 4.961626 2.480206 0.000000 41 H 8.194091 8.743673 10.009830 7.271425 5.399518 42 H 11.085376 12.184586 13.843421 11.519473 9.460407 43 H 9.704458 11.105239 13.066664 11.492386 9.196651 44 H 5.979331 7.016340 8.971293 8.255927 6.075140 45 H 4.761602 5.418959 7.242074 6.629280 4.570289 46 H 5.819877 6.867585 8.431882 6.314208 3.971960 47 H 5.435447 7.015264 8.902937 7.514323 5.115226 48 H 6.733485 8.114480 9.912029 8.024149 5.638458 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525686 0.000000 44 H 4.446837 5.933772 4.492470 0.000000 45 H 4.541885 7.159918 6.058754 1.774487 0.000000 46 H 3.526080 6.463851 6.099976 4.760915 4.392312 47 H 4.919924 6.935394 6.024054 4.927446 4.838892 48 H 3.562826 5.198337 4.597862 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738684 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696153330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152383842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000264 -0.000003291 -0.000002011 2 9 -0.000000107 -0.000001617 -0.000001143 3 9 0.000002705 0.000003040 0.000001385 4 8 0.000000862 0.000000729 0.000000232 5 7 -0.000001974 0.000000974 0.000000758 6 7 -0.000002287 0.000001594 0.000001776 7 7 -0.000002788 0.000002542 0.000002285 8 7 0.000000426 -0.000001108 -0.000000572 9 7 -0.000000292 0.000001665 0.000001183 10 6 -0.000002917 0.000002047 0.000002450 11 6 -0.000002509 0.000001242 0.000001775 12 6 -0.000001628 -0.000000804 0.000000025 13 6 0.000000462 0.000000429 -0.000000281 14 6 0.000000561 -0.000001930 -0.000001093 15 6 0.000002649 -0.000000800 -0.000001215 16 6 0.000000428 -0.000001517 -0.000001428 17 6 -0.000000546 -0.000002795 -0.000002121 18 6 -0.000000211 -0.000001631 -0.000000810 19 6 -0.000000219 0.000001114 0.000000909 20 6 -0.000000073 -0.000000940 -0.000000649 21 6 -0.000001013 -0.000001379 -0.000000901 22 6 -0.000000894 -0.000000826 -0.000000306 23 6 -0.000000346 0.000000468 0.000000275 24 6 0.000000718 0.000000901 0.000000662 25 6 0.000000405 0.000000375 0.000000080 26 6 0.000000525 0.000000346 0.000000080 27 6 0.000001593 0.000001553 0.000000615 28 6 0.000001582 0.000001949 0.000001277 29 6 0.000001540 0.000001242 0.000000359 30 6 0.000000750 0.000000032 -0.000000082 31 6 0.000000039 -0.000000285 -0.000000048 32 1 -0.000003137 0.000003177 0.000002960 33 1 -0.000002240 0.000000928 0.000001218 34 1 0.000000536 0.000000533 0.000000345 35 1 0.000000446 -0.000001862 -0.000001525 36 1 -0.000000907 -0.000003504 -0.000002355 37 1 -0.000001649 -0.000002368 -0.000001176 38 1 -0.000001717 -0.000001148 -0.000000382 39 1 0.000001233 0.000001853 0.000000948 40 1 0.000001363 0.000000627 0.000000122 41 1 0.000001650 0.000002105 0.000001031 42 1 0.000001744 0.000001600 0.000000655 43 1 0.000000457 -0.000000555 -0.000000563 44 1 -0.000001914 -0.000000977 -0.000000315 45 1 -0.000001823 -0.000000624 0.000000025 46 1 0.000002932 -0.000000330 -0.000000990 47 1 0.000002950 -0.000001942 -0.000002113 48 1 0.000002897 -0.000000831 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003504 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000080 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 61 DE= -3.18D-11 DEPred=-1.89D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00262 0.00324 0.00353 0.00395 0.00858 Eigenvalues --- 0.01011 0.01165 0.01434 0.01628 0.01652 Eigenvalues --- 0.01816 0.01889 0.02044 0.02065 0.02122 Eigenvalues --- 0.02126 0.02146 0.02170 0.02184 0.02189 Eigenvalues --- 0.02192 0.02199 0.02215 0.02218 0.02222 Eigenvalues --- 0.02237 0.02242 0.02264 0.02310 0.02471 Eigenvalues --- 0.02478 0.02510 0.02689 0.03276 0.04318 Eigenvalues --- 0.04631 0.04902 0.04956 0.05451 0.05531 Eigenvalues --- 0.05646 0.05876 0.05908 0.06217 0.07029 Eigenvalues --- 0.07399 0.08281 0.08748 0.09320 0.12596 Eigenvalues --- 0.14817 0.15292 0.15801 0.15914 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16019 Eigenvalues --- 0.16034 0.16057 0.16231 0.16584 0.18433 Eigenvalues --- 0.19167 0.19936 0.21581 0.22014 0.22141 Eigenvalues --- 0.22763 0.22985 0.23305 0.23546 0.23867 Eigenvalues --- 0.24352 0.24652 0.24905 0.24976 0.25001 Eigenvalues --- 0.25036 0.25563 0.25735 0.25904 0.26725 Eigenvalues --- 0.26978 0.27544 0.29195 0.30577 0.30638 Eigenvalues --- 0.31163 0.33113 0.33771 0.34429 0.34494 Eigenvalues --- 0.34608 0.34636 0.34723 0.35006 0.35295 Eigenvalues --- 0.35363 0.35386 0.35434 0.35448 0.35469 Eigenvalues --- 0.35659 0.35941 0.35967 0.36207 0.36852 Eigenvalues --- 0.40641 0.41173 0.41376 0.42294 0.42449 Eigenvalues --- 0.42997 0.43872 0.45394 0.46158 0.46513 Eigenvalues --- 0.46608 0.46911 0.47027 0.47317 0.47701 Eigenvalues --- 0.47872 0.48092 0.48693 0.50247 0.50802 Eigenvalues --- 0.52263 0.52689 0.54074 0.55855 0.59007 Eigenvalues --- 0.65074 0.66927 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.73739527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61700531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.529935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974782 6.693968 2 9 0 -2.038124 10.787593 2.824722 3 9 0 2.440934 9.512460 0.035159 4 8 0 1.047964 8.396762 4.481094 5 7 0 1.087958 11.138978 5.108306 6 7 0 2.083376 10.848619 5.971064 7 7 0 2.747624 12.428213 4.491597 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815200 4.285640 11.925239 10 6 0 3.051675 11.648951 5.561519 11 6 0 1.503454 12.072344 4.231497 12 6 0 -0.148069 10.400033 5.135558 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368414 7.090124 3.438878 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201044 7.294998 8.054200 18 6 0 -0.886087 7.039118 7.760471 19 6 0 3.019304 4.756741 11.220327 20 6 0 0.115066 6.461041 8.663562 21 6 0 -0.087296 6.431092 10.051185 22 6 0 0.859966 5.870661 10.893296 23 6 0 2.038731 5.334202 10.354926 24 6 0 2.256685 5.368036 8.970778 25 6 0 1.300312 5.927633 8.137039 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017443 28 6 0 1.330590 9.824671 0.724671 29 6 0 0.366465 10.621254 0.122431 30 6 0 -0.777358 10.936653 0.850038 31 6 0 -0.915589 10.450056 2.140773 32 1 0 4.011480 11.675304 6.058946 33 1 0 0.873594 12.455470 3.441222 34 1 0 0.878917 7.970450 5.343517 35 1 0 -2.246654 8.942992 4.115826 36 1 0 -2.738725 7.101004 8.971615 37 1 0 -0.983949 6.867171 10.480745 38 1 0 0.700994 5.852516 11.966628 39 1 0 3.171289 4.953784 8.558879 40 1 0 1.460948 5.950300 7.064522 41 1 0 1.965234 8.729719 2.462901 42 1 0 0.512645 10.983707 -0.889365 43 1 0 -1.563614 11.555356 0.430275 44 1 0 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6.290644 9.527335 4.953486 5.854229 18 C 2.542637 6.303956 8.767378 4.042037 5.266847 19 C 8.187104 11.508037 12.167964 7.909057 9.045432 20 C 3.981206 7.579401 9.442995 4.702164 5.955624 21 C 4.702655 8.660635 10.779961 6.014864 6.926577 22 C 6.077075 9.883169 11.561198 6.894408 7.827723 23 C 6.762003 10.152053 11.140789 6.697969 7.882031 24 C 6.290519 9.251540 9.851674 5.549004 7.041902 25 C 4.973162 7.936314 8.932662 4.418847 6.031288 26 C 5.250958 2.377754 3.626516 2.353828 2.971198 27 C 6.422950 3.628301 2.350528 2.641935 3.577590 28 C 7.600971 4.084809 1.343788 4.028588 4.582852 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917151 2.347579 3.612445 4.792433 4.653299 31 C 5.584537 1.357130 4.071725 3.680850 3.646240 32 H 7.950041 6.917076 6.590183 4.692641 3.120632 33 H 6.755100 3.411742 4.766458 4.193429 2.135012 34 H 4.103585 4.773861 5.744245 0.976776 3.184115 35 H 2.854103 2.261192 6.240963 3.359508 4.114244 36 H 2.453039 7.201810 10.606801 6.015212 6.773026 37 H 4.428904 8.665777 11.306531 6.516451 7.169674 38 H 6.780367 10.743937 12.600894 7.913709 8.667929 39 H 7.116241 9.698034 9.693748 5.743774 7.382638 40 H 4.909279 7.322487 7.941115 3.581876 5.557723 41 H 6.564038 4.515821 2.594784 2.241729 3.684062 42 H 8.880979 4.509914 2.595691 5.985038 6.027201 43 H 7.355702 2.558905 4.512865 5.762481 5.393346 44 H 4.124486 2.311246 6.104766 3.362981 2.074409 45 H 3.460588 3.835982 6.737296 2.730096 2.041769 46 H 4.225119 4.648970 5.544247 2.590451 5.127828 47 H 3.521533 4.385084 6.631426 3.926341 5.936539 48 H 4.645026 3.482837 4.929890 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383809 6.348822 0.000000 9 N 9.029070 11.077014 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762083 0.000000 11 C 2.204519 1.319944 5.597106 11.187967 2.084516 12 C 2.424593 3.593499 3.340501 9.959573 3.461156 13 C 3.273220 4.333058 2.940467 9.943083 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696763 6.822402 3.159806 10.332149 6.695199 16 C 4.677202 6.377216 1.303263 8.881318 5.934403 17 C 5.943394 7.970655 2.304699 7.761210 7.263706 18 C 5.150921 7.275419 1.375945 6.857772 6.449179 19 C 8.095782 10.207893 6.473313 1.162879 8.917719 20 C 5.511318 7.742273 2.454619 5.390909 6.720175 21 C 6.393259 8.655129 3.724017 4.831616 7.565468 22 C 7.106699 9.356628 4.867432 3.508648 8.162112 23 C 7.044787 9.230717 5.076138 2.592529 7.992425 24 C 6.250209 8.375570 4.238422 3.511323 7.190616 25 C 5.433299 7.592200 2.857606 4.834383 6.514143 26 C 3.988636 4.244573 4.400543 11.270058 4.569794 27 C 4.324942 4.252573 5.167487 11.428362 4.621461 28 C 5.398129 4.793344 6.522825 12.739972 5.448415 29 C 6.099671 5.293829 7.193017 13.832572 6.152251 30 C 5.866554 5.283105 6.667067 13.710859 6.112848 31 C 4.880960 4.781067 5.333735 12.494645 5.373828 32 H 2.099694 2.149602 6.274281 9.437111 1.081367 33 H 3.231972 2.148492 6.090117 12.139923 3.144864 34 H 3.182513 4.908103 1.902351 8.094359 4.277823 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804453 8.862829 3.348067 7.720369 8.114266 37 H 6.752602 8.984415 4.064771 5.637614 7.959301 38 H 7.925832 10.163885 5.828669 3.486415 8.952641 39 H 6.529121 8.519939 4.881245 3.491907 7.336467 40 H 5.057331 7.087936 2.508649 5.651563 6.104429 41 H 4.100110 4.290291 4.914603 10.616405 4.393598 42 H 7.039242 6.003039 8.269765 14.831893 6.964418 43 H 6.670859 5.986901 7.427305 14.625820 6.902124 44 H 3.257206 3.977300 4.061076 10.898553 4.124785 45 H 2.509434 4.196489 2.737829 9.140746 3.748455 46 H 5.573920 6.819370 2.963690 9.587297 6.547155 47 H 6.605471 7.829787 3.475028 10.541239 7.670728 48 H 6.033844 6.809997 4.161066 11.277639 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952259 2.506223 1.501652 2.481448 17 C 7.152579 4.730161 4.783382 3.914721 4.694298 18 C 6.595219 4.327885 4.230247 3.663205 4.348724 19 C 10.230326 8.882759 8.860127 8.893532 9.232967 20 C 7.284060 5.294498 5.230217 4.917839 5.467520 21 C 8.259720 6.318195 6.466225 6.131151 6.767436 22 C 9.124391 7.394789 7.527901 7.325645 7.875348 23 C 9.120606 7.595166 7.562612 7.517966 7.907187 24 C 8.244749 6.768512 6.539463 6.571778 6.834387 25 C 7.283680 5.577550 5.289783 5.211592 5.526861 26 C 3.187782 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632797 3.691469 28 C 4.168902 4.687579 3.803897 4.786315 4.704178 29 C 4.503646 5.044316 4.345678 5.136569 5.145630 30 C 4.233930 4.364590 3.844057 4.426538 4.674102 31 C 3.585347 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508404 4.808387 5.814942 34 H 4.295598 2.645906 1.921542 2.493253 3.074592 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073352 5.684226 5.842374 4.953421 5.699916 37 H 8.504946 6.461489 6.755487 6.299477 7.055878 38 H 9.958034 8.250112 8.488260 8.260483 8.862090 39 H 8.495987 7.238709 6.887852 7.048132 7.168491 40 H 6.745907 5.109792 4.582071 4.582225 4.738120 41 H 3.809766 3.794614 2.720035 3.876127 3.841095 42 H 5.328232 6.089081 5.429933 6.190919 6.118174 43 H 4.911565 5.047596 4.693957 5.099723 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960959 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033515 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217204 6.712440 27 C 4.871202 7.219549 6.525797 10.442681 7.322252 28 C 6.131967 8.520193 7.885141 11.776861 8.707324 29 C 6.577225 8.976026 8.528788 12.829394 9.503762 30 C 5.863393 8.196858 7.934524 12.654992 9.048683 31 C 4.511670 6.824617 6.573915 11.416458 7.715002 32 H 6.717555 7.858980 6.955255 8.688543 7.011034 33 H 5.681830 7.573865 7.147675 11.152980 7.986324 34 H 2.438422 4.158148 3.134371 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940845 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892629 7.118913 6.249192 9.674095 6.856983 42 H 7.645509 10.047787 9.609156 13.845687 10.576907 43 H 6.507028 8.756780 8.636389 13.551735 9.826343 44 H 3.372596 5.092177 4.961938 9.806316 6.069306 45 H 2.548819 3.861797 3.477729 8.049272 4.410257 46 H 2.756493 4.803649 4.175089 8.525130 5.056955 47 H 2.704895 4.535581 4.423419 9.433462 5.598576 48 H 3.435119 5.728400 5.400114 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973722 9.007546 8.961580 7.862369 6.660554 27 C 8.639137 9.535593 9.288873 8.078746 7.007691 28 C 10.025500 10.920469 10.649300 9.418999 8.374427 29 C 10.786265 11.782326 11.638442 10.462431 9.334671 30 C 10.268270 11.367152 11.386866 10.303462 9.083357 31 C 8.911384 10.036439 10.117918 9.085110 7.830564 32 H 7.761424 8.185161 7.909283 7.165173 6.686152 33 H 8.994891 9.944512 9.993463 9.095090 8.052667 34 H 5.046319 5.933761 5.780069 4.672026 3.486322 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278184 5.287467 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190154 8.970362 8.591798 7.330642 6.363148 42 H 11.865153 12.848929 12.675958 11.480411 10.375946 43 H 10.999978 12.151720 12.254727 11.216854 9.963310 44 H 7.014837 8.169442 8.490474 7.730020 6.501677 45 H 5.329031 6.429458 6.741456 6.042605 4.859306 46 H 6.421432 7.399890 7.262384 6.094717 4.867645 47 H 6.813356 7.961424 8.092920 7.109059 5.797990 48 H 7.821820 8.914318 8.894385 7.769392 6.492926 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454290 6.250321 7.045521 7.114162 33 H 3.003865 3.439699 3.809146 3.825690 3.427343 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272080 8.294961 9.591130 10.017107 9.193431 37 H 8.274174 9.081184 10.453942 11.100065 10.457241 38 H 9.982907 10.554115 11.939682 12.772540 12.313104 39 H 8.090876 8.121497 9.406835 10.543287 10.526764 40 H 5.850881 6.085924 7.431115 8.438503 8.276083 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937915 4.012279 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330280 3.687995 4.792465 5.498565 5.264550 47 H 4.011965 4.752240 5.686140 6.010542 5.442429 48 H 2.666319 3.208606 3.972332 4.292073 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985637 4.160225 0.000000 34 H 4.430154 4.904155 4.871771 0.000000 35 H 2.818477 7.099682 4.746424 3.496034 0.000000 36 H 7.823067 8.658702 8.503200 5.196765 5.216679 37 H 9.077272 8.223427 9.177933 5.574819 6.812904 38 H 10.968051 8.931118 10.784774 6.955782 8.937268 39 H 9.386355 7.220417 9.367236 4.969286 8.062792 40 H 7.080893 6.347604 7.469306 2.716915 5.603332 41 H 3.370826 5.078892 4.003750 3.170887 4.529641 42 H 3.392104 7.810197 4.588066 6.932725 6.068787 43 H 2.137154 7.923257 3.976932 6.554193 4.568837 44 H 2.783448 5.160958 2.709672 3.634151 2.581677 45 H 4.090473 4.596335 3.803750 2.544767 3.047867 46 H 4.263417 7.280267 6.127760 2.638605 3.063296 47 H 4.439473 8.510897 6.752212 3.891697 2.521595 48 H 3.086874 7.768240 5.615352 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743717 10.009866 7.271396 5.399481 42 H 11.085382 12.184624 13.843451 11.519447 9.460380 43 H 9.704464 11.105271 13.066686 11.492357 9.196623 44 H 5.979359 7.016395 8.971322 8.255862 6.075073 45 H 4.761634 5.419022 7.242105 6.629208 4.570209 46 H 5.819866 6.867586 8.431893 6.314254 3.972010 47 H 5.435423 7.015244 8.902932 7.514377 5.115286 48 H 6.733472 8.114481 9.912037 8.024182 5.638492 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492465 0.000000 45 H 4.541886 7.159915 6.058752 1.774487 0.000000 46 H 3.526083 6.463853 6.099975 4.760915 4.392315 47 H 4.919928 6.935399 6.024055 4.927446 4.838893 48 H 3.562832 5.198341 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695136280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151367056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000003 -0.000016 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3591 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2340 1310. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000167 -0.000003256 -0.000002287 2 9 -0.000000431 -0.000001510 -0.000000965 3 9 0.000002463 0.000003107 0.000001558 4 8 0.000000639 0.000000889 0.000000435 5 7 -0.000002252 0.000000777 0.000001054 6 7 -0.000002281 0.000001486 0.000001610 7 7 -0.000002948 0.000002418 0.000002435 8 7 0.000000397 -0.000001017 -0.000000782 9 7 -0.000000315 0.000001659 0.000001184 10 6 -0.000002803 0.000002315 0.000002437 11 6 -0.000002298 0.000001278 0.000001450 12 6 -0.000001550 -0.000000468 0.000000106 13 6 0.000000385 0.000000057 -0.000000056 14 6 0.000000831 -0.000001450 -0.000001014 15 6 0.000002581 -0.000001008 -0.000001344 16 6 0.000000181 -0.000001629 -0.000001356 17 6 -0.000000531 -0.000002809 -0.000001836 18 6 -0.000000084 -0.000001609 -0.000001167 19 6 -0.000000120 0.000001043 0.000000947 20 6 -0.000000114 -0.000000937 -0.000000623 21 6 -0.000000984 -0.000001390 -0.000000721 22 6 -0.000001005 -0.000000744 -0.000000266 23 6 -0.000000305 0.000000464 0.000000322 24 6 0.000000547 0.000000946 0.000000426 25 6 0.000000642 0.000000210 0.000000037 26 6 0.000000687 0.000000299 0.000000092 27 6 0.000001441 0.000001527 0.000000691 28 6 0.000001803 0.000001957 0.000000882 29 6 0.000001471 0.000001216 0.000000502 30 6 0.000000785 0.000000023 -0.000000173 31 6 0.000000412 -0.000000358 -0.000000384 32 1 -0.000003176 0.000003160 0.000003001 33 1 -0.000002235 0.000000919 0.000001199 34 1 0.000000584 0.000000524 0.000000171 35 1 0.000000463 -0.000001980 -0.000001540 36 1 -0.000000928 -0.000003550 -0.000002193 37 1 -0.000001693 -0.000002254 -0.000001200 38 1 -0.000001676 -0.000001128 -0.000000364 39 1 0.000001241 0.000001815 0.000000992 40 1 0.000001273 0.000000645 0.000000136 41 1 0.000001684 0.000002127 0.000001093 42 1 0.000001776 0.000001572 0.000000688 43 1 0.000000437 -0.000000566 -0.000000507 44 1 -0.000001869 -0.000001013 -0.000000228 45 1 -0.000001797 -0.000000704 -0.000000054 46 1 0.000002932 -0.000000311 -0.000000983 47 1 0.000002985 -0.000001918 -0.000002092 48 1 0.000002921 -0.000000823 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001490 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 0.000000037 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 62 DE= 1.23D-11 DEPred=-2.53D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00265 0.00318 0.00345 0.00398 0.00847 Eigenvalues --- 0.01018 0.01170 0.01442 0.01612 0.01648 Eigenvalues --- 0.01812 0.01888 0.02038 0.02065 0.02124 Eigenvalues --- 0.02126 0.02147 0.02170 0.02179 0.02191 Eigenvalues --- 0.02193 0.02200 0.02215 0.02218 0.02222 Eigenvalues --- 0.02239 0.02242 0.02274 0.02308 0.02477 Eigenvalues --- 0.02487 0.02511 0.02700 0.03279 0.04364 Eigenvalues --- 0.04589 0.04920 0.04966 0.05447 0.05533 Eigenvalues --- 0.05650 0.05865 0.05915 0.06219 0.07162 Eigenvalues --- 0.07407 0.08281 0.08702 0.09325 0.12584 Eigenvalues --- 0.14828 0.15200 0.15802 0.15915 0.15987 Eigenvalues --- 0.16000 0.16002 0.16006 0.16006 0.16018 Eigenvalues --- 0.16040 0.16056 0.16211 0.16561 0.18444 Eigenvalues --- 0.19182 0.19879 0.21632 0.22012 0.22115 Eigenvalues --- 0.22834 0.22986 0.23316 0.23546 0.23870 Eigenvalues --- 0.24287 0.24626 0.24907 0.24974 0.25000 Eigenvalues --- 0.25030 0.25572 0.25752 0.25901 0.26744 Eigenvalues --- 0.27015 0.27528 0.29175 0.30592 0.30626 Eigenvalues --- 0.31158 0.33066 0.33782 0.34429 0.34497 Eigenvalues --- 0.34607 0.34632 0.34723 0.35009 0.35299 Eigenvalues --- 0.35363 0.35386 0.35436 0.35449 0.35468 Eigenvalues --- 0.35659 0.35940 0.35963 0.36215 0.36834 Eigenvalues --- 0.40489 0.41238 0.41364 0.42302 0.42442 Eigenvalues --- 0.42999 0.43878 0.45398 0.46151 0.46501 Eigenvalues --- 0.46551 0.46915 0.47034 0.47319 0.47715 Eigenvalues --- 0.47876 0.48133 0.48800 0.50344 0.50815 Eigenvalues --- 0.52090 0.52682 0.54116 0.55832 0.59005 Eigenvalues --- 0.65066 0.67030 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.91660143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64761811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.269920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996080 7.974804 6.693975 2 9 0 -2.038127 10.787583 2.824713 3 9 0 2.440946 9.512463 0.035169 4 8 0 1.047968 8.396776 4.481103 5 7 0 1.087941 11.138992 5.108310 6 7 0 2.083354 10.848647 5.971077 7 7 0 2.747602 12.428235 4.491604 8 7 0 -0.526356 7.362084 6.472247 9 7 0 3.815190 4.285598 11.925224 10 6 0 3.051650 11.648985 5.561535 11 6 0 1.503437 12.072354 4.231496 12 6 0 -0.148081 10.400039 5.135558 13 6 0 -0.088707 9.166193 4.191895 14 6 0 -1.387571 8.313193 4.362778 15 6 0 -1.368395 7.090117 3.438881 16 6 0 -1.515883 7.867164 5.790907 17 6 0 -2.201033 7.295021 8.054207 18 6 0 -0.886081 7.039125 7.760470 19 6 0 3.019297 4.756710 11.220314 20 6 0 0.115070 6.461040 8.663559 21 6 0 -0.087270 6.431131 10.051186 22 6 0 0.859988 5.870690 10.893295 23 6 0 2.038728 5.334182 10.354917 24 6 0 2.256660 5.367976 8.970764 25 6 0 1.300291 5.927583 8.137028 26 6 0 0.048406 9.649377 2.757047 27 6 0 1.189591 9.340264 2.017449 28 6 0 1.330598 9.824671 0.724675 29 6 0 0.366471 10.621246 0.122429 30 6 0 -0.777356 10.936642 0.850032 31 6 0 -0.915588 10.450049 2.140768 32 1 0 4.011450 11.675350 6.058971 33 1 0 0.873581 12.455469 3.441212 34 1 0 0.878917 7.970455 5.343522 35 1 0 -2.246652 8.942981 4.115818 36 1 0 -2.738710 7.101036 8.971627 37 1 0 -0.983902 6.867250 10.480750 38 1 0 0.701035 5.852577 11.966630 39 1 0 3.171244 4.953686 8.558861 40 1 0 1.460909 5.950222 7.064509 41 1 0 1.965243 8.729729 2.462912 42 1 0 0.512652 10.983695 -0.889367 43 1 0 -1.563615 11.555339 0.430264 44 1 0 -0.969567 11.061135 4.855775 45 1 0 -0.295175 10.072934 6.166294 46 1 0 -0.483384 6.483233 3.642203 47 1 0 -2.259506 6.476100 3.593538 48 1 0 -1.340537 7.402889 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629167 4.240705 4.790771 0.000000 5 N 5.404224 3.887236 5.496633 2.813314 0.000000 6 N 5.880664 5.185552 6.094938 3.050200 1.348895 7 N 7.594298 5.326675 5.334378 4.375104 2.190194 8 N 2.554237 5.227237 7.407091 2.741120 4.327969 9 N 9.347170 12.623646 13.060708 8.942831 10.043765 10 C 7.166384 5.842776 5.956376 3.969753 2.078860 11 C 6.565011 4.021486 5.004111 3.712092 1.346330 12 C 4.052348 3.010393 5.788335 2.423202 1.440328 13 C 4.016545 2.880683 4.878260 1.402738 2.473105 14 C 2.852418 2.985209 5.901185 2.439844 3.830028 15 C 3.745353 3.807493 5.653680 2.938095 5.021352 16 C 1.737269 4.195222 7.175794 2.927355 4.236825 17 C 1.715935 6.290639 9.527329 4.953478 5.854210 18 C 2.542637 6.303955 8.767372 4.042031 5.266843 19 C 8.187102 11.508045 12.167957 7.909057 9.045456 20 C 3.981205 7.579403 9.442987 4.702160 5.955628 21 C 4.702656 8.660626 10.779940 6.014844 6.926551 22 C 6.077075 9.883164 11.561178 6.894392 7.827708 23 C 6.762002 10.152059 11.140782 6.697968 7.882050 24 C 6.290517 9.251556 9.851680 5.549019 7.041952 25 C 4.973159 7.936330 8.932670 4.418864 6.031336 26 C 5.250951 2.377754 3.626516 2.353828 2.971199 27 C 6.422944 3.628301 2.350528 2.641935 3.577593 28 C 7.600967 4.084810 1.343788 4.028588 4.582857 29 C 7.841914 3.621063 2.353818 4.940723 5.064344 30 C 6.917145 2.347579 3.612445 4.792433 4.653301 31 C 5.584530 1.357131 4.071725 3.680850 3.646240 32 H 7.950015 6.917076 6.590202 4.692647 3.120632 33 H 6.755080 3.411739 4.766450 4.193421 2.135012 34 H 4.103577 4.773862 5.744244 0.976776 3.184123 35 H 2.854103 2.261192 6.240960 3.359509 4.114245 36 H 2.453040 7.201805 10.606795 6.015203 6.773002 37 H 4.428905 8.665755 11.306499 6.516418 7.169618 38 H 6.780368 10.743926 12.600866 7.913685 8.667897 39 H 7.116238 9.698060 9.693767 5.743803 7.382714 40 H 4.909274 7.322512 7.941137 3.581917 5.557801 41 H 6.564033 4.515821 2.594784 2.241729 3.684065 42 H 8.880974 4.509914 2.595690 5.985037 6.027205 43 H 7.355696 2.558905 4.512865 5.762481 5.393348 44 H 4.124460 2.311247 6.104771 3.362980 2.074409 45 H 3.460562 3.835983 6.737298 2.730093 2.041768 46 H 4.225132 4.648972 5.544244 2.590451 5.127828 47 H 3.521557 4.385087 6.631421 3.926341 5.936538 48 H 4.645040 3.482841 4.929884 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383821 6.348829 0.000000 9 N 9.029105 11.077048 7.618972 0.000000 10 C 1.321310 1.358097 5.657653 9.762120 0.000000 11 C 2.204519 1.319944 5.597112 11.187994 2.084516 12 C 2.424592 3.593499 3.340509 9.959592 3.461156 13 C 3.273223 4.333058 2.940468 9.943088 4.231076 14 C 4.589387 5.835222 2.469041 10.024013 5.680775 15 C 5.696767 6.822402 3.159796 10.332130 6.695203 16 C 4.677201 6.377213 1.303263 8.881317 5.934402 17 C 5.943372 7.970634 2.304699 7.761207 7.263683 18 C 5.150916 7.275414 1.375945 6.857771 6.449175 19 C 8.095813 10.207922 6.473312 1.162879 8.917751 20 C 5.511325 7.742277 2.454619 5.390908 6.720181 21 C 6.393227 8.655098 3.724014 4.831617 7.565434 22 C 7.106680 9.356608 4.867429 3.508648 8.162091 23 C 7.044812 9.230738 5.076137 2.592529 7.992450 24 C 6.250273 8.375629 4.238423 3.511323 7.190683 25 C 5.433360 7.592253 2.857608 4.834383 6.514204 26 C 3.988641 4.244573 4.400542 11.270060 4.569799 27 C 4.324952 4.252576 5.167484 11.428360 4.621471 28 C 5.398139 4.793350 6.522821 12.739970 5.448427 29 C 6.099679 5.293834 7.193015 13.832572 6.152260 30 C 5.866559 5.283108 6.667066 13.710862 6.112854 31 C 4.880963 4.781068 5.333736 12.494650 5.373832 32 H 2.099694 2.149602 6.274292 9.437154 1.081367 33 H 3.231972 2.148492 6.090120 12.139947 3.144864 34 H 3.182528 4.908110 1.902348 8.094361 4.277836 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804424 8.862802 3.348067 7.720365 8.114236 37 H 6.752535 8.984350 4.064764 5.637615 7.959230 38 H 7.925792 10.163844 5.828666 3.486415 8.952596 39 H 6.529219 8.520031 4.881248 3.491906 7.336572 40 H 5.057430 7.088023 2.508655 5.651563 6.104530 41 H 4.100121 4.290295 4.914599 10.616400 4.393609 42 H 7.039250 6.003045 8.269762 14.831892 6.964428 43 H 6.670863 5.986904 7.427304 14.625825 6.902128 44 H 3.257204 3.977301 4.061083 10.898573 4.124785 45 H 2.509430 4.196488 2.737839 9.140768 3.748453 46 H 5.573925 6.819369 2.963676 9.587272 6.547159 47 H 6.605475 7.829787 3.475017 10.541215 7.670731 48 H 6.033848 6.809997 4.161056 11.277619 6.882419 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552397 1.532929 0.000000 16 C 5.406632 2.952256 2.506221 1.501652 2.481448 17 C 7.152561 4.730144 4.783373 3.914722 4.694306 18 C 6.595215 4.327881 4.230243 3.663203 4.348720 19 C 10.230350 8.882777 8.860130 8.893530 9.232949 20 C 7.284064 5.294502 5.230216 4.917837 5.467510 21 C 8.259694 6.318175 6.466210 6.131145 6.767432 22 C 9.124375 7.394778 7.527890 7.325640 7.875340 23 C 9.120624 7.595180 7.562614 7.517963 7.907171 24 C 8.244798 6.768548 6.539479 6.571778 6.834364 25 C 7.283725 5.577586 5.289800 5.211593 5.526840 26 C 3.187779 2.501882 1.520215 2.534913 3.003670 27 C 3.530554 3.554587 2.528351 3.632795 3.691466 28 C 4.168902 4.687582 3.803897 4.786313 4.704175 29 C 4.503646 5.044319 4.345678 5.136567 5.145628 30 C 4.233929 4.364592 3.844057 4.426537 4.674101 31 C 3.585345 3.091978 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156852 6.582598 7.538699 33 H 1.080761 2.852962 3.508398 4.808382 5.814935 34 H 4.295602 2.645912 1.921543 2.493250 3.074584 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073330 5.684206 5.842365 4.953422 5.699926 37 H 8.504889 6.461446 6.755458 6.299468 7.055880 38 H 9.958001 8.250089 8.488242 8.260477 8.862085 39 H 8.496064 7.238763 6.887880 7.048134 7.168463 40 H 6.745982 5.109851 4.582105 4.582229 4.738090 41 H 3.809763 3.794616 2.720035 3.876125 3.841092 42 H 5.328233 6.089084 5.429933 6.190917 6.118172 43 H 4.911565 5.047597 4.693957 5.099722 5.387773 44 H 2.743727 1.090946 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746395 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942126 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481440 3.719218 1.402341 26 C 3.850660 6.217947 5.720221 10.217205 6.712438 27 C 4.871200 7.219542 6.525791 10.442678 7.322247 28 C 6.131964 8.520187 7.885135 11.776858 8.707319 29 C 6.577222 8.976020 8.528784 12.829393 9.503758 30 C 5.863391 8.196853 7.934521 12.654995 9.048682 31 C 4.511669 6.824612 6.573913 11.416462 7.715001 32 H 6.717555 7.858956 6.955250 8.688579 7.011040 33 H 5.681825 7.573850 7.147670 11.153001 7.986327 34 H 2.438419 4.158139 3.134364 7.031791 3.726184 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824673 2.748183 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174066 5.881997 4.631239 2.673055 3.409293 40 H 3.762714 4.024650 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249185 9.674090 6.856975 42 H 7.645507 10.047782 9.609151 13.845686 10.576903 43 H 6.507027 8.756775 8.636386 13.551739 9.826342 44 H 3.372592 5.092159 4.961934 9.806333 6.069310 45 H 2.548816 3.861776 3.477725 8.049292 4.410263 46 H 2.756492 4.803655 4.175082 8.525106 5.056941 47 H 2.704896 4.535594 4.423417 9.433440 5.598566 48 H 3.435119 5.728406 5.400110 10.195716 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973706 9.007534 8.961580 7.862383 6.660567 27 C 8.639118 9.535576 9.288870 8.078756 7.007702 28 C 10.025482 10.920452 10.649296 9.419008 8.374437 29 C 10.786249 11.782312 11.638440 10.462442 9.334681 30 C 10.268257 11.367141 11.386867 10.303475 9.083369 31 C 8.911371 10.036430 10.117921 9.085124 7.830578 32 H 7.761387 8.185137 7.909311 7.165249 6.686219 33 H 8.994868 9.944498 9.993479 9.095131 8.052705 34 H 5.046300 5.933747 5.780068 4.672041 3.486339 35 H 6.797126 8.063770 8.385361 7.525356 6.151712 36 H 2.940129 4.261125 5.278179 5.287459 4.288015 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190133 8.970342 8.591792 7.330651 6.363158 42 H 11.865136 12.848914 12.675955 11.480421 10.375956 43 H 10.999966 12.151711 12.254730 11.216867 9.963323 44 H 7.014819 8.169433 8.490488 7.730054 6.501709 45 H 5.329010 6.429448 6.741472 6.042644 4.859346 46 H 6.421425 7.399878 7.262362 6.094687 4.867617 47 H 6.813358 7.961420 8.092900 7.109026 5.797959 48 H 7.821815 8.914309 8.894369 7.769371 6.492907 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541930 5.454302 6.250336 7.045533 7.114169 33 H 3.003856 3.439689 3.809138 3.825683 3.427338 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045831 5.007389 5.058867 4.098643 36 H 7.272073 8.294954 9.591124 10.017101 9.193426 37 H 8.274145 9.081153 10.453911 11.100036 10.457215 38 H 9.982887 10.554091 11.939658 12.772518 12.313087 39 H 8.090901 8.121520 9.406856 10.543309 10.526787 40 H 5.850909 6.085952 7.431139 8.438526 8.276106 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937921 4.012284 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011964 4.752237 5.686137 6.010539 5.442428 48 H 2.666319 3.208602 3.972328 4.292070 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985630 4.160225 0.000000 34 H 4.430154 4.904169 4.871771 0.000000 35 H 2.818476 7.099685 4.746422 3.496033 0.000000 36 H 7.823061 8.658670 8.503181 5.196755 5.216681 37 H 9.077247 8.223350 9.177883 5.574789 6.812897 38 H 10.968034 8.931067 10.784744 6.955761 8.937265 39 H 9.386379 7.220537 9.367301 4.969312 8.062798 40 H 7.080918 6.347713 7.469369 2.716957 5.603338 41 H 3.370825 5.078906 4.003740 3.170885 4.529639 42 H 3.392104 7.810210 4.588060 6.932724 6.068785 43 H 2.137154 7.923263 3.976929 6.554193 4.568836 44 H 2.783451 5.160956 2.709678 3.634156 2.581677 45 H 4.090474 4.596332 3.803752 2.544772 3.047870 46 H 4.263418 7.280273 6.127752 2.638594 3.063296 47 H 4.439474 8.510901 6.752206 3.891688 2.521595 48 H 3.086876 7.768246 5.615345 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326255 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301512 4.961918 4.303815 0.000000 40 H 4.753764 4.299854 4.961626 2.480206 0.000000 41 H 8.194094 8.743684 10.009839 7.271419 5.399510 42 H 11.085377 12.184595 13.843429 11.519468 9.460401 43 H 9.704459 11.105247 13.066670 11.492380 9.196645 44 H 5.979338 7.016354 8.971301 8.255912 6.075125 45 H 4.761611 5.418975 7.242082 6.629264 4.570271 46 H 5.819874 6.867585 8.431884 6.314218 3.971971 47 H 5.435441 7.015259 8.902935 7.514334 5.115239 48 H 6.733481 8.114480 9.912030 8.024156 5.638466 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933770 4.492469 0.000000 45 H 4.541885 7.159917 6.058754 1.774487 0.000000 46 H 3.526080 6.463851 6.099976 4.760915 4.392313 47 H 4.919925 6.935396 6.024054 4.927446 4.838893 48 H 3.562827 5.198338 4.597862 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695432849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151663438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000012 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2247 849. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000246 -0.000003265 -0.000002123 2 9 -0.000000158 -0.000001598 -0.000001099 3 9 0.000002631 0.000003058 0.000001444 4 8 0.000000826 0.000000781 0.000000330 5 7 -0.000001989 0.000000858 0.000000884 6 7 -0.000002354 0.000001554 0.000001695 7 7 -0.000002808 0.000002427 0.000002335 8 7 0.000000386 -0.000001019 -0.000000779 9 7 -0.000000329 0.000001699 0.000001157 10 6 -0.000002900 0.000002206 0.000002407 11 6 -0.000002457 0.000001291 0.000001721 12 6 -0.000001515 -0.000000614 0.000000051 13 6 0.000000324 0.000000169 -0.000000209 14 6 0.000000641 -0.000001668 -0.000001056 15 6 0.000002586 -0.000000895 -0.000001264 16 6 0.000000442 -0.000001619 -0.000001362 17 6 -0.000000671 -0.000002793 -0.000001992 18 6 -0.000000076 -0.000001627 -0.000000959 19 6 -0.000000193 0.000001076 0.000000914 20 6 -0.000000108 -0.000000943 -0.000000570 21 6 -0.000001038 -0.000001387 -0.000000812 22 6 -0.000000931 -0.000000815 -0.000000313 23 6 -0.000000268 0.000000435 0.000000306 24 6 0.000000695 0.000000903 0.000000657 25 6 0.000000521 0.000000331 0.000000015 26 6 0.000000575 0.000000366 0.000000071 27 6 0.000001563 0.000001530 0.000000637 28 6 0.000001693 0.000001935 0.000001134 29 6 0.000001510 0.000001243 0.000000395 30 6 0.000000724 0.000000037 -0.000000093 31 6 0.000000075 -0.000000275 -0.000000139 32 1 -0.000003157 0.000003160 0.000002978 33 1 -0.000002256 0.000000941 0.000001197 34 1 0.000000546 0.000000526 0.000000288 35 1 0.000000477 -0.000001920 -0.000001531 36 1 -0.000000932 -0.000003520 -0.000002269 37 1 -0.000001659 -0.000002336 -0.000001188 38 1 -0.000001713 -0.000001138 -0.000000360 39 1 0.000001238 0.000001848 0.000000951 40 1 0.000001329 0.000000641 0.000000107 41 1 0.000001671 0.000002111 0.000001048 42 1 0.000001763 0.000001594 0.000000649 43 1 0.000000459 -0.000000562 -0.000000538 44 1 -0.000001922 -0.000000988 -0.000000305 45 1 -0.000001828 -0.000000674 0.000000014 46 1 0.000002946 -0.000000332 -0.000000983 47 1 0.000002985 -0.000001911 -0.000002106 48 1 0.000002906 -0.000000822 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001493 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 0.000000052 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 63 DE= -1.59D-11 DEPred=-1.27D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00262 0.00324 0.00357 0.00397 0.00857 Eigenvalues --- 0.01010 0.01166 0.01435 0.01628 0.01652 Eigenvalues --- 0.01816 0.01889 0.02044 0.02065 0.02123 Eigenvalues --- 0.02126 0.02145 0.02170 0.02184 0.02189 Eigenvalues --- 0.02192 0.02199 0.02216 0.02218 0.02222 Eigenvalues --- 0.02237 0.02242 0.02264 0.02311 0.02473 Eigenvalues --- 0.02479 0.02510 0.02696 0.03276 0.04319 Eigenvalues --- 0.04628 0.04904 0.04963 0.05452 0.05531 Eigenvalues --- 0.05647 0.05874 0.05904 0.06221 0.07040 Eigenvalues --- 0.07401 0.08282 0.08742 0.09322 0.12598 Eigenvalues --- 0.14827 0.15312 0.15802 0.15916 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16006 0.16018 Eigenvalues --- 0.16036 0.16057 0.16228 0.16591 0.18433 Eigenvalues --- 0.19164 0.19933 0.21601 0.22017 0.22149 Eigenvalues --- 0.22771 0.22984 0.23306 0.23546 0.23874 Eigenvalues --- 0.24369 0.24647 0.24905 0.24977 0.24999 Eigenvalues --- 0.25031 0.25562 0.25784 0.25908 0.26732 Eigenvalues --- 0.27019 0.27595 0.29207 0.30594 0.30657 Eigenvalues --- 0.31164 0.33096 0.33770 0.34429 0.34494 Eigenvalues --- 0.34613 0.34642 0.34725 0.35009 0.35296 Eigenvalues --- 0.35363 0.35386 0.35435 0.35450 0.35473 Eigenvalues --- 0.35659 0.35946 0.35963 0.36210 0.36843 Eigenvalues --- 0.40653 0.41213 0.41363 0.42290 0.42455 Eigenvalues --- 0.42995 0.43881 0.45397 0.46175 0.46512 Eigenvalues --- 0.46604 0.46920 0.47026 0.47326 0.47716 Eigenvalues --- 0.47871 0.48145 0.48730 0.50230 0.50816 Eigenvalues --- 0.52243 0.52688 0.54074 0.55856 0.59007 Eigenvalues --- 0.65095 0.67048 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.02844719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61527695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 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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=-1.321002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974782 6.693968 2 9 0 -2.038124 10.787593 2.824722 3 9 0 2.440935 9.512460 0.035160 4 8 0 1.047964 8.396763 4.481095 5 7 0 1.087957 11.138978 5.108307 6 7 0 2.083375 10.848619 5.971065 7 7 0 2.747624 12.428212 4.491598 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815200 4.285639 11.925238 10 6 0 3.051674 11.648951 5.561520 11 6 0 1.503454 12.072343 4.231497 12 6 0 -0.148070 10.400034 5.135558 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368413 7.090124 3.438878 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201044 7.294998 8.054200 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019304 4.756741 11.220326 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087295 6.431093 10.051185 22 6 0 0.859967 5.870663 10.893296 23 6 0 2.038731 5.334202 10.354926 24 6 0 2.256685 5.368034 8.970777 25 6 0 1.300311 5.927631 8.137038 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017444 28 6 0 1.330590 9.824671 0.724671 29 6 0 0.366466 10.621253 0.122431 30 6 0 -0.777358 10.936653 0.850038 31 6 0 -0.915589 10.450056 2.140773 32 1 0 4.011479 11.675305 6.058948 33 1 0 0.873595 12.455469 3.441221 34 1 0 0.878916 7.970451 5.343517 35 1 0 -2.246654 8.942992 4.115826 36 1 0 -2.738725 7.101004 8.971615 37 1 0 -0.983947 6.867174 10.480745 38 1 0 0.700996 5.852519 11.966628 39 1 0 3.171288 4.953781 8.558878 40 1 0 1.460947 5.950297 7.064522 41 1 0 1.965234 8.729719 2.462901 42 1 0 0.512645 10.983706 -0.889365 43 1 0 -1.563614 11.555355 0.430275 44 1 0 -0.969551 11.061136 4.855777 45 1 0 -0.295164 10.072930 6.166294 46 1 0 -0.483405 6.483234 3.642194 47 1 0 -2.259527 6.476112 3.593538 48 1 0 -1.340558 7.402899 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240705 4.790771 0.000000 5 N 5.404248 3.887237 5.496629 2.813315 0.000000 6 N 5.880688 5.185552 6.094927 3.050195 1.348895 7 N 7.594322 5.326677 5.334370 4.375104 2.190194 8 N 2.554237 5.227234 7.407095 2.741120 4.327960 9 N 9.347172 12.623637 13.060713 8.942830 10.043737 10 C 7.166408 5.842777 5.956362 3.969748 2.078860 11 C 6.565034 4.021489 5.004110 3.712097 1.346330 12 C 4.052370 3.010393 5.788332 2.423203 1.440328 13 C 4.016554 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901188 2.439843 3.830028 15 C 3.745339 3.807490 5.653684 2.938094 5.021351 16 C 1.737269 4.195223 7.175797 2.927355 4.236828 17 C 1.715935 6.290644 9.527334 4.953485 5.854229 18 C 2.542637 6.303956 8.767378 4.042036 5.266847 19 C 8.187104 11.508037 12.167963 7.909057 9.045431 20 C 3.981206 7.579401 9.442994 4.702164 5.955623 21 C 4.702655 8.660635 10.779959 6.014863 6.926575 22 C 6.077075 9.883169 11.561197 6.894407 7.827722 23 C 6.762003 10.152053 11.140789 6.697969 7.882030 24 C 6.290519 9.251540 9.851673 5.549005 7.041903 25 C 4.973162 7.936314 8.932662 4.418848 6.031289 26 C 5.250958 2.377754 3.626516 2.353828 2.971198 27 C 6.422949 3.628301 2.350528 2.641935 3.577590 28 C 7.600971 4.084809 1.343788 4.028588 4.582853 29 C 7.841919 3.621063 2.353818 4.940723 5.064341 30 C 6.917151 2.347579 3.612445 4.792433 4.653299 31 C 5.584537 1.357130 4.071725 3.680850 3.646240 32 H 7.950040 6.917076 6.590184 4.692641 3.120632 33 H 6.755101 3.411743 4.766457 4.193428 2.135012 34 H 4.103585 4.773861 5.744245 0.976776 3.184115 35 H 2.854103 2.261192 6.240963 3.359508 4.114244 36 H 2.453039 7.201811 10.606801 6.015212 6.773026 37 H 4.428904 8.665776 11.306529 6.516449 7.169671 38 H 6.780367 10.743937 12.600892 7.913708 8.667927 39 H 7.116241 9.698035 9.693748 5.743775 7.382640 40 H 4.909279 7.322488 7.941115 3.581877 5.557725 41 H 6.564038 4.515821 2.594784 2.241729 3.684062 42 H 8.880979 4.509914 2.595691 5.985038 6.027201 43 H 7.355702 2.558905 4.512865 5.762481 5.393346 44 H 4.124486 2.311246 6.104766 3.362980 2.074409 45 H 3.460588 3.835982 6.737297 2.730096 2.041769 46 H 4.225119 4.648970 5.544246 2.590451 5.127828 47 H 3.521534 4.385084 6.631425 3.926340 5.936538 48 H 4.645026 3.482837 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383809 6.348821 0.000000 9 N 9.029070 11.077013 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762082 0.000000 11 C 2.204519 1.319944 5.597106 11.187966 2.084516 12 C 2.424593 3.593499 3.340501 9.959573 3.461156 13 C 3.273220 4.333058 2.940467 9.943083 4.231073 14 C 4.589384 5.835222 2.469042 10.024015 5.680772 15 C 5.696762 6.822402 3.159806 10.332148 6.695199 16 C 4.677201 6.377216 1.303263 8.881318 5.934403 17 C 5.943393 7.970655 2.304699 7.761210 7.263705 18 C 5.150920 7.275419 1.375945 6.857772 6.449179 19 C 8.095782 10.207892 6.473313 1.162879 8.917718 20 C 5.511317 7.742272 2.454619 5.390909 6.720174 21 C 6.393256 8.655126 3.724017 4.831616 7.565465 22 C 7.106697 9.356626 4.867432 3.508648 8.162110 23 C 7.044787 9.230716 5.076138 2.592529 7.992424 24 C 6.250210 8.375571 4.238422 3.511323 7.190616 25 C 5.433301 7.592200 2.857606 4.834383 6.514144 26 C 3.988636 4.244572 4.400542 11.270057 4.569794 27 C 4.324943 4.252572 5.167487 11.428361 4.621462 28 C 5.398130 4.793344 6.522824 12.739971 5.448416 29 C 6.099672 5.293829 7.193017 13.832571 6.152251 30 C 5.866555 5.283105 6.667066 13.710858 6.112849 31 C 4.880960 4.781067 5.333735 12.494645 5.373829 32 H 2.099694 2.149602 6.274281 9.437109 1.081367 33 H 3.231972 2.148492 6.090117 12.139922 3.144864 34 H 3.182513 4.908103 1.902351 8.094359 4.277823 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804452 8.862828 3.348067 7.720369 8.114264 37 H 6.752598 8.984412 4.064770 5.637614 7.959297 38 H 7.925829 10.163882 5.828669 3.486415 8.952637 39 H 6.529123 8.519941 4.881245 3.491907 7.336468 40 H 5.057334 7.087938 2.508650 5.651563 6.104432 41 H 4.100111 4.290291 4.914603 10.616404 4.393598 42 H 7.039243 6.003039 8.269765 14.831892 6.964419 43 H 6.670859 5.986902 7.427304 14.625820 6.902125 44 H 3.257206 3.977300 4.061077 10.898554 4.124785 45 H 2.509434 4.196489 2.737829 9.140747 3.748455 46 H 5.573920 6.819369 2.963689 9.587296 6.547154 47 H 6.605471 7.829787 3.475028 10.541238 7.670728 48 H 6.033844 6.809996 4.161065 11.277638 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952259 2.506223 1.501652 2.481447 17 C 7.152579 4.730161 4.783381 3.914721 4.694298 18 C 6.595219 4.327885 4.230247 3.663205 4.348724 19 C 10.230326 8.882760 8.860127 8.893532 9.232966 20 C 7.284060 5.294498 5.230217 4.917839 5.467519 21 C 8.259719 6.318194 6.466224 6.131150 6.767436 22 C 9.124390 7.394788 7.527900 7.325645 7.875348 23 C 9.120605 7.595166 7.562611 7.517966 7.907187 24 C 8.244750 6.768513 6.539463 6.571778 6.834386 25 C 7.283681 5.577551 5.289783 5.211592 5.526860 26 C 3.187782 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632797 3.691469 28 C 4.168902 4.687579 3.803897 4.786315 4.704178 29 C 4.503646 5.044316 4.345678 5.136569 5.145630 30 C 4.233930 4.364590 3.844057 4.426538 4.674102 31 C 3.585347 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508404 4.808387 5.814941 34 H 4.295598 2.645907 1.921542 2.493253 3.074592 35 H 4.885646 2.750796 2.170792 1.093454 2.159325 36 H 8.073352 5.684226 5.842373 4.953421 5.699916 37 H 8.504943 6.461487 6.755486 6.299477 7.055878 38 H 9.958032 8.250110 8.488259 8.260483 8.862089 39 H 8.495989 7.238710 6.887853 7.048132 7.168490 40 H 6.745909 5.109794 4.582072 4.582225 4.738119 41 H 3.809765 3.794614 2.720035 3.876127 3.841094 42 H 5.328232 6.089081 5.429933 6.190919 6.118174 43 H 4.911565 5.047596 4.693957 5.099723 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217953 5.720225 10.217203 6.712440 27 C 4.871202 7.219548 6.525796 10.442680 7.322252 28 C 6.131967 8.520192 7.885140 11.776861 8.707324 29 C 6.577225 8.976026 8.528788 12.829393 9.503761 30 C 5.863393 8.196858 7.934524 12.654992 9.048683 31 C 4.511670 6.824617 6.573915 11.416457 7.715002 32 H 6.717554 7.858979 6.955253 8.688541 7.011033 33 H 5.681830 7.573865 7.147675 11.152980 7.986324 34 H 2.438422 4.158148 3.134370 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940845 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679262 4.596060 2.151553 41 H 4.892629 7.118912 6.249192 9.674094 6.856982 42 H 7.645509 10.047787 9.609155 13.845687 10.576907 43 H 6.507028 8.756780 8.636389 13.551734 9.826343 44 H 3.372596 5.092178 4.961938 9.806316 6.069307 45 H 2.548819 3.861796 3.477729 8.049273 4.410257 46 H 2.756492 4.803649 4.175088 8.525129 5.056955 47 H 2.704895 4.535581 4.423419 9.433461 5.598576 48 H 3.435119 5.728400 5.400114 10.195733 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007546 8.961580 7.862369 6.660554 27 C 8.639136 9.535592 9.288873 8.078745 7.007691 28 C 10.025499 10.920467 10.649300 9.418999 8.374427 29 C 10.786264 11.782325 11.638442 10.462431 9.334671 30 C 10.268270 11.367151 11.386865 10.303462 9.083357 31 C 8.911383 10.036439 10.117918 9.085110 7.830564 32 H 7.761421 8.185158 7.909281 7.165173 6.686153 33 H 8.994889 9.944510 9.993463 9.095090 8.052668 34 H 5.046317 5.933760 5.780068 4.672026 3.486322 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190153 8.970361 8.591797 7.330642 6.363147 42 H 11.865152 12.848927 12.675957 11.480411 10.375946 43 H 10.999977 12.151720 12.254727 11.216854 9.963310 44 H 7.014836 8.169442 8.490475 7.730021 6.501678 45 H 5.329030 6.429457 6.741456 6.042607 4.859308 46 H 6.421432 7.399890 7.262383 6.094716 4.867644 47 H 6.813356 7.961424 8.092919 7.109058 5.797988 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454290 6.250322 7.045522 7.114163 33 H 3.003864 3.439698 3.809146 3.825689 3.427343 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759084 4.045833 5.007391 5.058869 4.098644 36 H 7.272080 8.294961 9.591130 10.017107 9.193431 37 H 8.274172 9.081182 10.453940 11.100063 10.457240 38 H 9.982905 10.554114 11.939681 12.772538 12.313103 39 H 8.090877 8.121497 9.406835 10.543288 10.526765 40 H 5.850881 6.085925 7.431115 8.438504 8.276083 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937915 4.012279 45 H 3.452594 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687994 4.792465 5.498565 5.264549 47 H 4.011965 4.752240 5.686140 6.010542 5.442429 48 H 2.666319 3.208606 3.972332 4.292073 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985637 4.160225 0.000000 34 H 4.430154 4.904154 4.871771 0.000000 35 H 2.818477 7.099682 4.746424 3.496034 0.000000 36 H 7.823067 8.658701 8.503200 5.196764 5.216679 37 H 9.077271 8.223423 9.177930 5.574817 6.812903 38 H 10.968050 8.931114 10.784772 6.955780 8.937268 39 H 9.386356 7.220419 9.367237 4.969287 8.062792 40 H 7.080893 6.347606 7.469308 2.716917 5.603332 41 H 3.370826 5.078892 4.003749 3.170887 4.529641 42 H 3.392104 7.810198 4.588066 6.932725 6.068787 43 H 2.137154 7.923258 3.976932 6.554193 4.568837 44 H 2.783447 5.160958 2.709672 3.634151 2.581677 45 H 4.090473 4.596335 3.803750 2.544768 3.047867 46 H 4.263417 7.280266 6.127759 2.638604 3.063296 47 H 4.439473 8.510896 6.752212 3.891696 2.521595 48 H 3.086874 7.768239 5.615352 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743716 10.009865 7.271397 5.399482 42 H 11.085382 12.184622 13.843450 11.519448 9.460380 43 H 9.704464 11.105270 13.066685 11.492357 9.196623 44 H 5.979359 7.016394 8.971321 8.255864 6.075076 45 H 4.761634 5.419020 7.242104 6.629210 4.570212 46 H 5.819866 6.867586 8.431892 6.314253 3.972008 47 H 5.435424 7.015245 8.902932 7.514376 5.115284 48 H 6.733472 8.114481 9.912037 8.024181 5.638491 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933764 4.492465 0.000000 45 H 4.541886 7.159915 6.058752 1.774487 0.000000 46 H 3.526082 6.463852 6.099975 4.760915 4.392315 47 H 4.919927 6.935399 6.024055 4.927446 4.838893 48 H 3.562831 5.198341 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695529521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151760272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 1024. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2770 365. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000150 -0.000003235 -0.000002303 2 9 -0.000000416 -0.000001515 -0.000000978 3 9 0.000002482 0.000003105 0.000001547 4 8 0.000000671 0.000000909 0.000000402 5 7 -0.000002257 0.000000812 0.000001037 6 7 -0.000002260 0.000001413 0.000001668 7 7 -0.000003000 0.000002363 0.000002454 8 7 0.000000373 -0.000000993 -0.000000846 9 7 -0.000000254 0.000001625 0.000001239 10 6 -0.000002825 0.000002406 0.000002378 11 6 -0.000002219 0.000001321 0.000001418 12 6 -0.000001537 -0.000000446 0.000000109 13 6 0.000000337 -0.000000014 -0.000000113 14 6 0.000000817 -0.000001392 -0.000001008 15 6 0.000002546 -0.000001032 -0.000001370 16 6 0.000000200 -0.000001647 -0.000001358 17 6 -0.000000576 -0.000002807 -0.000001821 18 6 -0.000000058 -0.000001627 -0.000001112 19 6 -0.000000462 0.000001249 0.000000648 20 6 -0.000000096 -0.000000938 -0.000000645 21 6 -0.000000984 -0.000001404 -0.000000641 22 6 -0.000000809 -0.000000836 -0.000000315 23 6 -0.000000177 0.000000386 0.000000384 24 6 0.000000528 0.000000928 0.000000655 25 6 0.000000729 0.000000181 0.000000054 26 6 0.000000708 0.000000326 0.000000064 27 6 0.000001389 0.000001539 0.000000729 28 6 0.000001821 0.000001937 0.000000912 29 6 0.000001462 0.000001228 0.000000491 30 6 0.000000746 0.000000034 -0.000000156 31 6 0.000000440 -0.000000393 -0.000000354 32 1 -0.000003200 0.000003149 0.000003006 33 1 -0.000002232 0.000000905 0.000001223 34 1 0.000000575 0.000000506 0.000000204 35 1 0.000000485 -0.000002010 -0.000001525 36 1 -0.000000931 -0.000003545 -0.000002186 37 1 -0.000001699 -0.000002237 -0.000001199 38 1 -0.000001697 -0.000001099 -0.000000409 39 1 0.000001175 0.000001830 0.000000979 40 1 0.000001255 0.000000634 0.000000128 41 1 0.000001684 0.000002134 0.000001082 42 1 0.000001779 0.000001576 0.000000671 43 1 0.000000439 -0.000000565 -0.000000514 44 1 -0.000001870 -0.000001011 -0.000000221 45 1 -0.000001799 -0.000000707 -0.000000036 46 1 0.000002940 -0.000000316 -0.000000983 47 1 0.000003006 -0.000001901 -0.000002095 48 1 0.000002921 -0.000000824 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000054 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 64 DE= -1.50D-11 DEPred=-1.32D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00268 0.00307 0.00337 0.00401 0.00844 Eigenvalues --- 0.01024 0.01177 0.01450 0.01601 0.01649 Eigenvalues --- 0.01812 0.01888 0.02039 0.02065 0.02124 Eigenvalues --- 0.02125 0.02150 0.02170 0.02176 0.02191 Eigenvalues --- 0.02193 0.02200 0.02215 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02283 0.02308 0.02478 Eigenvalues --- 0.02494 0.02510 0.02709 0.03283 0.04388 Eigenvalues --- 0.04575 0.04930 0.04979 0.05444 0.05534 Eigenvalues --- 0.05653 0.05854 0.05938 0.06229 0.07210 Eigenvalues --- 0.07409 0.08279 0.08658 0.09338 0.12589 Eigenvalues --- 0.14809 0.15172 0.15805 0.15914 0.15986 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16019 Eigenvalues --- 0.16038 0.16053 0.16212 0.16568 0.18433 Eigenvalues --- 0.19192 0.19863 0.21681 0.22006 0.22111 Eigenvalues --- 0.22854 0.22996 0.23327 0.23546 0.23874 Eigenvalues --- 0.24228 0.24625 0.24907 0.24971 0.25002 Eigenvalues --- 0.25028 0.25574 0.25755 0.25903 0.26718 Eigenvalues --- 0.27040 0.27471 0.29189 0.30614 0.30631 Eigenvalues --- 0.31162 0.33060 0.33793 0.34425 0.34496 Eigenvalues --- 0.34604 0.34638 0.34724 0.35012 0.35301 Eigenvalues --- 0.35363 0.35387 0.35434 0.35451 0.35470 Eigenvalues --- 0.35659 0.35937 0.35964 0.36221 0.36843 Eigenvalues --- 0.40196 0.41149 0.41368 0.42387 0.42502 Eigenvalues --- 0.43001 0.43899 0.45397 0.46283 0.46477 Eigenvalues --- 0.46551 0.46923 0.47036 0.47329 0.47734 Eigenvalues --- 0.47883 0.48149 0.48811 0.50355 0.50843 Eigenvalues --- 0.52121 0.52686 0.54118 0.55838 0.58987 Eigenvalues --- 0.65093 0.67143 1.26364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.92075023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68026677D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 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0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.689344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996075 7.974815 6.693978 2 9 0 -2.038128 10.787579 2.824710 3 9 0 2.440951 9.512464 0.035172 4 8 0 1.047971 8.396781 4.481108 5 7 0 1.087932 11.138998 5.108312 6 7 0 2.083343 10.848662 5.971086 7 7 0 2.747590 12.428247 4.491610 8 7 0 -0.526355 7.362080 6.472244 9 7 0 3.815184 4.285580 11.925217 10 6 0 3.051636 11.649003 5.561545 11 6 0 1.503429 12.072358 4.231496 12 6 0 -0.148087 10.400041 5.135558 13 6 0 -0.088706 9.166194 4.191896 14 6 0 -1.387568 8.313191 4.362776 15 6 0 -1.368387 7.090113 3.438881 16 6 0 -1.515881 7.867164 5.790905 17 6 0 -2.201028 7.295033 8.054210 18 6 0 -0.886078 7.039128 7.760470 19 6 0 3.019293 4.756695 11.220308 20 6 0 0.115072 6.461039 8.663557 21 6 0 -0.087256 6.431151 10.051187 22 6 0 0.860001 5.870707 10.893294 23 6 0 2.038726 5.334172 10.354913 24 6 0 2.256648 5.367946 8.970757 25 6 0 1.300280 5.927558 8.137023 26 6 0 0.048408 9.649377 2.757048 27 6 0 1.189594 9.340266 2.017452 28 6 0 1.330602 9.824670 0.724677 29 6 0 0.366474 10.621242 0.122429 30 6 0 -0.777355 10.936637 0.850029 31 6 0 -0.915587 10.450046 2.140767 32 1 0 4.011434 11.675374 6.058986 33 1 0 0.873575 12.455467 3.441208 34 1 0 0.878917 7.970455 5.343523 35 1 0 -2.246651 8.942976 4.115813 36 1 0 -2.738702 7.101053 8.971632 37 1 0 -0.983877 6.867292 10.480753 38 1 0 0.701057 5.852609 11.966630 39 1 0 3.171221 4.953636 8.558851 40 1 0 1.460888 5.950181 7.064501 41 1 0 1.965247 8.729733 2.462917 42 1 0 0.512655 10.983690 -0.889368 43 1 0 -1.563615 11.555331 0.430260 44 1 0 -0.969575 11.061133 4.855775 45 1 0 -0.295180 10.072935 6.166294 46 1 0 -0.483374 6.483232 3.642207 47 1 0 -2.259496 6.476095 3.593537 48 1 0 -1.340526 7.402883 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878580 0.000000 3 F 8.733001 5.428590 0.000000 4 O 4.629163 4.240704 4.790771 0.000000 5 N 5.404212 3.887234 5.496637 2.813314 0.000000 6 N 5.880651 5.185551 6.094947 3.050204 1.348895 7 N 7.594285 5.326673 5.334384 4.375104 2.190194 8 N 2.554237 5.227237 7.407088 2.741118 4.327972 9 N 9.347169 12.623648 13.060704 8.942830 10.043776 10 C 7.166371 5.842775 5.956386 3.969756 2.078860 11 C 6.564999 4.021483 5.004113 3.712090 1.346330 12 C 4.052336 3.010392 5.788337 2.423202 1.440327 13 C 4.016539 2.880682 4.878260 1.402738 2.473105 14 C 2.852419 2.985208 5.901183 2.439844 3.830027 15 C 3.745360 3.807494 5.653678 2.938095 5.021352 16 C 1.737269 4.195221 7.175793 2.927354 4.236824 17 C 1.715936 6.290635 9.527326 4.953473 5.854199 18 C 2.542637 6.303954 8.767368 4.042027 5.266839 19 C 8.187100 11.508047 12.167953 7.909055 9.045465 20 C 3.981205 7.579403 9.442983 4.702156 5.955630 21 C 4.702656 8.660620 10.779929 6.014833 6.926536 22 C 6.077075 9.883159 11.561168 6.894382 7.827699 23 C 6.762001 10.152061 11.140779 6.697966 7.882057 24 C 6.290515 9.251563 9.851684 5.549026 7.041976 25 C 4.973158 7.936337 8.932674 4.418872 6.031359 26 C 5.250948 2.377754 3.626516 2.353828 2.971199 27 C 6.422941 3.628301 2.350528 2.641935 3.577595 28 C 7.600964 4.084810 1.343788 4.028589 4.582860 29 C 7.841911 3.621063 2.353818 4.940724 5.064347 30 C 6.917141 2.347579 3.612445 4.792433 4.653302 31 C 5.584526 1.357131 4.071724 3.680850 3.646241 32 H 7.950002 6.917075 6.590215 4.692652 3.120632 33 H 6.755068 3.411735 4.766447 4.193416 2.135012 34 H 4.103572 4.773862 5.744243 0.976776 3.184129 35 H 2.854103 2.261192 6.240958 3.359509 4.114245 36 H 2.453041 7.201801 10.606792 6.015198 6.772988 37 H 4.428906 8.665742 11.306482 6.516400 7.169587 38 H 6.780369 10.743918 12.600852 7.913672 8.667878 39 H 7.116236 9.698072 9.693777 5.743817 7.382752 40 H 4.909272 7.322524 7.941149 3.581937 5.557841 41 H 6.564031 4.515820 2.594784 2.241730 3.684068 42 H 8.880971 4.509914 2.595690 5.985038 6.027208 43 H 7.355691 2.558905 4.512865 5.762481 5.393348 44 H 4.124445 2.311247 6.104775 3.362980 2.074409 45 H 3.460547 3.835983 6.737299 2.730090 2.041768 46 H 4.225138 4.648974 5.544242 2.590452 5.127829 47 H 3.521568 4.385088 6.631418 3.926341 5.936538 48 H 4.645046 3.482844 4.929880 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383827 6.348833 0.000000 9 N 9.029120 11.077062 7.618972 0.000000 10 C 1.321310 1.358097 5.657659 9.762137 0.000000 11 C 2.204519 1.319944 5.597115 11.188006 2.084516 12 C 2.424592 3.593499 3.340512 9.959599 3.461156 13 C 3.273226 4.333058 2.940468 9.943089 4.231079 14 C 4.589389 5.835221 2.469040 10.024011 5.680776 15 C 5.696770 6.822403 3.159791 10.332121 6.695206 16 C 4.677201 6.377212 1.303263 8.881316 5.934402 17 C 5.943359 7.970623 2.304700 7.761205 7.263671 18 C 5.150913 7.275410 1.375945 6.857770 6.449172 19 C 8.095826 10.207934 6.473311 1.162879 8.917766 20 C 5.511327 7.742278 2.454619 5.390907 6.720183 21 C 6.393209 8.655080 3.724012 4.831616 7.565415 22 C 7.106669 9.356596 4.867428 3.508647 8.162078 23 C 7.044822 9.230748 5.076137 2.592529 7.992462 24 C 6.250305 8.375658 4.238425 3.511322 7.190717 25 C 5.433391 7.592279 2.857610 4.834382 6.514236 26 C 3.988644 4.244574 4.400541 11.270060 4.569802 27 C 4.324958 4.252580 5.167482 11.428359 4.621479 28 C 5.398147 4.793355 6.522819 12.739968 5.448435 29 C 6.099684 5.293838 7.193013 13.832571 6.152266 30 C 5.866562 5.283110 6.667065 13.710863 6.112857 31 C 4.880965 4.781068 5.333735 12.494651 5.373833 32 H 2.099694 2.149602 6.274298 9.437173 1.081367 33 H 3.231972 2.148492 6.090122 12.139956 3.144864 34 H 3.182539 4.908116 1.902346 8.094360 4.277845 35 H 5.081586 6.101703 3.318345 10.928127 6.122464 36 H 6.804408 8.862787 3.348067 7.720361 8.114219 37 H 6.752499 8.984314 4.064761 5.637615 7.959191 38 H 7.925769 10.163820 5.828664 3.486414 8.952571 39 H 6.529268 8.520078 4.881250 3.491905 7.336627 40 H 5.057482 7.088068 2.508657 5.651563 6.104582 41 H 4.100129 4.290298 4.914597 10.616398 4.393618 42 H 7.039256 6.003049 8.269760 14.831891 6.964435 43 H 6.670864 5.986905 7.427303 14.625826 6.902130 44 H 3.257203 3.977302 4.061085 10.898580 4.124784 45 H 2.509428 4.196488 2.737842 9.140775 3.748452 46 H 5.573930 6.819371 2.963669 9.587259 6.547163 47 H 6.605477 7.829787 3.475011 10.541204 7.670734 48 H 6.033852 6.809997 4.161052 11.277609 6.882422 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313948 1.554478 0.000000 14 C 4.744094 2.547243 1.563284 0.000000 15 C 5.805026 3.914520 2.552397 1.532929 0.000000 16 C 5.406630 2.952255 2.506220 1.501652 2.481448 17 C 7.152550 4.730134 4.783369 3.914722 4.694310 18 C 6.595211 4.327878 4.230240 3.663203 4.348719 19 C 10.230360 8.882783 8.860131 8.893528 9.232940 20 C 7.284065 5.294503 5.230214 4.917836 5.467507 21 C 8.259679 6.318164 6.466201 6.131142 6.767431 22 C 9.124365 7.394771 7.527883 7.325637 7.875337 23 C 9.120632 7.595185 7.562614 7.517962 7.907164 24 C 8.244822 6.768566 6.539487 6.571778 6.834354 25 C 7.283748 5.577604 5.289808 5.211594 5.526830 26 C 3.187777 2.501883 1.520216 2.534912 3.003670 27 C 3.530554 3.554588 2.528351 3.632794 3.691465 28 C 4.168903 4.687584 3.803898 4.786312 4.704173 29 C 4.503648 5.044320 4.345678 5.136565 5.145626 30 C 4.233929 4.364593 3.844057 4.426535 4.674100 31 C 3.585343 3.091979 2.557174 3.118692 3.630328 32 H 3.128483 4.447562 5.156855 6.582600 7.538703 33 H 1.080761 2.852962 3.508395 4.808379 5.814931 34 H 4.295606 2.645916 1.921544 2.493248 3.074579 35 H 4.885644 2.750798 2.170792 1.093454 2.159325 36 H 8.073316 5.684195 5.842359 4.953423 5.699932 37 H 8.504858 6.461421 6.755442 6.299463 7.055881 38 H 9.957981 8.250074 8.488231 8.260473 8.862084 39 H 8.496102 7.238790 6.887894 7.048136 7.168450 40 H 6.746020 5.109880 4.582122 4.582231 4.738076 41 H 3.809763 3.794617 2.720036 3.876124 3.841090 42 H 5.328235 6.089086 5.429933 6.190915 6.118170 43 H 4.911565 5.047598 4.693957 5.099720 5.387772 44 H 2.743729 1.090946 2.192591 2.822933 4.235049 45 H 3.313024 1.091353 2.182442 2.746395 4.181839 46 H 5.960955 4.205224 2.766985 2.164610 1.092196 47 H 6.773829 4.715213 3.508133 2.174146 1.093166 48 H 5.768575 4.234729 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612041 5.694902 0.000000 20 C 3.590170 2.535974 1.466988 4.228033 0.000000 21 C 4.717319 3.033519 2.501027 3.717701 1.402621 22 C 5.972020 4.411235 3.772080 2.451633 2.423868 23 C 6.315176 5.207083 4.265265 1.429651 2.798385 24 C 5.530780 4.942124 3.759570 2.452699 2.423958 25 C 4.146939 3.759787 2.481439 3.719217 1.402341 26 C 3.850659 6.217944 5.720218 10.217205 6.712436 27 C 4.871199 7.219539 6.525788 10.442676 7.322244 28 C 6.131963 8.520184 7.885132 11.776856 8.707316 29 C 6.577221 8.976017 8.528781 12.829391 9.503755 30 C 5.863390 8.196850 7.934519 12.654995 9.048680 31 C 4.511668 6.824608 6.573911 11.416462 7.715000 32 H 6.717555 7.858943 6.955246 8.688596 7.011042 33 H 5.681823 7.573840 7.147667 11.153009 7.986328 34 H 2.438417 4.158134 3.134359 7.031790 3.726181 35 H 2.120691 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611132 2.940842 37 H 4.824670 2.748186 2.727459 4.585514 2.162158 38 H 6.863878 5.080326 4.649582 2.670626 3.409378 39 H 6.174067 5.881995 4.631238 2.673054 3.409293 40 H 3.762715 4.024646 2.679259 4.596060 2.151552 41 H 4.892626 7.118903 6.249182 9.674087 6.856972 42 H 7.645505 10.047779 9.609148 13.845684 10.576901 43 H 6.507025 8.756772 8.636384 13.551739 9.826341 44 H 3.372589 5.092148 4.961930 9.806339 6.069310 45 H 2.548814 3.861764 3.477721 8.049298 4.410263 46 H 2.756491 4.803658 4.175079 8.525094 5.056935 47 H 2.704896 4.535601 4.423416 9.433429 5.598563 48 H 3.435119 5.728410 5.400109 10.195706 6.506954 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386693 0.000000 26 C 7.973697 9.007526 8.961579 7.862389 6.660574 27 C 8.639108 9.535567 9.288867 8.078761 7.007708 28 C 10.025472 10.920443 10.649294 9.419013 8.374442 29 C 10.786240 11.782304 11.638439 10.462447 9.334687 30 C 10.268249 11.367134 11.386866 10.303481 9.083375 31 C 8.911363 10.036424 10.117921 9.085130 7.830584 32 H 7.761366 8.185122 7.909324 7.165287 6.686253 33 H 8.994854 9.944488 9.993485 9.095151 8.052724 34 H 5.046290 5.933739 5.780067 4.672048 3.486347 35 H 6.797125 8.063769 8.385361 7.525358 6.151714 36 H 2.940131 4.261126 5.278177 5.287455 4.288011 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146170 1.084716 41 H 8.190122 8.970333 8.591789 7.330656 6.363163 42 H 11.865127 12.848906 12.675953 11.480426 10.375961 43 H 10.999958 12.151705 12.254730 11.216873 9.963328 44 H 7.014807 8.169425 8.490493 7.730070 6.501725 45 H 5.328997 6.429440 6.741477 6.042662 4.859364 46 H 6.421421 7.399872 7.262352 6.094673 4.867604 47 H 6.813361 7.961420 8.092892 7.109012 5.797944 48 H 7.821813 8.914305 8.894361 7.769361 6.492898 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541934 5.454311 6.250346 7.045541 7.114174 33 H 3.003851 3.439685 3.809135 3.825680 3.427335 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007387 5.058865 4.098641 36 H 7.272070 8.294951 9.591121 10.017098 9.193423 37 H 8.274130 9.081136 10.453895 11.100021 10.457201 38 H 9.982876 10.554078 11.939645 12.772506 12.313077 39 H 8.090913 8.121532 9.406867 10.543320 10.526799 40 H 5.850923 6.085966 7.431152 8.438538 8.276118 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166067 43 H 3.412509 3.873739 3.385020 2.166224 1.084985 44 H 2.726536 3.959731 4.887292 4.937924 4.012287 45 H 3.452595 4.467018 5.684716 6.104648 5.407508 46 H 3.330281 3.687993 4.792463 5.498564 5.264550 47 H 4.011964 4.752236 5.686134 6.010537 5.442427 48 H 2.666319 3.208600 3.972325 4.292068 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413222 0.000000 33 H 2.985626 4.160225 0.000000 34 H 4.430154 4.904180 4.871772 0.000000 35 H 2.818475 7.099686 4.746419 3.496032 0.000000 36 H 7.823057 8.658652 8.503169 5.196749 5.216682 37 H 9.077233 8.223308 9.177855 5.574773 6.812893 38 H 10.968025 8.931038 10.784727 6.955750 8.937263 39 H 9.386391 7.220599 9.367333 4.969326 8.062801 40 H 7.080931 6.347770 7.469400 2.716977 5.603340 41 H 3.370825 5.078917 4.003735 3.170885 4.529638 42 H 3.392104 7.810219 4.588059 6.932724 6.068783 43 H 2.137154 7.923265 3.976926 6.554193 4.568834 44 H 2.783453 5.160955 2.709681 3.634158 2.581677 45 H 4.090475 4.596330 3.803754 2.544774 3.047871 46 H 4.263419 7.280279 6.127749 2.638588 3.063296 47 H 4.439473 8.510905 6.752202 3.891683 2.521594 48 H 3.086876 7.768251 5.615341 3.736386 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326263 0.000000 38 H 4.728696 2.465039 0.000000 39 H 6.301506 4.961918 4.303815 0.000000 40 H 4.753758 4.299854 4.961626 2.480207 0.000000 41 H 8.194090 8.743667 10.009825 7.271431 5.399525 42 H 11.085374 12.184580 13.843417 11.519479 9.460412 43 H 9.704456 11.105233 13.066660 11.492391 9.196656 44 H 5.979325 7.016329 8.971287 8.255937 6.075150 45 H 4.761597 5.418949 7.242067 6.629291 4.570301 46 H 5.819879 6.867585 8.431880 6.314201 3.971952 47 H 5.435450 7.015267 8.902938 7.514314 5.115216 48 H 6.733487 8.114480 9.912027 8.024144 5.638453 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525686 0.000000 44 H 4.446839 5.933774 4.492471 0.000000 45 H 4.541885 7.159919 6.058755 1.774487 0.000000 46 H 3.526080 6.463851 6.099976 4.760915 4.392311 47 H 4.919923 6.935393 6.024053 4.927445 4.838891 48 H 3.562825 5.198336 4.597862 4.426222 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738683 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696431318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152661800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 0.000018 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000207 -0.000003296 -0.000001985 2 9 -0.000000035 -0.000001644 -0.000001204 3 9 0.000002725 0.000003032 0.000001365 4 8 0.000000937 0.000000703 0.000000126 5 7 -0.000001912 0.000000997 0.000000753 6 7 -0.000002276 0.000001711 0.000001709 7 7 -0.000002666 0.000002686 0.000002250 8 7 0.000000384 -0.000001110 -0.000000564 9 7 -0.000000371 0.000001717 0.000001101 10 6 -0.000002961 0.000001837 0.000002550 11 6 -0.000002613 0.000001132 0.000001859 12 6 -0.000001650 -0.000000941 0.000000001 13 6 0.000000574 0.000000644 -0.000000237 14 6 0.000000378 -0.000002228 -0.000001014 15 6 0.000002693 -0.000000703 -0.000001119 16 6 0.000000439 -0.000001470 -0.000001430 17 6 -0.000000626 -0.000002759 -0.000002212 18 6 -0.000000167 -0.000001642 -0.000000773 19 6 0.000000106 0.000000922 0.000001217 20 6 -0.000000062 -0.000000942 -0.000000655 21 6 -0.000001060 -0.000001356 -0.000000927 22 6 -0.000000988 -0.000000776 -0.000000285 23 6 -0.000000450 0.000000520 0.000000233 24 6 0.000000771 0.000000898 0.000000555 25 6 0.000000318 0.000000429 0.000000005 26 6 0.000000443 0.000000305 0.000000180 27 6 0.000001762 0.000001531 0.000000504 28 6 0.000001497 0.000001990 0.000001320 29 6 0.000001560 0.000001231 0.000000355 30 6 0.000000825 0.000000017 -0.000000125 31 6 -0.000000179 -0.000000166 0.000000008 32 1 -0.000003099 0.000003207 0.000002944 33 1 -0.000002273 0.000000952 0.000001162 34 1 0.000000528 0.000000539 0.000000396 35 1 0.000000440 -0.000001810 -0.000001539 36 1 -0.000000916 -0.000003513 -0.000002351 37 1 -0.000001645 -0.000002387 -0.000001178 38 1 -0.000001726 -0.000001157 -0.000000346 39 1 0.000001275 0.000001838 0.000000922 40 1 0.000001383 0.000000622 0.000000119 41 1 0.000001653 0.000002080 0.000001051 42 1 0.000001727 0.000001595 0.000000689 43 1 0.000000471 -0.000000565 -0.000000569 44 1 -0.000001939 -0.000000950 -0.000000350 45 1 -0.000001821 -0.000000593 0.000000021 46 1 0.000002920 -0.000000332 -0.000001004 47 1 0.000002942 -0.000001959 -0.000002133 48 1 0.000002891 -0.000000835 -0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003513 RMS 0.000001505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000584 RMS 0.000000108 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 65 DE= 1.41D-11 DEPred=-2.69D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00325 0.00354 0.00397 0.00856 Eigenvalues --- 0.01012 0.01166 0.01437 0.01628 0.01652 Eigenvalues --- 0.01817 0.01889 0.02045 0.02065 0.02122 Eigenvalues --- 0.02126 0.02146 0.02170 0.02184 0.02189 Eigenvalues --- 0.02192 0.02199 0.02216 0.02218 0.02222 Eigenvalues --- 0.02237 0.02242 0.02268 0.02312 0.02476 Eigenvalues --- 0.02483 0.02510 0.02703 0.03276 0.04313 Eigenvalues --- 0.04631 0.04903 0.04955 0.05450 0.05530 Eigenvalues --- 0.05645 0.05882 0.05899 0.06217 0.07018 Eigenvalues --- 0.07402 0.08281 0.08736 0.09321 0.12597 Eigenvalues --- 0.14805 0.15293 0.15810 0.15914 0.15987 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16019 Eigenvalues --- 0.16033 0.16054 0.16234 0.16614 0.18431 Eigenvalues --- 0.19163 0.19953 0.21612 0.22012 0.22135 Eigenvalues --- 0.22759 0.22982 0.23310 0.23547 0.23874 Eigenvalues --- 0.24374 0.24654 0.24904 0.24977 0.24997 Eigenvalues --- 0.25037 0.25557 0.25773 0.25904 0.26744 Eigenvalues --- 0.27128 0.27524 0.29199 0.30573 0.30681 Eigenvalues --- 0.31173 0.33122 0.33780 0.34429 0.34492 Eigenvalues --- 0.34619 0.34641 0.34722 0.35009 0.35295 Eigenvalues --- 0.35363 0.35386 0.35434 0.35452 0.35477 Eigenvalues --- 0.35659 0.35950 0.35970 0.36212 0.36855 Eigenvalues --- 0.40613 0.41177 0.41379 0.42401 0.42508 Eigenvalues --- 0.42992 0.43844 0.45397 0.46189 0.46510 Eigenvalues --- 0.46621 0.46929 0.47027 0.47328 0.47706 Eigenvalues --- 0.47872 0.48132 0.48704 0.50218 0.50830 Eigenvalues --- 0.52194 0.52705 0.54079 0.55878 0.59008 Eigenvalues --- 0.65136 0.67130 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.51146578D-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= 2.61398560D-03 Quartic linear search produced a step of -0.61619. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 0.00000 3.28296 R2 3.24265 -0.00000 -0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 0.00000 2.65079 R6 1.84584 0.00000 -0.00000 0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 -0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 0.00000 2.49433 R13 2.46281 0.00000 -0.00000 0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 0.00000 2.60016 R15 2.19752 -0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 -0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 0.00000 2.65057 R34 2.65004 -0.00000 -0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 -0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 -0.00000 0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 -0.00000 0.00000 2.05072 R39 2.64866 0.00000 -0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R42 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 -0.00000 0.00000 -0.00000 2.62309 R48 2.63020 0.00000 -0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 -0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 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0.00000 -0.00000 0.00000 0.00435 D101 -3.10098 0.00000 0.00000 0.00000 0.00000 -3.10098 D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 -0.00000 -0.00000 -0.00000 -0.03131 D106 3.09895 -0.00000 -0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 -0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 -0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.054819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974800 6.693974 2 9 0 -2.038128 10.787584 2.824715 3 9 0 2.440945 9.512467 0.035168 4 8 0 1.047967 8.396771 4.481100 5 7 0 1.087945 11.138987 5.108308 6 7 0 2.083360 10.848638 5.971073 7 7 0 2.747607 12.428228 4.491603 8 7 0 -0.526357 7.362085 6.472248 9 7 0 3.815193 4.285612 11.925228 10 6 0 3.051656 11.648974 5.561530 11 6 0 1.503441 12.072351 4.231497 12 6 0 -0.148079 10.400036 5.135557 13 6 0 -0.088707 9.166191 4.191894 14 6 0 -1.387573 8.313193 4.362778 15 6 0 -1.368400 7.090117 3.438880 16 6 0 -1.515884 7.867164 5.790907 17 6 0 -2.201036 7.295017 8.054206 18 6 0 -0.886083 7.039123 7.760471 19 6 0 3.019299 4.756720 11.220317 20 6 0 0.115069 6.461040 8.663560 21 6 0 -0.087276 6.431121 10.051186 22 6 0 0.859983 5.870684 10.893295 23 6 0 2.038729 5.334188 10.354920 24 6 0 2.256666 5.367991 8.970768 25 6 0 1.300295 5.927595 8.137031 26 6 0 0.048404 9.649376 2.757046 27 6 0 1.189589 9.340264 2.017448 28 6 0 1.330597 9.824674 0.724675 29 6 0 0.366471 10.621250 0.122431 30 6 0 -0.777357 10.936645 0.850034 31 6 0 -0.915589 10.450050 2.140770 32 1 0 4.011458 11.675335 6.058963 33 1 0 0.873584 12.455470 3.441215 34 1 0 0.878917 7.970454 5.343520 35 1 0 -2.246653 8.942983 4.115819 36 1 0 -2.738714 7.101031 8.971624 37 1 0 -0.983913 6.867231 10.480749 38 1 0 0.701026 5.852563 11.966629 39 1 0 3.171255 4.953710 8.558865 40 1 0 1.460917 5.950239 7.064512 41 1 0 1.965241 8.729728 2.462910 42 1 0 0.512651 10.983702 -0.889365 43 1 0 -1.563615 11.555344 0.430267 44 1 0 -0.969563 11.061134 4.855774 45 1 0 -0.295173 10.072933 6.166293 46 1 0 -0.483389 6.483233 3.642200 47 1 0 -2.259511 6.476102 3.593538 48 1 0 -1.340543 7.402890 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240705 4.790770 0.000000 5 N 5.404229 3.887238 5.496630 2.813314 0.000000 6 N 5.880669 5.185553 6.094932 3.050198 1.348895 7 N 7.594303 5.326677 5.334371 4.375104 2.190194 8 N 2.554237 5.227236 7.407093 2.741121 4.327967 9 N 9.347171 12.623642 13.060708 8.942830 10.043756 10 C 7.166388 5.842778 5.956367 3.969751 2.078860 11 C 6.565015 4.021489 5.004108 3.712094 1.346330 12 C 4.052352 3.010394 5.788333 2.423203 1.440328 13 C 4.016547 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901188 2.439844 3.830028 15 C 3.745350 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195222 7.175796 2.927355 4.236826 17 C 1.715935 6.290639 9.527331 4.953480 5.854213 18 C 2.542637 6.303955 8.767374 4.042033 5.266843 19 C 8.187102 11.508042 12.167958 7.909057 9.045448 20 C 3.981205 7.579403 9.442990 4.702161 5.955627 21 C 4.702656 8.660628 10.779945 6.014849 6.926557 22 C 6.077075 9.883165 11.561183 6.894396 7.827711 23 C 6.762002 10.152057 11.140784 6.697968 7.882044 24 C 6.290517 9.251552 9.851679 5.549016 7.041939 25 C 4.973160 7.936326 8.932669 4.418861 6.031324 26 C 5.250952 2.377754 3.626516 2.353828 2.971198 27 C 6.422946 3.628301 2.350528 2.641934 3.577590 28 C 7.600968 4.084810 1.343788 4.028587 4.582853 29 C 7.841916 3.621063 2.353818 4.940723 5.064341 30 C 6.917146 2.347579 3.612445 4.792433 4.653299 31 C 5.584531 1.357130 4.071725 3.680850 3.646240 32 H 7.950020 6.917077 6.590191 4.692645 3.120632 33 H 6.755084 3.411742 4.766450 4.193424 2.135012 34 H 4.103579 4.773861 5.744244 0.976776 3.184120 35 H 2.854103 2.261191 6.240962 3.359508 4.114245 36 H 2.453040 7.201805 10.606797 6.015206 6.773007 37 H 4.428905 8.665760 11.306507 6.516427 7.169631 38 H 6.780368 10.743928 12.600872 7.913691 8.667903 39 H 7.116238 9.698053 9.693763 5.743796 7.382695 40 H 4.909276 7.322506 7.941133 3.581907 5.557782 41 H 6.564034 4.515820 2.594784 2.241728 3.684062 42 H 8.880976 4.509914 2.595691 5.985037 6.027202 43 H 7.355697 2.558905 4.512865 5.762481 5.393347 44 H 4.124465 2.311248 6.104767 3.362980 2.074409 45 H 3.460566 3.835983 6.737296 2.730095 2.041768 46 H 4.225130 4.648971 5.544247 2.590450 5.127827 47 H 3.521553 4.385086 6.631425 3.926340 5.936539 48 H 4.645037 3.482839 4.929889 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383817 6.348828 0.000000 9 N 9.029093 11.077036 7.618972 0.000000 10 C 1.321310 1.358097 5.657650 9.762107 0.000000 11 C 2.204519 1.319944 5.597111 11.187985 2.084516 12 C 2.424593 3.593499 3.340507 9.959586 3.461156 13 C 3.273222 4.333058 2.940468 9.943085 4.231075 14 C 4.589387 5.835223 2.469041 10.024013 5.680774 15 C 5.696765 6.822402 3.159798 10.332134 6.695201 16 C 4.677200 6.377214 1.303263 8.881317 5.934401 17 C 5.943376 7.970638 2.304699 7.761208 7.263687 18 C 5.150916 7.275415 1.375945 6.857771 6.449175 19 C 8.095802 10.207912 6.473312 1.162879 8.917740 20 C 5.511322 7.742275 2.454619 5.390908 6.720178 21 C 6.393234 8.655104 3.724014 4.831616 7.565441 22 C 7.106683 9.356611 4.867430 3.508647 8.162094 23 C 7.044804 9.230731 5.076137 2.592529 7.992442 24 C 6.250256 8.375613 4.238423 3.511322 7.190665 25 C 5.433344 7.592239 2.857608 4.834383 6.514188 26 C 3.988639 4.244573 4.400543 11.270058 4.569796 27 C 4.324947 4.252573 5.167486 11.428360 4.621466 28 C 5.398134 4.793345 6.522823 12.739969 5.448420 29 C 6.099675 5.293831 7.193016 13.832571 6.152255 30 C 5.866557 5.283106 6.667067 13.710860 6.112851 31 C 4.880962 4.781068 5.333736 12.494648 5.373831 32 H 2.099694 2.149602 6.274289 9.437139 1.081367 33 H 3.231972 2.148492 6.090120 12.139939 3.144864 34 H 3.182522 4.908107 1.902350 8.094359 4.277830 35 H 5.081584 6.101703 3.318345 10.928126 6.122462 36 H 6.804430 8.862807 3.348067 7.720366 8.114242 37 H 6.752551 8.984365 4.064766 5.637615 7.959246 38 H 7.925800 10.163852 5.828666 3.486415 8.952605 39 H 6.529193 8.520008 4.881247 3.491906 7.336544 40 H 5.057405 7.088002 2.508654 5.651562 6.104504 41 H 4.100115 4.290291 4.914601 10.616400 4.393603 42 H 7.039246 6.003041 8.269764 14.831891 6.964422 43 H 6.670861 5.986903 7.427305 14.625823 6.902127 44 H 3.257205 3.977301 4.061082 10.898567 4.124785 45 H 2.509432 4.196489 2.737837 9.140761 3.748454 46 H 5.573922 6.819369 2.963680 9.587278 6.547156 47 H 6.605473 7.829787 3.475019 10.541221 7.670730 48 H 6.033846 6.809997 4.161058 11.277623 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152564 4.730147 4.783375 3.914721 4.694305 18 C 6.595215 4.327882 4.230245 3.663204 4.348721 19 C 10.230342 8.882771 8.860129 8.893530 9.232953 20 C 7.284063 5.294501 5.230216 4.917837 5.467513 21 C 8.259700 6.318180 6.466213 6.131146 6.767433 22 C 9.124378 7.394780 7.527892 7.325641 7.875342 23 C 9.120618 7.595176 7.562613 7.517963 7.907175 24 C 8.244785 6.768539 6.539475 6.571778 6.834370 25 C 7.283714 5.577577 5.289796 5.211593 5.526845 26 C 3.187780 2.501881 1.520215 2.534914 3.003671 27 C 3.530553 3.554585 2.528351 3.632797 3.691469 28 C 4.168900 4.687580 3.803897 4.786315 4.704178 29 C 4.503645 5.044317 4.345678 5.136569 5.145630 30 C 4.233929 4.364590 3.844057 4.426538 4.674102 31 C 3.585346 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447563 5.156850 6.582597 7.538696 33 H 1.080761 2.852962 3.508400 4.808385 5.814938 34 H 4.295600 2.645910 1.921543 2.493251 3.074586 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073334 5.684210 5.842367 4.953422 5.699925 37 H 8.504902 6.461456 6.755465 6.299470 7.055879 38 H 9.958007 8.250093 8.488246 8.260478 8.862086 39 H 8.496044 7.238749 6.887873 7.048133 7.168469 40 H 6.745964 5.109837 4.582097 4.582228 4.738097 41 H 3.809762 3.794614 2.720035 3.876127 3.841094 42 H 5.328231 6.089082 5.429933 6.190919 6.118175 43 H 4.911565 5.047596 4.693958 5.099723 5.387774 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093166 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451633 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720222 10.217204 6.712438 27 C 4.871201 7.219544 6.525793 10.442678 7.322249 28 C 6.131966 8.520189 7.885137 11.776858 8.707321 29 C 6.577224 8.976022 8.528785 12.829392 9.503759 30 C 5.863392 8.196854 7.934522 12.654993 9.048682 31 C 4.511669 6.824613 6.573913 11.416460 7.715002 32 H 6.717554 7.858961 6.955250 8.688567 7.011037 33 H 5.681827 7.573853 7.147671 11.152994 7.986327 34 H 2.438421 4.158142 3.134367 7.031790 3.726185 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596059 2.151553 41 H 4.892628 7.118908 6.249188 9.674090 6.856978 42 H 7.645508 10.047783 9.609153 13.845685 10.576905 43 H 6.507027 8.756776 8.636387 13.551737 9.826343 44 H 3.372593 5.092163 4.961935 9.806328 6.069310 45 H 2.548817 3.861780 3.477726 8.049286 4.410261 46 H 2.756493 4.803654 4.175084 8.525112 5.056945 47 H 2.704897 4.535592 4.423418 9.433445 5.598569 48 H 3.435119 5.728405 5.400112 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973710 9.007537 8.961580 7.862380 6.660564 27 C 8.639123 9.535580 9.288870 8.078754 7.007700 28 C 10.025486 10.920456 10.649297 9.419006 8.374435 29 C 10.786253 11.782315 11.638441 10.462440 9.334680 30 C 10.268260 11.367143 11.386866 10.303472 9.083367 31 C 8.911374 10.036432 10.117920 9.085120 7.830575 32 H 7.761394 8.185141 7.909301 7.165228 6.686201 33 H 8.994873 9.944500 9.993474 9.095121 8.052696 34 H 5.046305 5.933751 5.780068 4.672037 3.486335 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940128 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190138 8.970347 8.591793 7.330649 6.363156 42 H 11.865141 12.848917 12.675956 11.480419 10.375954 43 H 10.999969 12.151713 12.254729 11.216864 9.963320 44 H 7.014824 8.169435 8.490484 7.730046 6.501702 45 H 5.329015 6.429450 6.741468 6.042635 4.859336 46 H 6.421427 7.399881 7.262367 6.094694 4.867624 47 H 6.813358 7.961422 8.092905 7.109034 5.797966 48 H 7.821816 8.914311 8.894372 7.769376 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454296 6.250328 7.045527 7.114166 33 H 3.003859 3.439691 3.809139 3.825684 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272075 8.294956 9.591126 10.017103 9.193427 37 H 8.274152 9.081160 10.453918 11.100043 10.457221 38 H 9.982891 10.554097 11.939663 12.772523 12.313091 39 H 8.090895 8.121514 9.406851 10.543304 10.526782 40 H 5.850903 6.085946 7.431134 8.438522 8.276101 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012281 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330280 3.687995 4.792466 5.498566 5.264551 47 H 4.011965 4.752240 5.686140 6.010542 5.442430 48 H 2.666320 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985633 4.160225 0.000000 34 H 4.430154 4.904163 4.871771 0.000000 35 H 2.818476 7.099684 4.746423 3.496033 0.000000 36 H 7.823062 8.658676 8.503184 5.196758 5.216680 37 H 9.077253 8.223368 9.177894 5.574797 6.812899 38 H 10.968038 8.931078 10.784750 6.955766 8.937266 39 H 9.386373 7.220505 9.367285 4.969306 8.062796 40 H 7.080912 6.347685 7.469354 2.716948 5.603336 41 H 3.370826 5.078899 4.003742 3.170885 4.529640 42 H 3.392104 7.810203 4.588060 6.932725 6.068786 43 H 2.137154 7.923261 3.976930 6.554193 4.568836 44 H 2.783449 5.160957 2.709675 3.634154 2.581677 45 H 4.090474 4.596333 3.803751 2.544771 3.047869 46 H 4.263418 7.280269 6.127755 2.638597 3.063296 47 H 4.439474 8.510899 6.752209 3.891691 2.521596 48 H 3.086876 7.768243 5.615348 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728693 2.465037 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753767 4.299855 4.961626 2.480205 0.000000 41 H 8.194096 8.743692 10.009845 7.271414 5.399504 42 H 11.085379 12.184602 13.843434 11.519463 9.460397 43 H 9.704460 11.105253 13.066673 11.492374 9.196640 44 H 5.979342 7.016364 8.971306 8.255900 6.075113 45 H 4.761615 5.418987 7.242087 6.629250 4.570257 46 H 5.819873 6.867586 8.431886 6.314226 3.971980 47 H 5.435438 7.015256 8.902934 7.514344 5.115250 48 H 6.733480 8.114481 9.912032 8.024162 5.638472 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492467 0.000000 45 H 4.541885 7.159916 6.058753 1.774487 0.000000 46 H 3.526082 6.463854 6.099976 4.760914 4.392313 47 H 4.919927 6.935399 6.024056 4.927446 4.838893 48 H 3.562830 5.198342 4.597863 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696339408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152570032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= -0.000000 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000009 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2307 2105. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3616 719. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000312 -0.000003271 -0.000002072 2 9 -0.000000315 -0.000001534 -0.000000988 3 9 0.000002494 0.000003086 0.000001560 4 8 0.000000776 0.000000852 0.000000395 5 7 -0.000001932 0.000000654 0.000001160 6 7 -0.000002590 0.000001524 0.000001449 7 7 -0.000002699 0.000002476 0.000002322 8 7 0.000000593 -0.000001063 -0.000000713 9 7 -0.000000293 0.000001649 0.000001217 10 6 -0.000002871 0.000002322 0.000002500 11 6 -0.000002622 0.000001159 0.000001593 12 6 -0.000001341 -0.000000196 0.000000132 13 6 0.000000211 -0.000000140 -0.000000046 14 6 0.000000936 -0.000001259 -0.000001253 15 6 0.000002534 -0.000001085 -0.000001395 16 6 0.000000304 -0.000001724 -0.000001282 17 6 -0.000000508 -0.000002842 -0.000001925 18 6 -0.000000299 -0.000001555 -0.000001057 19 6 -0.000000178 0.000001066 0.000000873 20 6 -0.000000234 -0.000000887 -0.000000484 21 6 -0.000000991 -0.000001387 -0.000000745 22 6 -0.000001121 -0.000000694 -0.000000308 23 6 -0.000000242 0.000000429 0.000000415 24 6 0.000000679 0.000000883 0.000000497 25 6 0.000000597 0.000000277 -0.000000040 26 6 0.000000660 0.000000356 0.000000103 27 6 0.000001535 0.000001505 0.000000652 28 6 0.000001792 0.000001977 0.000000858 29 6 0.000001473 0.000001203 0.000000514 30 6 0.000000778 0.000000034 -0.000000197 31 6 0.000000173 -0.000000277 -0.000000356 32 1 -0.000003144 0.000003154 0.000003009 33 1 -0.000002244 0.000000965 0.000001174 34 1 0.000000529 0.000000497 0.000000239 35 1 0.000000431 -0.000001967 -0.000001528 36 1 -0.000000881 -0.000003501 -0.000002330 37 1 -0.000001611 -0.000002326 -0.000001218 38 1 -0.000001682 -0.000001134 -0.000000370 39 1 0.000001274 0.000001817 0.000000949 40 1 0.000001301 0.000000642 0.000000094 41 1 0.000001699 0.000002108 0.000001080 42 1 0.000001775 0.000001574 0.000000673 43 1 0.000000451 -0.000000570 -0.000000495 44 1 -0.000001910 -0.000001047 -0.000000268 45 1 -0.000001843 -0.000000750 -0.000000057 46 1 0.000002982 -0.000000329 -0.000000949 47 1 0.000002969 -0.000001889 -0.000002064 48 1 0.000002917 -0.000000780 -0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003501 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000037 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 66 DE= 2.27D-12 DEPred=-3.05D-11 R=-7.44D-02 Trust test=-7.44D-02 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00294 0.00334 0.00401 0.00845 Eigenvalues --- 0.01016 0.01169 0.01436 0.01609 0.01649 Eigenvalues --- 0.01811 0.01886 0.02038 0.02065 0.02125 Eigenvalues --- 0.02127 0.02147 0.02169 0.02182 0.02190 Eigenvalues --- 0.02193 0.02200 0.02216 0.02219 0.02222 Eigenvalues --- 0.02238 0.02242 0.02271 0.02308 0.02478 Eigenvalues --- 0.02504 0.02510 0.02710 0.03278 0.04349 Eigenvalues --- 0.04608 0.04918 0.04996 0.05449 0.05537 Eigenvalues --- 0.05651 0.05861 0.05962 0.06215 0.07153 Eigenvalues --- 0.07408 0.08281 0.08711 0.09305 0.12614 Eigenvalues --- 0.14824 0.15297 0.15827 0.15913 0.15986 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16020 Eigenvalues --- 0.16036 0.16052 0.16221 0.16583 0.18515 Eigenvalues --- 0.19169 0.19900 0.21657 0.22008 0.22166 Eigenvalues --- 0.22861 0.22988 0.23310 0.23547 0.23877 Eigenvalues --- 0.24395 0.24655 0.24907 0.24974 0.24995 Eigenvalues --- 0.25059 0.25585 0.25749 0.25898 0.26742 Eigenvalues --- 0.27191 0.27555 0.29190 0.30525 0.30662 Eigenvalues --- 0.31169 0.33165 0.33772 0.34431 0.34497 Eigenvalues --- 0.34622 0.34651 0.34739 0.35011 0.35296 Eigenvalues --- 0.35362 0.35386 0.35434 0.35453 0.35487 Eigenvalues --- 0.35659 0.35957 0.35985 0.36212 0.36838 Eigenvalues --- 0.40512 0.41204 0.41477 0.42426 0.42561 Eigenvalues --- 0.42997 0.43882 0.45397 0.46234 0.46513 Eigenvalues --- 0.46640 0.46939 0.47069 0.47333 0.47707 Eigenvalues --- 0.47876 0.48177 0.48834 0.50403 0.50854 Eigenvalues --- 0.52115 0.52774 0.54071 0.55856 0.59040 Eigenvalues --- 0.65256 0.67247 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.07710400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62000967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86220 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24104 0.00000 0.00000 0.00000 0.00000 1.24104 D6 -0.87299 0.00000 0.00000 0.00000 0.00000 -0.87299 D7 -2.97821 0.00000 0.00000 0.00000 0.00000 -2.97821 D8 0.01010 0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D11 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D102 0.03018 -0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.673581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996079 7.974806 6.693976 2 9 0 -2.038129 10.787581 2.824711 3 9 0 2.440946 9.512463 0.035167 4 8 0 1.047969 8.396778 4.481104 5 7 0 1.087940 11.138993 5.108310 6 7 0 2.083350 10.848649 5.971082 7 7 0 2.747605 12.428233 4.491608 8 7 0 -0.526355 7.362086 6.472248 9 7 0 3.815190 4.285595 11.925222 10 6 0 3.051648 11.648984 5.561542 11 6 0 1.503440 12.072353 4.231496 12 6 0 -0.148083 10.400041 5.135555 13 6 0 -0.088707 9.166195 4.191894 14 6 0 -1.387570 8.313194 4.362778 15 6 0 -1.368394 7.090117 3.438882 16 6 0 -1.515882 7.867166 5.790907 17 6 0 -2.201033 7.295023 8.054207 18 6 0 -0.886081 7.039126 7.760471 19 6 0 3.019297 4.756707 11.220313 20 6 0 0.115071 6.461041 8.663559 21 6 0 -0.087269 6.431131 10.051187 22 6 0 0.859990 5.870690 10.893295 23 6 0 2.038728 5.334181 10.354917 24 6 0 2.256660 5.367975 8.970764 25 6 0 1.300291 5.927583 8.137028 26 6 0 0.048405 9.649377 2.757046 27 6 0 1.189591 9.340265 2.017448 28 6 0 1.330597 9.824671 0.724674 29 6 0 0.366470 10.621244 0.122428 30 6 0 -0.777358 10.936640 0.850030 31 6 0 -0.915590 10.450048 2.140767 32 1 0 4.011447 11.675349 6.058981 33 1 0 0.873588 12.455467 3.441209 34 1 0 0.878918 7.970459 5.343523 35 1 0 -2.246652 8.942981 4.115818 36 1 0 -2.738709 7.101038 8.971627 37 1 0 -0.983900 6.867251 10.480751 38 1 0 0.701037 5.852576 11.966630 39 1 0 3.171244 4.953684 8.558859 40 1 0 1.460908 5.950222 7.064508 41 1 0 1.965243 8.729730 2.462911 42 1 0 0.512650 10.983693 -0.889369 43 1 0 -1.563617 11.555335 0.430261 44 1 0 -0.969567 11.061137 4.855769 45 1 0 -0.295180 10.072938 6.166291 46 1 0 -0.483382 6.483234 3.642204 47 1 0 -2.259504 6.476100 3.593540 48 1 0 -1.340536 7.402888 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629167 4.240705 4.790771 0.000000 5 N 5.404223 3.887239 5.496636 2.813313 0.000000 6 N 5.880659 5.185554 6.094945 3.050200 1.348895 7 N 7.594296 5.326681 5.334381 4.375100 2.190194 8 N 2.554237 5.227237 7.407092 2.741120 4.327968 9 N 9.347170 12.623647 13.060709 8.942832 10.043767 10 C 7.166379 5.842781 5.956382 3.969751 2.078860 11 C 6.565011 4.021492 5.004111 3.712089 1.346330 12 C 4.052348 3.010393 5.788335 2.423203 1.440328 13 C 4.016545 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901186 2.439844 3.830028 15 C 3.745353 3.807492 5.653681 2.938095 5.021351 16 C 1.737269 4.195222 7.175795 2.927355 4.236824 17 C 1.715935 6.290639 9.527330 4.953478 5.854208 18 C 2.542637 6.303956 8.767373 4.042031 5.266842 19 C 8.187102 11.508047 12.167958 7.909058 9.045457 20 C 3.981205 7.579405 9.442988 4.702160 5.955628 21 C 4.702656 8.660628 10.779941 6.014845 6.926551 22 C 6.077075 9.883165 11.561179 6.894392 7.827709 23 C 6.762002 10.152061 11.140783 6.697968 7.882051 24 C 6.290517 9.251557 9.851681 5.549020 7.041953 25 C 4.973159 7.936330 8.932671 4.418865 6.031336 26 C 5.250951 2.377754 3.626516 2.353828 2.971200 27 C 6.422945 3.628302 2.350528 2.641935 3.577594 28 C 7.600967 4.084810 1.343788 4.028588 4.582859 29 C 7.841914 3.621063 2.353818 4.940724 5.064347 30 C 6.917145 2.347579 3.612445 4.792433 4.653304 31 C 5.584530 1.357130 4.071725 3.680850 3.646243 32 H 7.950009 6.917080 6.590211 4.692646 3.120632 33 H 6.755082 3.411746 4.766446 4.193417 2.135012 34 H 4.103577 4.773861 5.744245 0.976777 3.184121 35 H 2.854103 2.261192 6.240961 3.359509 4.114245 36 H 2.453040 7.201805 10.606796 6.015203 6.773001 37 H 4.428906 8.665757 11.306500 6.516419 7.169618 38 H 6.780369 10.743928 12.600867 7.913686 8.667897 39 H 7.116237 9.698061 9.693768 5.743804 7.382715 40 H 4.909274 7.322513 7.941138 3.581918 5.557802 41 H 6.564033 4.515821 2.594784 2.241729 3.684066 42 H 8.880974 4.509914 2.595691 5.985038 6.027208 43 H 7.355696 2.558905 4.512865 5.762481 5.393351 44 H 4.124463 2.311245 6.104767 3.362980 2.074409 45 H 3.460558 3.835980 6.737299 2.730095 2.041768 46 H 4.225132 4.648972 5.544244 2.590451 5.127827 47 H 3.521558 4.385086 6.631421 3.926341 5.936538 48 H 4.645040 3.482840 4.929885 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383817 6.348826 0.000000 9 N 9.029105 11.077044 7.618972 0.000000 10 C 1.321310 1.358097 5.657649 9.762117 0.000000 11 C 2.204519 1.319945 5.597111 11.187994 2.084516 12 C 2.424592 3.593499 3.340511 9.959597 3.461156 13 C 3.273224 4.333057 2.940469 9.943089 4.231076 14 C 4.589386 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822402 3.159796 10.332128 6.695202 16 C 4.677197 6.377212 1.303263 8.881317 5.934398 17 C 5.943366 7.970632 2.304699 7.761208 7.263678 18 C 5.150912 7.275411 1.375945 6.857771 6.449169 19 C 8.095812 10.207918 6.473312 1.162879 8.917748 20 C 5.511321 7.742273 2.454619 5.390908 6.720175 21 C 6.393223 8.655094 3.724013 4.831616 7.565428 22 C 7.106677 9.356604 4.867429 3.508647 8.162085 23 C 7.044810 9.230735 5.076137 2.592529 7.992446 24 C 6.250273 8.375625 4.238423 3.511323 7.190680 25 C 5.433359 7.592249 2.857608 4.834383 6.514201 26 C 3.988644 4.244576 4.400543 11.270061 4.569802 27 C 4.324957 4.252578 5.167485 11.428361 4.621476 28 C 5.398145 4.793354 6.522822 12.739971 5.448433 29 C 6.099685 5.293841 7.193016 13.832573 6.152267 30 C 5.866564 5.283115 6.667067 13.710864 6.112861 31 C 4.880967 4.781074 5.333737 12.494652 5.373837 32 H 2.099694 2.149602 6.274287 9.437148 1.081367 33 H 3.231972 2.148492 6.090121 12.139947 3.144864 34 H 3.182525 4.908105 1.902349 8.094361 4.277831 35 H 5.081584 6.101704 3.318345 10.928127 6.122463 36 H 6.804419 8.862800 3.348067 7.720365 8.114230 37 H 6.752530 8.984346 4.064764 5.637615 7.959223 38 H 7.925788 10.163840 5.828665 3.486415 8.952590 39 H 6.529220 8.520028 4.881248 3.491906 7.336570 40 H 5.057430 7.088020 2.508654 5.651563 6.104527 41 H 4.100126 4.290294 4.914600 10.616401 4.393612 42 H 7.039257 6.003052 8.269763 14.831893 6.964436 43 H 6.670867 5.986912 7.427305 14.625827 6.902136 44 H 3.257204 3.977302 4.061087 10.898580 4.124785 45 H 2.509430 4.196488 2.737841 9.140775 3.748453 46 H 5.573925 6.819368 2.963676 9.587269 6.547157 47 H 6.605474 7.829787 3.475017 10.541212 7.670730 48 H 6.033849 6.809998 4.161056 11.277617 6.882420 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552397 1.532928 0.000000 16 C 5.406631 2.952256 2.506222 1.501652 2.481448 17 C 7.152560 4.730145 4.783374 3.914722 4.694306 18 C 6.595214 4.327883 4.230244 3.663204 4.348720 19 C 10.230349 8.882781 8.860132 8.893529 9.232947 20 C 7.284063 5.294505 5.230217 4.917837 5.467510 21 C 8.259693 6.318179 6.466211 6.131145 6.767431 22 C 9.124374 7.394782 7.527891 7.325640 7.875339 23 C 9.120623 7.595184 7.562615 7.517963 7.907170 24 C 8.244797 6.768553 6.539481 6.571778 6.834363 25 C 7.283724 5.577590 5.289801 5.211593 5.526838 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530554 3.554587 2.528351 3.632796 3.691467 28 C 4.168903 4.687582 3.803897 4.786314 4.704176 29 C 4.503650 5.044318 4.345678 5.136567 5.145628 30 C 4.233935 4.364591 3.844057 4.426537 4.674101 31 C 3.585349 3.091978 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156852 6.582597 7.538698 33 H 1.080761 2.852962 3.508397 4.808384 5.814935 34 H 4.295598 2.645912 1.921543 2.493250 3.074585 35 H 4.885646 2.750796 2.170792 1.093455 2.159325 36 H 8.073329 5.684208 5.842365 4.953422 5.699926 37 H 8.504889 6.461449 6.755460 6.299468 7.055879 38 H 9.958000 8.250092 8.488243 8.260477 8.862084 39 H 8.496062 7.238767 6.887881 7.048134 7.168461 40 H 6.745980 5.109854 4.582106 4.582228 4.738088 41 H 3.809761 3.794616 2.720035 3.876126 3.841092 42 H 5.328237 6.089083 5.429933 6.190917 6.118171 43 H 4.911572 5.047597 4.693958 5.099722 5.387772 44 H 2.743727 1.090947 2.192590 2.822935 4.235049 45 H 3.313024 1.091353 2.182443 2.746394 4.181839 46 H 5.960954 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093166 48 H 5.768577 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033518 2.501027 3.717701 1.402621 22 C 5.972021 4.411236 3.772080 2.451634 2.423868 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720222 10.217206 6.712439 27 C 4.871201 7.219543 6.525792 10.442679 7.322248 28 C 6.131965 8.520188 7.885136 11.776859 8.707320 29 C 6.577223 8.976021 8.528785 12.829394 9.503759 30 C 5.863391 8.196853 7.934522 12.654996 9.048683 31 C 4.511669 6.824612 6.573914 11.416463 7.715003 32 H 6.717550 7.858949 6.955243 8.688574 7.011033 33 H 5.681826 7.573851 7.147671 11.153001 7.986328 34 H 2.438419 4.158139 3.134364 7.031791 3.726184 35 H 2.120691 4.269515 4.331203 9.784118 5.693831 36 H 3.492740 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748184 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881997 4.631239 2.673055 3.409293 40 H 3.762714 4.024650 2.679260 4.596060 2.151553 41 H 4.892628 7.118907 6.249186 9.674091 6.856976 42 H 7.645507 10.047782 9.609152 13.845687 10.576904 43 H 6.507027 8.756776 8.636387 13.551740 9.826344 44 H 3.372595 5.092164 4.961939 9.806340 6.069316 45 H 2.548815 3.861776 3.477728 8.049299 4.410267 46 H 2.756492 4.803655 4.175082 8.525104 5.056941 47 H 2.704897 4.535594 4.423416 9.433437 5.598565 48 H 3.435119 5.728406 5.400110 10.195714 6.506957 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973707 9.007535 8.961582 7.862384 6.660569 27 C 8.639119 9.535577 9.288871 8.078757 7.007703 28 C 10.025483 10.920453 10.649297 9.419009 8.374438 29 C 10.786250 11.782313 11.638442 10.462443 9.334682 30 C 10.268258 11.367142 11.386868 10.303476 9.083370 31 C 8.911372 10.036431 10.117922 9.085125 7.830579 32 H 7.761378 8.185129 7.909304 7.165244 6.686214 33 H 8.994869 9.944498 9.993479 9.095131 8.052705 34 H 5.046301 5.933747 5.780069 4.672042 3.486340 35 H 6.797127 8.063770 8.385361 7.525356 6.151712 36 H 2.940130 4.261126 5.278180 5.287459 4.288015 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190134 8.970343 8.591793 7.330652 6.363159 42 H 11.865138 12.848915 12.675956 11.480422 10.375956 43 H 10.999967 12.151713 12.254731 11.216868 9.963324 44 H 7.014825 8.169439 8.490495 7.730060 6.501715 45 H 5.329015 6.429453 6.741479 6.042651 4.859352 46 H 6.421424 7.399877 7.262360 6.094685 4.867615 47 H 6.813357 7.961419 8.092898 7.109024 5.797956 48 H 7.821814 8.914308 8.894367 7.769369 6.492906 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541934 5.454308 6.250344 7.045542 7.114177 33 H 3.003855 3.439686 3.809135 3.825684 3.427342 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759084 4.045831 5.007389 5.058867 4.098642 36 H 7.272074 8.294955 9.591125 10.017101 9.193426 37 H 8.274147 9.081154 10.453912 11.100038 10.457217 38 H 9.982888 10.554092 11.939659 12.772519 12.313088 39 H 8.090902 8.121521 9.406857 10.543310 10.526788 40 H 5.850910 6.085953 7.431140 8.438527 8.276107 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887285 4.937916 4.012280 45 H 3.452595 4.467018 5.684716 6.104647 5.407505 46 H 3.330280 3.687993 4.792463 5.498564 5.264549 47 H 4.011964 4.752238 5.686137 6.010539 5.442428 48 H 2.666319 3.208603 3.972328 4.292070 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413225 0.000000 33 H 2.985634 4.160225 0.000000 34 H 4.430154 4.904165 4.871768 0.000000 35 H 2.818475 7.099684 4.746425 3.496033 0.000000 36 H 7.823061 8.658662 8.503183 5.196755 5.216681 37 H 9.077249 8.223341 9.177885 5.574789 6.812898 38 H 10.968036 8.931059 10.784745 6.955761 8.937266 39 H 9.386380 7.220534 9.367300 4.969314 8.062797 40 H 7.080919 6.347709 7.469368 2.716958 5.603337 41 H 3.370826 5.078911 4.003735 3.170886 4.529639 42 H 3.392104 7.810220 4.588061 6.932725 6.068785 43 H 2.137154 7.923271 3.976935 6.554194 4.568835 44 H 2.783447 5.160956 2.709678 3.634156 2.581677 45 H 4.090473 4.596332 3.803752 2.544774 3.047866 46 H 4.263418 7.280272 6.127751 2.638595 3.063296 47 H 4.439473 8.510900 6.752207 3.891689 2.521595 48 H 3.086875 7.768247 5.615345 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326257 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753764 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743685 10.009840 7.271420 5.399511 42 H 11.085378 12.184597 13.843430 11.519468 9.460401 43 H 9.704460 11.105249 13.066672 11.492381 9.196645 44 H 5.979343 7.016361 8.971308 8.255918 6.075129 45 H 4.761611 5.418979 7.242087 6.629271 4.570277 46 H 5.819874 6.867585 8.431882 6.314215 3.971969 47 H 5.435440 7.015259 8.902933 7.514331 5.115236 48 H 6.733481 8.114480 9.912029 8.024154 5.638464 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492465 0.000000 45 H 4.541888 7.159917 6.058752 1.774487 0.000000 46 H 3.526080 6.463851 6.099975 4.760915 4.392313 47 H 4.919925 6.935395 6.024054 4.927447 4.838891 48 H 3.562828 5.198338 4.597861 4.426219 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694173797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150404495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000003 0.000004 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2577 2503. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000274 -0.000003205 -0.000002293 2 9 -0.000000357 -0.000001522 -0.000001018 3 9 0.000002581 0.000003081 0.000001483 4 8 0.000000694 0.000000858 0.000000392 5 7 -0.000002214 0.000000893 0.000000936 6 7 -0.000002197 0.000001393 0.000001770 7 7 -0.000002992 0.000002338 0.000002442 8 7 0.000000142 -0.000000906 -0.000000873 9 7 -0.000000252 0.000001658 0.000001227 10 6 -0.000002806 0.000002380 0.000002327 11 6 -0.000002254 0.000001411 0.000001466 12 6 -0.000001652 -0.000000585 0.000000104 13 6 0.000000238 0.000000048 -0.000000232 14 6 0.000000746 -0.000001419 -0.000000999 15 6 0.000002577 -0.000000999 -0.000001339 16 6 0.000000543 -0.000001715 -0.000001363 17 6 -0.000000515 -0.000002844 -0.000001905 18 6 0.000000057 -0.000001670 -0.000001030 19 6 -0.000000202 0.000001067 0.000000910 20 6 -0.000000084 -0.000000935 -0.000000756 21 6 -0.000001030 -0.000001413 -0.000000779 22 6 -0.000000997 -0.000000791 -0.000000192 23 6 -0.000000252 0.000000445 0.000000245 24 6 0.000000567 0.000000971 0.000000428 25 6 0.000000618 0.000000270 0.000000083 26 6 0.000000712 0.000000337 0.000000048 27 6 0.000001329 0.000001563 0.000000783 28 6 0.000001751 0.000001925 0.000001036 29 6 0.000001472 0.000001243 0.000000451 30 6 0.000000713 0.000000039 -0.000000100 31 6 0.000000480 -0.000000447 -0.000000288 32 1 -0.000003207 0.000003133 0.000002981 33 1 -0.000002215 0.000000894 0.000001276 34 1 0.000000608 0.000000526 0.000000204 35 1 0.000000501 -0.000002017 -0.000001496 36 1 -0.000000992 -0.000003537 -0.000002136 37 1 -0.000001727 -0.000002286 -0.000001155 38 1 -0.000001701 -0.000001135 -0.000000344 39 1 0.000001221 0.000001856 0.000000993 40 1 0.000001299 0.000000646 0.000000189 41 1 0.000001671 0.000002130 0.000001047 42 1 0.000001775 0.000001592 0.000000650 43 1 0.000000443 -0.000000551 -0.000000532 44 1 -0.000001851 -0.000001014 -0.000000219 45 1 -0.000001788 -0.000000652 -0.000000043 46 1 0.000002910 -0.000000311 -0.000000992 47 1 0.000003001 -0.000001905 -0.000002104 48 1 0.000002908 -0.000000836 -0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000046 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 DE= 3.18D-12 DEPred=-1.67D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00321 0.00344 0.00395 0.00856 Eigenvalues --- 0.01013 0.01171 0.01439 0.01623 0.01651 Eigenvalues --- 0.01815 0.01891 0.02043 0.02065 0.02124 Eigenvalues --- 0.02127 0.02147 0.02171 0.02182 0.02189 Eigenvalues --- 0.02192 0.02200 0.02216 0.02218 0.02222 Eigenvalues --- 0.02237 0.02242 0.02268 0.02310 0.02478 Eigenvalues --- 0.02491 0.02511 0.02707 0.03277 0.04331 Eigenvalues --- 0.04618 0.04910 0.04965 0.05448 0.05529 Eigenvalues --- 0.05647 0.05884 0.05909 0.06237 0.07070 Eigenvalues --- 0.07407 0.08282 0.08734 0.09348 0.12599 Eigenvalues --- 0.14840 0.15344 0.15813 0.15914 0.15986 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16020 Eigenvalues --- 0.16034 0.16053 0.16229 0.16608 0.18444 Eigenvalues --- 0.19165 0.19900 0.21647 0.22020 0.22155 Eigenvalues --- 0.22771 0.22983 0.23310 0.23547 0.23888 Eigenvalues --- 0.24358 0.24658 0.24908 0.24978 0.25003 Eigenvalues --- 0.25041 0.25567 0.25832 0.25915 0.26791 Eigenvalues --- 0.27182 0.27653 0.29203 0.30619 0.30737 Eigenvalues --- 0.31207 0.33086 0.33775 0.34428 0.34491 Eigenvalues --- 0.34610 0.34645 0.34721 0.35011 0.35303 Eigenvalues --- 0.35364 0.35386 0.35434 0.35453 0.35476 Eigenvalues --- 0.35658 0.35947 0.35973 0.36218 0.36856 Eigenvalues --- 0.40639 0.41173 0.41360 0.42400 0.42476 Eigenvalues --- 0.42992 0.43927 0.45401 0.46198 0.46508 Eigenvalues --- 0.46581 0.46926 0.47050 0.47333 0.47740 Eigenvalues --- 0.47882 0.48150 0.48710 0.50235 0.50854 Eigenvalues --- 0.52250 0.52725 0.54124 0.55881 0.59007 Eigenvalues --- 0.65161 0.67304 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.86108657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62440397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.802635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974788 6.693971 2 9 0 -2.038125 10.787591 2.824719 3 9 0 2.440939 9.512462 0.035164 4 8 0 1.047965 8.396765 4.481096 5 7 0 1.087953 11.138981 5.108306 6 7 0 2.083373 10.848625 5.971064 7 7 0 2.747617 12.428220 4.491597 8 7 0 -0.526358 7.362088 6.472250 9 7 0 3.815198 4.285630 11.925235 10 6 0 3.051669 11.648959 5.561519 11 6 0 1.503448 12.072347 4.231496 12 6 0 -0.148072 10.400034 5.135558 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387575 8.313196 4.362779 15 6 0 -1.368410 7.090122 3.438879 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201042 7.295004 8.054202 18 6 0 -0.886086 7.039119 7.760471 19 6 0 3.019302 4.756734 11.220324 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087290 6.431101 10.051186 22 6 0 0.859971 5.870668 10.893296 23 6 0 2.038730 5.334197 10.354924 24 6 0 2.256679 5.368021 8.970775 25 6 0 1.300306 5.927620 8.137036 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189586 9.340262 2.017446 28 6 0 1.330593 9.824672 0.724673 29 6 0 0.366468 10.621253 0.122432 30 6 0 -0.777356 10.936651 0.850037 31 6 0 -0.915589 10.450055 2.140772 32 1 0 4.011474 11.675315 6.058947 33 1 0 0.873588 12.455471 3.441220 34 1 0 0.878917 7.970451 5.343518 35 1 0 -2.246654 8.942989 4.115824 36 1 0 -2.738721 7.101013 8.971618 37 1 0 -0.983938 6.867190 10.480747 38 1 0 0.701004 5.852531 11.966629 39 1 0 3.171278 4.953760 8.558875 40 1 0 1.460938 5.950280 7.064519 41 1 0 1.965236 8.729721 2.462905 42 1 0 0.512649 10.983706 -0.889364 43 1 0 -1.563613 11.555353 0.430272 44 1 0 -0.969555 11.061134 4.855779 45 1 0 -0.295164 10.072930 6.166295 46 1 0 -0.483400 6.483233 3.642196 47 1 0 -2.259522 6.476109 3.593538 48 1 0 -1.340554 7.402896 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878592 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240705 4.790770 0.000000 5 N 5.404243 3.887237 5.496627 2.813315 0.000000 6 N 5.880684 5.185552 6.094924 3.050195 1.348895 7 N 7.594316 5.326675 5.334368 4.375106 2.190194 8 N 2.554237 5.227235 7.407094 2.741121 4.327963 9 N 9.347172 12.623639 13.060711 8.942831 10.043745 10 C 7.166403 5.842776 5.956359 3.969750 2.078860 11 C 6.565028 4.021487 5.004109 3.712098 1.346330 12 C 4.052364 3.010395 5.788332 2.423203 1.440328 13 C 4.016552 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901188 2.439844 3.830028 15 C 3.745342 3.807491 5.653685 2.938094 5.021351 16 C 1.737269 4.195223 7.175797 2.927356 4.236828 17 C 1.715935 6.290643 9.527333 4.953484 5.854225 18 C 2.542637 6.303957 8.767377 4.042036 5.266847 19 C 8.187103 11.508040 12.167961 7.909058 9.045438 20 C 3.981206 7.579403 9.442992 4.702164 5.955626 21 C 4.702655 8.660634 10.779955 6.014860 6.926571 22 C 6.077075 9.883169 11.561192 6.894405 7.827720 23 C 6.762003 10.152056 11.140787 6.697970 7.882036 24 C 6.290519 9.251545 9.851675 5.549009 7.041915 25 C 4.973162 7.936319 8.932664 4.418852 6.031301 26 C 5.250956 2.377754 3.626516 2.353828 2.971197 27 C 6.422948 3.628301 2.350528 2.641934 3.577589 28 C 7.600970 4.084809 1.343788 4.028587 4.582851 29 C 7.841918 3.621063 2.353818 4.940722 5.064339 30 C 6.917150 2.347579 3.612445 4.792432 4.653297 31 C 5.584535 1.357130 4.071725 3.680850 3.646239 32 H 7.950036 6.917075 6.590180 4.692643 3.120632 33 H 6.755094 3.411740 4.766457 4.193429 2.135012 34 H 4.103584 4.773862 5.744244 0.976776 3.184117 35 H 2.854103 2.261193 6.240963 3.359508 4.114245 36 H 2.453039 7.201809 10.606800 6.015211 6.773021 37 H 4.428904 8.665772 11.306523 6.516444 7.169662 38 H 6.780367 10.743935 12.600886 7.913704 8.667922 39 H 7.116240 9.698041 9.693752 5.743781 7.382657 40 H 4.909278 7.322494 7.941120 3.581887 5.557743 41 H 6.564036 4.515821 2.594784 2.241727 3.684061 42 H 8.880978 4.509914 2.595691 5.985037 6.027199 43 H 7.355701 2.558905 4.512865 5.762481 5.393345 44 H 4.124478 2.311248 6.104767 3.362980 2.074409 45 H 3.460582 3.835985 6.737296 2.730095 2.041769 46 H 4.225123 4.648971 5.544247 2.590450 5.127828 47 H 3.521540 4.385086 6.631426 3.926340 5.936539 48 H 4.645030 3.482838 4.929890 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383813 6.348826 0.000000 9 N 9.029079 11.077025 7.618973 0.000000 10 C 1.321310 1.358097 5.657647 9.762094 0.000000 11 C 2.204519 1.319944 5.597109 11.187974 2.084516 12 C 2.424593 3.593499 3.340503 9.959576 3.461156 13 C 3.273220 4.333058 2.940467 9.943084 4.231074 14 C 4.589386 5.835223 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159803 10.332144 6.695200 16 C 4.677203 6.377216 1.303263 8.881318 5.934404 17 C 5.943391 7.970651 2.304699 7.761209 7.263702 18 C 5.150922 7.275420 1.375945 6.857772 6.449180 19 C 8.095791 10.207903 6.473313 1.162879 8.917729 20 C 5.511322 7.742276 2.454619 5.390909 6.720179 21 C 6.393253 8.655123 3.724016 4.831616 7.565462 22 C 7.106696 9.356626 4.867431 3.508648 8.162110 23 C 7.044795 9.230725 5.076138 2.592529 7.992434 24 C 6.250226 8.375587 4.238422 3.511323 7.190634 25 C 5.433316 7.592215 2.857606 4.834383 6.514160 26 C 3.988635 4.244572 4.400543 11.270058 4.569793 27 C 4.324941 4.252572 5.167486 11.428361 4.621460 28 C 5.398127 4.793342 6.522824 12.739970 5.448413 29 C 6.099669 5.293826 7.193017 13.832571 6.152248 30 C 5.866553 5.283102 6.667067 13.710859 6.112846 31 C 4.880959 4.781065 5.333736 12.494646 5.373827 32 H 2.099694 2.149602 6.274286 9.437124 1.081367 33 H 3.231972 2.148492 6.090118 12.139930 3.144864 34 H 3.182516 4.908106 1.902351 8.094360 4.277826 35 H 5.081584 6.101703 3.318344 10.928126 6.122462 36 H 6.804448 8.862823 3.348067 7.720368 8.114260 37 H 6.752589 8.984401 4.064769 5.637614 7.959287 38 H 7.925824 10.163877 5.828668 3.486415 8.952633 39 H 6.529145 8.519964 4.881245 3.491907 7.336494 40 H 5.057356 7.087960 2.508651 5.651562 6.104456 41 H 4.100109 4.290291 4.914602 10.616403 4.393597 42 H 7.039239 6.003036 8.269765 14.831891 6.964415 43 H 6.670858 5.986898 7.427305 14.625821 6.902122 44 H 3.257206 3.977300 4.061077 10.898557 4.124785 45 H 2.509433 4.196489 2.737832 9.140750 3.748455 46 H 5.573921 6.819370 2.963687 9.587291 6.547155 47 H 6.605472 7.829787 3.475025 10.541233 7.670729 48 H 6.033844 6.809997 4.161063 11.277634 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152575 4.730156 4.783379 3.914721 4.694300 18 C 6.595219 4.327884 4.230247 3.663205 4.348723 19 C 10.230333 8.882763 8.860128 8.893532 9.232962 20 C 7.284062 5.294499 5.230217 4.917838 5.467517 21 C 8.259715 6.318190 6.466221 6.131149 6.767435 22 C 9.124388 7.394786 7.527898 7.325644 7.875346 23 C 9.120612 7.595169 7.562612 7.517965 7.907183 24 C 8.244762 6.768521 6.539467 6.571778 6.834381 25 C 7.283693 5.577559 5.289787 5.211592 5.526856 26 C 3.187781 2.501881 1.520215 2.534914 3.003671 27 C 3.530555 3.554585 2.528351 3.632797 3.691469 28 C 4.168900 4.687579 3.803897 4.786316 4.704179 29 C 4.503644 5.044316 4.345678 5.136570 5.145631 30 C 4.233927 4.364590 3.844057 4.426539 4.674103 31 C 3.585345 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447563 5.156849 6.582596 7.538694 33 H 1.080761 2.852962 3.508403 4.808386 5.814940 34 H 4.295600 2.645907 1.921543 2.493253 3.074590 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073346 5.684220 5.842371 4.953421 5.699919 37 H 8.504933 6.461478 6.755480 6.299475 7.055878 38 H 9.958027 8.250105 8.488256 8.260482 8.862089 39 H 8.496008 7.238721 6.887859 7.048132 7.168484 40 H 6.745927 5.109806 4.582080 4.582226 4.738113 41 H 3.809765 3.794613 2.720035 3.876127 3.841094 42 H 5.328229 6.089081 5.429933 6.190919 6.118175 43 H 4.911563 5.047597 4.693958 5.099724 5.387774 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960959 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217204 6.712440 27 C 4.871202 7.219547 6.525795 10.442679 7.322251 28 C 6.131966 8.520191 7.885139 11.776860 8.707323 29 C 6.577225 8.976025 8.528788 12.829393 9.503761 30 C 5.863393 8.196857 7.934524 12.654993 9.048683 31 C 4.511670 6.824616 6.573915 11.416459 7.715002 32 H 6.717556 7.858977 6.955256 8.688555 7.011039 33 H 5.681828 7.573861 7.147674 11.152986 7.986326 34 H 2.438422 4.158147 3.134370 7.031791 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024655 2.679261 4.596059 2.151553 41 H 4.892628 7.118910 6.249190 9.674093 6.856980 42 H 7.645509 10.047786 9.609155 13.845686 10.576906 43 H 6.507029 8.756779 8.636389 13.551736 9.826344 44 H 3.372594 5.092171 4.961936 9.806319 6.069306 45 H 2.548819 3.861792 3.477728 8.049276 4.410258 46 H 2.756493 4.803651 4.175087 8.525125 5.056952 47 H 2.704896 4.535585 4.423419 9.433456 5.598574 48 H 3.435119 5.728401 5.400113 10.195730 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007543 8.961580 7.862373 6.660557 27 C 8.639132 9.535588 9.288872 8.078748 7.007694 28 C 10.025495 10.920464 10.649299 9.419001 8.374429 29 C 10.786261 11.782323 11.638442 10.462434 9.334674 30 C 10.268267 11.367149 11.386866 10.303465 9.083360 31 C 8.911381 10.036437 10.117919 9.085113 7.830568 32 H 7.761419 8.185159 7.909293 7.165194 6.686171 33 H 8.994886 9.944509 9.993468 9.095101 8.052678 34 H 5.046315 5.933758 5.780069 4.672030 3.486327 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190148 8.970356 8.591796 7.330644 6.363150 42 H 11.865149 12.848925 12.675957 11.480413 10.375949 43 H 10.999975 12.151719 12.254728 11.216857 9.963314 44 H 7.014831 8.169439 8.490476 7.730027 6.501684 45 H 5.329025 6.429455 6.741459 6.042614 4.859315 46 H 6.421431 7.399888 7.262379 6.094710 4.867639 47 H 6.813357 7.961423 8.092915 7.109051 5.797982 48 H 7.821819 8.914316 8.894381 7.769387 6.492922 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454288 6.250318 7.045518 7.114160 33 H 3.003863 3.439697 3.809145 3.825687 3.427340 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272078 8.294959 9.591129 10.017106 9.193430 37 H 8.274167 9.081176 10.453934 11.100058 10.457235 38 H 9.982902 10.554109 11.939676 12.772534 12.313100 39 H 8.090882 8.121502 9.406839 10.543292 10.526770 40 H 5.850888 6.085931 7.431121 8.438509 8.276089 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887285 4.937917 4.012281 45 H 3.452595 4.467016 5.684713 6.104645 5.407506 46 H 3.330280 3.687995 4.792465 5.498566 5.264550 47 H 4.011965 4.752240 5.686141 6.010543 5.442431 48 H 2.666320 3.208606 3.972333 4.292074 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985634 4.160225 0.000000 34 H 4.430154 4.904158 4.871773 0.000000 35 H 2.818477 7.099683 4.746423 3.496034 0.000000 36 H 7.823066 8.658697 8.503194 5.196763 5.216679 37 H 9.077267 8.223413 9.177920 5.574813 6.812902 38 H 10.968047 8.931110 10.784767 6.955777 8.937267 39 H 9.386361 7.220449 9.367254 4.969292 8.062793 40 H 7.080899 6.347632 7.469323 2.716926 5.603334 41 H 3.370826 5.078891 4.003749 3.170885 4.529640 42 H 3.392104 7.810194 4.588064 6.932724 6.068788 43 H 2.137154 7.923255 3.976929 6.554193 4.568838 44 H 2.783449 5.160958 2.709673 3.634152 2.581677 45 H 4.090474 4.596335 3.803750 2.544768 3.047869 46 H 4.263418 7.280267 6.127759 2.638602 3.063296 47 H 4.439474 8.510898 6.752211 3.891695 2.521596 48 H 3.086875 7.768240 5.615351 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326243 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743709 10.009859 7.271401 5.399488 42 H 11.085382 12.184617 13.843445 11.519452 9.460385 43 H 9.704464 11.105266 13.066682 11.492363 9.196629 44 H 5.979352 7.016384 8.971316 8.255873 6.075086 45 H 4.761628 5.419011 7.242099 6.629220 4.570224 46 H 5.819869 6.867586 8.431890 6.314245 3.972001 47 H 5.435428 7.015248 8.902932 7.514366 5.115274 48 H 6.733474 8.114481 9.912035 8.024175 5.638485 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933767 4.492467 0.000000 45 H 4.541884 7.159916 6.058753 1.774487 0.000000 46 H 3.526082 6.463853 6.099976 4.760914 4.392314 47 H 4.919927 6.935400 6.024057 4.927446 4.838894 48 H 3.562831 5.198342 4.597863 4.426219 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695447792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151678508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 -0.000010 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1354 249. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000242 -0.000003271 -0.000002196 2 9 -0.000000406 -0.000001529 -0.000000917 3 9 0.000002454 0.000003103 0.000001573 4 8 0.000000702 0.000000853 0.000000471 5 7 -0.000002114 0.000000663 0.000001072 6 7 -0.000002442 0.000001494 0.000001606 7 7 -0.000002854 0.000002354 0.000002337 8 7 0.000000542 -0.000001071 -0.000000739 9 7 -0.000000316 0.000001667 0.000001190 10 6 -0.000002868 0.000002383 0.000002420 11 6 -0.000002386 0.000001336 0.000001565 12 6 -0.000001403 -0.000000326 0.000000095 13 6 0.000000295 -0.000000102 -0.000000056 14 6 0.000000931 -0.000001264 -0.000001152 15 6 0.000002530 -0.000001074 -0.000001408 16 6 0.000000205 -0.000001659 -0.000001295 17 6 -0.000000506 -0.000002829 -0.000001801 18 6 -0.000000202 -0.000001570 -0.000001138 19 6 0.000000035 0.000000947 0.000001063 20 6 -0.000000218 -0.000000905 -0.000000537 21 6 -0.000001007 -0.000001376 -0.000000763 22 6 -0.000001218 -0.000000646 -0.000000243 23 6 -0.000000339 0.000000475 0.000000324 24 6 0.000000635 0.000000924 0.000000303 25 6 0.000000589 0.000000269 -0.000000008 26 6 0.000000657 0.000000340 0.000000077 27 6 0.000001454 0.000001525 0.000000675 28 6 0.000001855 0.000001948 0.000000852 29 6 0.000001470 0.000001219 0.000000502 30 6 0.000000745 0.000000047 -0.000000194 31 6 0.000000365 -0.000000363 -0.000000374 32 1 -0.000003172 0.000003147 0.000003018 33 1 -0.000002247 0.000000946 0.000001182 34 1 0.000000546 0.000000504 0.000000215 35 1 0.000000446 -0.000001982 -0.000001549 36 1 -0.000000886 -0.000003523 -0.000002294 37 1 -0.000001623 -0.000002288 -0.000001215 38 1 -0.000001658 -0.000001135 -0.000000338 39 1 0.000001299 0.000001779 0.000000980 40 1 0.000001283 0.000000632 0.000000099 41 1 0.000001696 0.000002131 0.000001076 42 1 0.000001783 0.000001574 0.000000670 43 1 0.000000437 -0.000000569 -0.000000499 44 1 -0.000001895 -0.000001010 -0.000000261 45 1 -0.000001831 -0.000000758 -0.000000050 46 1 0.000002971 -0.000000325 -0.000000962 47 1 0.000002986 -0.000001891 -0.000002072 48 1 0.000002923 -0.000000797 -0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000046 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 68 DE= -2.82D-11 DEPred=-8.80D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00307 0.00337 0.00405 0.00846 Eigenvalues --- 0.01022 0.01175 0.01443 0.01603 0.01649 Eigenvalues --- 0.01812 0.01888 0.02039 0.02065 0.02124 Eigenvalues --- 0.02126 0.02149 0.02171 0.02180 0.02191 Eigenvalues --- 0.02193 0.02200 0.02215 0.02218 0.02222 Eigenvalues --- 0.02239 0.02242 0.02275 0.02308 0.02478 Eigenvalues --- 0.02504 0.02510 0.02707 0.03281 0.04362 Eigenvalues --- 0.04591 0.04925 0.04998 0.05446 0.05537 Eigenvalues --- 0.05652 0.05849 0.05984 0.06235 0.07175 Eigenvalues --- 0.07413 0.08280 0.08665 0.09320 0.12602 Eigenvalues --- 0.14836 0.15212 0.15823 0.15917 0.15988 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16020 Eigenvalues --- 0.16039 0.16055 0.16216 0.16597 0.18453 Eigenvalues --- 0.19178 0.19862 0.21693 0.22009 0.22134 Eigenvalues --- 0.22881 0.22989 0.23322 0.23546 0.23878 Eigenvalues --- 0.24273 0.24647 0.24912 0.24973 0.24997 Eigenvalues --- 0.25069 0.25599 0.25789 0.25903 0.26702 Eigenvalues --- 0.27136 0.27489 0.29191 0.30561 0.30669 Eigenvalues --- 0.31167 0.33103 0.33800 0.34428 0.34495 Eigenvalues --- 0.34623 0.34633 0.34722 0.35013 0.35302 Eigenvalues --- 0.35363 0.35387 0.35436 0.35454 0.35484 Eigenvalues --- 0.35659 0.35951 0.35982 0.36218 0.36852 Eigenvalues --- 0.40518 0.41234 0.41389 0.42454 0.42484 Eigenvalues --- 0.42996 0.43929 0.45403 0.46098 0.46524 Eigenvalues --- 0.46620 0.46932 0.47054 0.47335 0.47741 Eigenvalues --- 0.47885 0.48166 0.48793 0.50380 0.50855 Eigenvalues --- 0.52089 0.52735 0.54127 0.55861 0.59011 Eigenvalues --- 0.65216 0.67411 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.53652357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64087007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 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0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.461031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996076 7.974811 6.693977 2 9 0 -2.038129 10.787579 2.824710 3 9 0 2.440949 9.512466 0.035169 4 8 0 1.047970 8.396780 4.481106 5 7 0 1.087935 11.138995 5.108312 6 7 0 2.083344 10.848655 5.971087 7 7 0 2.747598 12.428238 4.491611 8 7 0 -0.526355 7.362082 6.472245 9 7 0 3.815188 4.285588 11.925219 10 6 0 3.051641 11.648992 5.561547 11 6 0 1.503436 12.072354 4.231497 12 6 0 -0.148086 10.400041 5.135556 13 6 0 -0.088706 9.166194 4.191895 14 6 0 -1.387569 8.313192 4.362776 15 6 0 -1.368390 7.090114 3.438881 16 6 0 -1.515881 7.867165 5.790906 17 6 0 -2.201030 7.295029 8.054209 18 6 0 -0.886079 7.039127 7.760470 19 6 0 3.019296 4.756701 11.220310 20 6 0 0.115071 6.461040 8.663558 21 6 0 -0.087261 6.431144 10.051187 22 6 0 0.859997 5.870701 10.893294 23 6 0 2.038727 5.334177 10.354914 24 6 0 2.256653 5.367958 8.970759 25 6 0 1.300284 5.927568 8.137024 26 6 0 0.048407 9.649377 2.757047 27 6 0 1.189593 9.340266 2.017450 28 6 0 1.330599 9.824672 0.724675 29 6 0 0.366471 10.621244 0.122428 30 6 0 -0.777357 10.936638 0.850029 31 6 0 -0.915589 10.450046 2.140767 32 1 0 4.011438 11.675360 6.058989 33 1 0 0.873584 12.455466 3.441209 34 1 0 0.878917 7.970457 5.343523 35 1 0 -2.246651 8.942978 4.115814 36 1 0 -2.738705 7.101047 8.971630 37 1 0 -0.983886 6.867277 10.480752 38 1 0 0.701049 5.852598 11.966630 39 1 0 3.171231 4.953656 8.558854 40 1 0 1.460896 5.950198 7.064504 41 1 0 1.965246 8.729733 2.462914 42 1 0 0.512651 10.983692 -0.889369 43 1 0 -1.563617 11.555333 0.430261 44 1 0 -0.969571 11.061135 4.855770 45 1 0 -0.295182 10.072936 6.166292 46 1 0 -0.483377 6.483233 3.642205 47 1 0 -2.259499 6.476097 3.593538 48 1 0 -1.340530 7.402885 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878580 0.000000 3 F 8.733003 5.428590 0.000000 4 O 4.629164 4.240704 4.790772 0.000000 5 N 5.404215 3.887237 5.496637 2.813313 0.000000 6 N 5.880652 5.185553 6.094949 3.050203 1.348895 7 N 7.594289 5.326679 5.334382 4.375100 2.190194 8 N 2.554237 5.227236 7.407090 2.741119 4.327969 9 N 9.347170 12.623647 13.060707 8.942830 10.043770 10 C 7.166372 5.842779 5.956386 3.969753 2.078860 11 C 6.565004 4.021490 5.004111 3.712089 1.346330 12 C 4.052341 3.010391 5.788336 2.423202 1.440328 13 C 4.016542 2.880682 4.878260 1.402738 2.473105 14 C 2.852419 2.985208 5.901185 2.439844 3.830027 15 C 3.745358 3.807493 5.653680 2.938095 5.021351 16 C 1.737269 4.195221 7.175794 2.927354 4.236823 17 C 1.715935 6.290635 9.527328 4.953475 5.854201 18 C 2.542637 6.303954 8.767371 4.042028 5.266839 19 C 8.187102 11.508046 12.167956 7.909056 9.045460 20 C 3.981205 7.579403 9.442986 4.702158 5.955627 21 C 4.702656 8.660621 10.779934 6.014837 6.926540 22 C 6.077075 9.883160 11.561173 6.894386 7.827700 23 C 6.762001 10.152060 11.140781 6.697966 7.882053 24 C 6.290516 9.251560 9.851684 5.549023 7.041965 25 C 4.973158 7.936333 8.932673 4.418869 6.031348 26 C 5.250949 2.377754 3.626516 2.353828 2.971200 27 C 6.422943 3.628301 2.350528 2.641936 3.577595 28 C 7.600965 4.084810 1.343788 4.028589 4.582860 29 C 7.841912 3.621063 2.353818 4.940724 5.064348 30 C 6.917142 2.347579 3.612445 4.792433 4.653304 31 C 5.584527 1.357131 4.071725 3.680850 3.646243 32 H 7.950002 6.917079 6.590216 4.692648 3.120632 33 H 6.755075 3.411743 4.766443 4.193415 2.135012 34 H 4.103574 4.773861 5.744245 0.976776 3.184124 35 H 2.854103 2.261191 6.240959 3.359509 4.114245 36 H 2.453040 7.201801 10.606794 6.015200 6.772992 37 H 4.428906 8.665747 11.306490 6.516407 7.169597 38 H 6.780369 10.743921 12.600859 7.913677 8.667883 39 H 7.116237 9.698066 9.693774 5.743811 7.382735 40 H 4.909272 7.322519 7.941146 3.581929 5.557824 41 H 6.564032 4.515820 2.594784 2.241730 3.684067 42 H 8.880972 4.509914 2.595690 5.985039 6.027209 43 H 7.355692 2.558905 4.512865 5.762481 5.393351 44 H 4.124454 2.311245 6.104770 3.362980 2.074409 45 H 3.460551 3.835980 6.737299 2.730093 2.041768 46 H 4.225136 4.648972 5.544244 2.590452 5.127828 47 H 3.521564 4.385086 6.631420 3.926341 5.936538 48 H 4.645044 3.482841 4.929883 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348828 0.000000 9 N 9.029110 11.077050 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762124 0.000000 11 C 2.204519 1.319944 5.597112 11.187998 2.084516 12 C 2.424592 3.593499 3.340512 9.959599 3.461156 13 C 3.273225 4.333057 2.940468 9.943089 4.231077 14 C 4.589387 5.835221 2.469040 10.024012 5.680774 15 C 5.696768 6.822402 3.159793 10.332124 6.695204 16 C 4.677198 6.377211 1.303263 8.881317 5.934399 17 C 5.943359 7.970624 2.304699 7.761207 7.263670 18 C 5.150910 7.275408 1.375945 6.857771 6.449167 19 C 8.095817 10.207923 6.473312 1.162879 8.917753 20 C 5.511321 7.742272 2.454619 5.390908 6.720175 21 C 6.393211 8.655082 3.724012 4.831617 7.565415 22 C 7.106668 9.356595 4.867428 3.508648 8.162076 23 C 7.044814 9.230738 5.076137 2.592530 7.992450 24 C 6.250289 8.375640 4.238424 3.511323 7.190697 25 C 5.433375 7.592263 2.857609 4.834383 6.514217 26 C 3.988646 4.244575 4.400542 11.270061 4.569803 27 C 4.324960 4.252579 5.167484 11.428360 4.621479 28 C 5.398149 4.793355 6.522821 12.739970 5.448437 29 C 6.099687 5.293842 7.193014 13.832573 6.152270 30 C 5.866565 5.283115 6.667066 13.710863 6.112862 31 C 4.880968 4.781072 5.333736 12.494652 5.373837 32 H 2.099694 2.149602 6.274290 9.437156 1.081367 33 H 3.231972 2.148492 6.090121 12.139950 3.144864 34 H 3.182532 4.908109 1.902347 8.094361 4.277837 35 H 5.081585 6.101704 3.318345 10.928128 6.122463 36 H 6.804409 8.862790 3.348067 7.720364 8.114220 37 H 6.752507 8.984323 4.064762 5.637616 7.959199 38 H 7.925772 10.163824 5.828664 3.486416 8.952573 39 H 6.529246 8.520053 4.881249 3.491906 7.336599 40 H 5.057459 7.088045 2.508656 5.651564 6.104556 41 H 4.100129 4.290294 4.914599 10.616400 4.393616 42 H 7.039259 6.003053 8.269762 14.831892 6.964439 43 H 6.670868 5.986912 7.427304 14.625827 6.902136 44 H 3.257203 3.977302 4.061087 10.898581 4.124784 45 H 2.509429 4.196488 2.737842 9.140777 3.748452 46 H 5.573927 6.819368 2.963672 9.587264 6.547160 47 H 6.605475 7.829786 3.475013 10.541208 7.670732 48 H 6.033851 6.809997 4.161054 11.277613 6.882421 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313948 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805027 3.914520 2.552397 1.532929 0.000000 16 C 5.406630 2.952255 2.506221 1.501652 2.481448 17 C 7.152554 4.730139 4.783371 3.914722 4.694308 18 C 6.595211 4.327880 4.230242 3.663203 4.348719 19 C 10.230353 8.882783 8.860132 8.893529 9.232944 20 C 7.284062 5.294504 5.230215 4.917837 5.467508 21 C 8.259682 6.318169 6.466204 6.131143 6.767431 22 C 9.124366 7.394775 7.527886 7.325638 7.875338 23 C 9.120625 7.595185 7.562615 7.517962 7.907167 24 C 8.244809 6.768560 6.539484 6.571778 6.834357 25 C 7.283736 5.577598 5.289805 5.211593 5.526833 26 C 3.187779 2.501882 1.520215 2.534913 3.003670 27 C 3.530554 3.554588 2.528351 3.632795 3.691466 28 C 4.168903 4.687583 3.803898 4.786313 4.704175 29 C 4.503650 5.044319 4.345678 5.136566 5.145627 30 C 4.233934 4.364591 3.844057 4.426535 4.674100 31 C 3.585348 3.091978 2.557174 3.118692 3.630327 32 H 3.128483 4.447562 5.156854 6.582598 7.538700 33 H 1.080761 2.852962 3.508396 4.808381 5.814933 34 H 4.295601 2.645914 1.921544 2.493249 3.074582 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073321 5.684200 5.842362 4.953423 5.699930 37 H 8.504868 6.461432 6.755449 6.299465 7.055881 38 H 9.957985 8.250081 8.488236 8.260475 8.862084 39 H 8.496083 7.238780 6.887888 7.048135 7.168454 40 H 6.746002 5.109870 4.582116 4.582229 4.738081 41 H 3.809760 3.794617 2.720036 3.876126 3.841092 42 H 5.328237 6.089084 5.429933 6.190916 6.118171 43 H 4.911570 5.047597 4.693957 5.099720 5.387772 44 H 2.743728 1.090947 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746394 4.181839 46 H 5.960954 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715212 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033519 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423868 23 C 6.315176 5.207084 4.265265 1.429652 2.798385 24 C 5.530779 4.942125 3.759571 2.452700 2.423958 25 C 4.146938 3.759788 2.481439 3.719218 1.402341 26 C 3.850659 6.217945 5.720220 10.217206 6.712437 27 C 4.871200 7.219541 6.525790 10.442678 7.322246 28 C 6.131964 8.520186 7.885134 11.776858 8.707318 29 C 6.577221 8.976018 8.528782 12.829393 9.503757 30 C 5.863390 8.196850 7.934519 12.654996 9.048681 31 C 4.511668 6.824609 6.573911 11.416462 7.715001 32 H 6.717551 7.858942 6.955241 8.688580 7.011033 33 H 5.681825 7.573845 7.147668 11.153003 7.986326 34 H 2.438417 4.158135 3.134361 7.031791 3.726182 35 H 2.120691 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611134 2.940843 37 H 4.824671 2.748185 2.727459 4.585514 2.162158 38 H 6.863879 5.080326 4.649582 2.670627 3.409378 39 H 6.174066 5.881996 4.631239 2.673055 3.409293 40 H 3.762714 4.024648 2.679259 4.596061 2.151553 41 H 4.892627 7.118905 6.249185 9.674089 6.856975 42 H 7.645506 10.047780 9.609150 13.845686 10.576902 43 H 6.507025 8.756772 8.636384 13.551740 9.826341 44 H 3.372593 5.092156 4.961935 9.806341 6.069314 45 H 2.548814 3.861768 3.477724 8.049300 4.410265 46 H 2.756492 4.803657 4.175080 8.525099 5.056937 47 H 2.704896 4.535598 4.423416 9.433433 5.598564 48 H 3.435119 5.728409 5.400110 10.195710 6.506955 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791348 2.428897 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386694 0.000000 26 C 7.973701 9.007530 8.961580 7.862387 6.660572 27 C 8.639113 9.535572 9.288869 8.078760 7.007706 28 C 10.025477 10.920447 10.649296 9.419012 8.374441 29 C 10.786244 11.782308 11.638440 10.462445 9.334685 30 C 10.268252 11.367137 11.386867 10.303478 9.083373 31 C 8.911366 10.036426 10.117921 9.085128 7.830582 32 H 7.761365 8.185118 7.909309 7.165263 6.686232 33 H 8.994859 9.944490 9.993480 9.095140 8.052714 34 H 5.046294 5.933742 5.780067 4.672045 3.486344 35 H 6.797126 8.063769 8.385361 7.525357 6.151713 36 H 2.940130 4.261126 5.278178 5.287457 4.288013 37 H 1.085667 2.136178 3.391522 3.876742 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876930 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190127 8.970338 8.591791 7.330655 6.363162 42 H 11.865131 12.848909 12.675955 11.480424 10.375959 43 H 10.999961 12.151708 12.254730 11.216870 9.963326 44 H 7.014816 8.169432 8.490495 7.730066 6.501721 45 H 5.329005 6.429446 6.741479 6.042659 4.859360 46 H 6.421422 7.399874 7.262355 6.094678 4.867608 47 H 6.813360 7.961420 8.092895 7.109016 5.797949 48 H 7.821813 8.914307 8.894364 7.769364 6.492901 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541936 5.454311 6.250348 7.045545 7.114178 33 H 3.003853 3.439683 3.809133 3.825681 3.427339 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058865 4.098641 36 H 7.272071 8.294953 9.591123 10.017099 9.193423 37 H 8.274136 9.081143 10.453902 11.100027 10.457206 38 H 9.982881 10.554084 11.939651 12.772512 12.313081 39 H 8.090908 8.121528 9.406864 10.543316 10.526794 40 H 5.850918 6.085961 7.431148 8.438534 8.276113 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959728 4.887287 4.937919 4.012282 45 H 3.452595 4.467018 5.684716 6.104647 5.407506 46 H 3.330280 3.687994 4.792464 5.498564 5.264550 47 H 4.011964 4.752237 5.686136 6.010538 5.442427 48 H 2.666319 3.208602 3.972327 4.292069 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413225 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904171 4.871769 0.000000 35 H 2.818474 7.099685 4.746423 3.496032 0.000000 36 H 7.823058 8.658652 8.503175 5.196751 5.216682 37 H 9.077238 8.223316 9.177866 5.574779 6.812895 38 H 10.968029 8.931039 10.784732 6.955754 8.937264 39 H 9.386387 7.220567 9.367317 4.969321 8.062799 40 H 7.080926 6.347741 7.469385 2.716969 5.603339 41 H 3.370826 5.078915 4.003732 3.170886 4.529639 42 H 3.392104 7.810223 4.588060 6.932725 6.068783 43 H 2.137154 7.923271 3.976933 6.554193 4.568833 44 H 2.783449 5.160956 2.709680 3.634158 2.581678 45 H 4.090473 4.596331 3.803753 2.544774 3.047867 46 H 4.263418 7.280275 6.127749 2.638591 3.063296 47 H 4.439473 8.510902 6.752205 3.891686 2.521595 48 H 3.086875 7.768249 5.615343 3.736388 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326261 0.000000 38 H 4.728696 2.465039 0.000000 39 H 6.301509 4.961918 4.303816 0.000000 40 H 4.753760 4.299854 4.961626 2.480206 0.000000 41 H 8.194093 8.743675 10.009832 7.271427 5.399520 42 H 11.085375 12.184586 13.843422 11.519475 9.460408 43 H 9.704456 11.105239 13.066664 11.492387 9.196651 44 H 5.979334 7.016343 8.971297 8.255930 6.075143 45 H 4.761602 5.418960 7.242076 6.629284 4.570292 46 H 5.819877 6.867585 8.431881 6.314207 3.971958 47 H 5.435446 7.015264 8.902936 7.514321 5.115224 48 H 6.733484 8.114480 9.912028 8.024148 5.638458 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956669 2.525686 0.000000 44 H 4.446836 5.933768 4.492466 0.000000 45 H 4.541887 7.159918 6.058752 1.774487 0.000000 46 H 3.526081 6.463851 6.099975 4.760915 4.392312 47 H 4.919925 6.935394 6.024053 4.927446 4.838891 48 H 3.562827 5.198337 4.597861 4.426220 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695911037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152141587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000239 -0.000003213 -0.000002202 2 9 -0.000000183 -0.000001571 -0.000001177 3 9 0.000002691 0.000003046 0.000001397 4 8 0.000000843 0.000000805 0.000000193 5 7 -0.000002136 0.000001128 0.000000811 6 7 -0.000002101 0.000001457 0.000001788 7 7 -0.000002986 0.000002520 0.000002436 8 7 0.000000163 -0.000000951 -0.000000768 9 7 -0.000000315 0.000001681 0.000001159 10 6 -0.000002883 0.000002128 0.000002385 11 6 -0.000002263 0.000001215 0.000001561 12 6 -0.000001711 -0.000000809 0.000000074 13 6 0.000000381 0.000000346 -0.000000276 14 6 0.000000478 -0.000001893 -0.000000921 15 6 0.000002644 -0.000000820 -0.000001197 16 6 0.000000553 -0.000001631 -0.000001391 17 6 -0.000000685 -0.000002781 -0.000002042 18 6 0.000000119 -0.000001685 -0.000000965 19 6 -0.000000320 0.000001170 0.000000840 20 6 0.000000034 -0.000000980 -0.000000721 21 6 -0.000001043 -0.000001387 -0.000000854 22 6 -0.000000738 -0.000000907 -0.000000278 23 6 -0.000000258 0.000000432 0.000000212 24 6 0.000000623 0.000000934 0.000000734 25 6 0.000000503 0.000000326 0.000000118 26 6 0.000000597 0.000000340 0.000000108 27 6 0.000001540 0.000001543 0.000000668 28 6 0.000001595 0.000001948 0.000001230 29 6 0.000001512 0.000001245 0.000000387 30 6 0.000000736 0.000000026 -0.000000054 31 6 0.000000149 -0.000000289 -0.000000146 32 1 -0.000003165 0.000003168 0.000002967 33 1 -0.000002246 0.000000902 0.000001244 34 1 0.000000566 0.000000531 0.000000302 35 1 0.000000502 -0.000001930 -0.000001507 36 1 -0.000000996 -0.000003542 -0.000002180 37 1 -0.000001724 -0.000002324 -0.000001147 38 1 -0.000001733 -0.000001138 -0.000000365 39 1 0.000001178 0.000001878 0.000000974 40 1 0.000001333 0.000000634 0.000000172 41 1 0.000001668 0.000002095 0.000001051 42 1 0.000001752 0.000001593 0.000000663 43 1 0.000000470 -0.000000564 -0.000000556 44 1 -0.000001891 -0.000000976 -0.000000273 45 1 -0.000001797 -0.000000605 0.000000024 46 1 0.000002904 -0.000000322 -0.000001008 47 1 0.000002985 -0.000001931 -0.000002129 48 1 0.000002898 -0.000000844 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001497 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 0.000000083 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 69 DE= 2.14D-11 DEPred=-1.46D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00324 0.00348 0.00395 0.00857 Eigenvalues --- 0.01013 0.01167 0.01437 0.01630 0.01650 Eigenvalues --- 0.01816 0.01891 0.02044 0.02065 0.02123 Eigenvalues --- 0.02126 0.02146 0.02170 0.02182 0.02189 Eigenvalues --- 0.02192 0.02200 0.02216 0.02218 0.02222 Eigenvalues --- 0.02237 0.02242 0.02266 0.02311 0.02480 Eigenvalues --- 0.02491 0.02513 0.02709 0.03278 0.04326 Eigenvalues --- 0.04624 0.04907 0.04957 0.05447 0.05529 Eigenvalues --- 0.05646 0.05898 0.05916 0.06230 0.07040 Eigenvalues --- 0.07409 0.08282 0.08736 0.09351 0.12599 Eigenvalues --- 0.14829 0.15314 0.15821 0.15917 0.15987 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16020 Eigenvalues --- 0.16034 0.16059 0.16235 0.16619 0.18441 Eigenvalues --- 0.19163 0.19924 0.21647 0.22019 0.22136 Eigenvalues --- 0.22756 0.22985 0.23310 0.23549 0.23893 Eigenvalues --- 0.24361 0.24657 0.24911 0.24978 0.25003 Eigenvalues --- 0.25035 0.25571 0.25840 0.25916 0.26812 Eigenvalues --- 0.27195 0.27667 0.29211 0.30617 0.30746 Eigenvalues --- 0.31213 0.33098 0.33793 0.34427 0.34488 Eigenvalues --- 0.34600 0.34656 0.34713 0.35010 0.35307 Eigenvalues --- 0.35367 0.35386 0.35435 0.35454 0.35474 Eigenvalues --- 0.35658 0.35945 0.35978 0.36215 0.36858 Eigenvalues --- 0.40726 0.41209 0.41408 0.42416 0.42456 Eigenvalues --- 0.42996 0.43919 0.45402 0.46216 0.46508 Eigenvalues --- 0.46590 0.46919 0.47046 0.47338 0.47756 Eigenvalues --- 0.47906 0.48144 0.48704 0.50229 0.50848 Eigenvalues --- 0.52270 0.52738 0.54124 0.55905 0.59001 Eigenvalues --- 0.65152 0.67396 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.91243702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62282230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24105 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00002 -0.00002 -0.87300 D7 -2.97820 -0.00000 0.00000 -0.00002 -0.00002 -2.97822 D8 0.01010 -0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 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0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.421448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974784 6.693970 2 9 0 -2.038124 10.787593 2.824721 3 9 0 2.440937 9.512461 0.035162 4 8 0 1.047964 8.396763 4.481094 5 7 0 1.087957 11.138979 5.108305 6 7 0 2.083377 10.848621 5.971061 7 7 0 2.747620 12.428217 4.491594 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815199 4.285636 11.925238 10 6 0 3.051673 11.648955 5.561516 11 6 0 1.503451 12.072345 4.231495 12 6 0 -0.148070 10.400034 5.135558 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368414 7.090124 3.438879 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201044 7.295000 8.054201 18 6 0 -0.886087 7.039118 7.760471 19 6 0 3.019303 4.756738 11.220326 20 6 0 0.115066 6.461040 8.663562 21 6 0 -0.087295 6.431093 10.051186 22 6 0 0.859967 5.870661 10.893296 23 6 0 2.038730 5.334200 10.354926 24 6 0 2.256684 5.368032 8.970777 25 6 0 1.300311 5.927630 8.137038 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189585 9.340260 2.017445 28 6 0 1.330592 9.824671 0.724672 29 6 0 0.366468 10.621253 0.122431 30 6 0 -0.777357 10.936652 0.850038 31 6 0 -0.915588 10.450056 2.140773 32 1 0 4.011479 11.675310 6.058942 33 1 0 0.873589 12.455471 3.441221 34 1 0 0.878917 7.970450 5.343517 35 1 0 -2.246654 8.942991 4.115827 36 1 0 -2.738724 7.101006 8.971616 37 1 0 -0.983947 6.867174 10.480746 38 1 0 0.700996 5.852518 11.966628 39 1 0 3.171286 4.953778 8.558878 40 1 0 1.460946 5.950296 7.064522 41 1 0 1.965234 8.729719 2.462903 42 1 0 0.512648 10.983706 -0.889364 43 1 0 -1.563613 11.555355 0.430274 44 1 0 -0.969552 11.061135 4.855779 45 1 0 -0.295161 10.072929 6.166295 46 1 0 -0.483405 6.483234 3.642194 47 1 0 -2.259527 6.476112 3.593539 48 1 0 -1.340559 7.402899 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878594 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629173 4.240705 4.790769 0.000000 5 N 5.404248 3.887237 5.496626 2.813316 0.000000 6 N 5.880690 5.185552 6.094922 3.050195 1.348895 7 N 7.594321 5.326674 5.334368 4.375107 2.190194 8 N 2.554237 5.227235 7.407095 2.741121 4.327962 9 N 9.347172 12.623638 13.060712 8.942831 10.043741 10 C 7.166409 5.842776 5.956357 3.969750 2.078860 11 C 6.565032 4.021487 5.004109 3.712099 1.346330 12 C 4.052369 3.010395 5.788332 2.423203 1.440328 13 C 4.016553 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901188 2.439843 3.830028 15 C 3.745339 3.807490 5.653685 2.938094 5.021352 16 C 1.737269 4.195224 7.175797 2.927356 4.236828 17 C 1.715935 6.290645 9.527334 4.953486 5.854229 18 C 2.542637 6.303957 8.767378 4.042037 5.266848 19 C 8.187104 11.508039 12.167962 7.909058 9.045435 20 C 3.981206 7.579403 9.442993 4.702165 5.955626 21 C 4.702655 8.660636 10.779959 6.014864 6.926578 22 C 6.077075 9.883170 11.561196 6.894408 7.827725 23 C 6.762003 10.152055 11.140788 6.697970 7.882034 24 C 6.290519 9.251542 9.851673 5.549006 7.041906 25 C 4.973162 7.936316 8.932662 4.418849 6.031292 26 C 5.250958 2.377754 3.626516 2.353828 2.971197 27 C 6.422949 3.628301 2.350528 2.641934 3.577588 28 C 7.600971 4.084809 1.343788 4.028587 4.582850 29 C 7.841919 3.621063 2.353818 4.940723 5.064338 30 C 6.917151 2.347579 3.612445 4.792432 4.653297 31 C 5.584537 1.357130 4.071725 3.680850 3.646239 32 H 7.950042 6.917075 6.590178 4.692643 3.120632 33 H 6.755098 3.411739 4.766458 4.193430 2.135012 34 H 4.103585 4.773862 5.744244 0.976776 3.184116 35 H 2.854102 2.261193 6.240964 3.359508 4.114244 36 H 2.453039 7.201811 10.606801 6.015212 6.773026 37 H 4.428904 8.665777 11.306529 6.516450 7.169674 38 H 6.780367 10.743939 12.600891 7.913709 8.667930 39 H 7.116241 9.698037 9.693747 5.743776 7.382644 40 H 4.909279 7.322489 7.941115 3.581879 5.557728 41 H 6.564037 4.515821 2.594784 2.241728 3.684061 42 H 8.880979 4.509914 2.595691 5.985037 6.027199 43 H 7.355703 2.558905 4.512865 5.762481 5.393345 44 H 4.124483 2.311248 6.104767 3.362981 2.074409 45 H 3.460587 3.835985 6.737295 2.730095 2.041769 46 H 4.225120 4.648970 5.544247 2.590451 5.127828 47 H 3.521535 4.385084 6.631427 3.926341 5.936539 48 H 4.645027 3.482836 4.929891 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383812 6.348825 0.000000 9 N 9.029075 11.077021 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762090 0.000000 11 C 2.204519 1.319944 5.597108 11.187971 2.084516 12 C 2.424593 3.593499 3.340502 9.959574 3.461156 13 C 3.273219 4.333059 2.940467 9.943083 4.231074 14 C 4.589385 5.835223 2.469042 10.024015 5.680773 15 C 5.696763 6.822403 3.159806 10.332148 6.695200 16 C 4.677203 6.377217 1.303263 8.881318 5.934405 17 C 5.943396 7.970656 2.304699 7.761210 7.263707 18 C 5.150923 7.275422 1.375945 6.857772 6.449182 19 C 8.095787 10.207900 6.473313 1.162879 8.917726 20 C 5.511322 7.742276 2.454619 5.390909 6.720179 21 C 6.393261 8.655131 3.724017 4.831616 7.565471 22 C 7.106702 9.356632 4.867432 3.508648 8.162116 23 C 7.044792 9.230723 5.076138 2.592529 7.992432 24 C 6.250215 8.375578 4.238422 3.511323 7.190624 25 C 5.433305 7.592206 2.857606 4.834383 6.514150 26 C 3.988634 4.244571 4.400543 11.270058 4.569792 27 C 4.324939 4.252571 5.167487 11.428361 4.621459 28 C 5.398125 4.793341 6.522824 12.739971 5.448412 29 C 6.099667 5.293825 7.193017 13.832572 6.152246 30 C 5.866552 5.283101 6.667067 13.710859 6.112845 31 C 4.880959 4.781065 5.333736 12.494646 5.373826 32 H 2.099694 2.149602 6.274285 9.437120 1.081367 33 H 3.231972 2.148492 6.090118 12.139927 3.144864 34 H 3.182515 4.908106 1.902351 8.094360 4.277825 35 H 5.081583 6.101702 3.318344 10.928126 6.122461 36 H 6.804455 8.862829 3.348067 7.720369 8.114267 37 H 6.752603 8.984416 4.064771 5.637614 7.959302 38 H 7.925834 10.163888 5.828669 3.486415 8.952644 39 H 6.529128 8.519948 4.881245 3.491907 7.336476 40 H 5.057338 7.087944 2.508650 5.651562 6.104438 41 H 4.100107 4.290291 4.914602 10.616404 4.393596 42 H 7.039238 6.003035 8.269765 14.831892 6.964414 43 H 6.670857 5.986897 7.427305 14.625821 6.902121 44 H 3.257206 3.977300 4.061076 10.898554 4.124785 45 H 2.509434 4.196489 2.737830 9.140747 3.748455 46 H 5.573921 6.819371 2.963690 9.587296 6.547156 47 H 6.605472 7.829788 3.475028 10.541238 7.670729 48 H 6.033843 6.809997 4.161065 11.277638 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481448 17 C 7.152579 4.730160 4.783381 3.914721 4.694299 18 C 6.595221 4.327885 4.230247 3.663205 4.348724 19 C 10.230331 8.882760 8.860127 8.893532 9.232966 20 C 7.284063 5.294499 5.230217 4.917839 5.467519 21 C 8.259721 6.318194 6.466225 6.131150 6.767436 22 C 9.124393 7.394789 7.527901 7.325645 7.875348 23 C 9.120610 7.595167 7.562612 7.517966 7.907187 24 C 8.244754 6.768514 6.539464 6.571778 6.834386 25 C 7.283685 5.577552 5.289784 5.211592 5.526860 26 C 3.187781 2.501881 1.520215 2.534914 3.003671 27 C 3.530555 3.554584 2.528351 3.632797 3.691469 28 C 4.168900 4.687579 3.803897 4.786316 4.704179 29 C 4.503643 5.044316 4.345678 5.136570 5.145631 30 C 4.233927 4.364590 3.844057 4.426539 4.674102 31 C 3.585344 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538694 33 H 1.080761 2.852962 3.508404 4.808386 5.814941 34 H 4.295600 2.645907 1.921543 2.493253 3.074592 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073352 5.684225 5.842373 4.953421 5.699917 37 H 8.504945 6.461488 6.755486 6.299477 7.055878 38 H 9.958036 8.250111 8.488260 8.260483 8.862090 39 H 8.495994 7.238711 6.887853 7.048132 7.168489 40 H 6.745913 5.109795 4.582073 4.582226 4.738119 41 H 3.809765 3.794613 2.720035 3.876127 3.841095 42 H 5.328229 6.089081 5.429933 6.190920 6.118175 43 H 4.911562 5.047597 4.693958 5.099724 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960959 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217953 5.720225 10.217204 6.712440 27 C 4.871202 7.219548 6.525796 10.442680 7.322252 28 C 6.131967 8.520192 7.885140 11.776861 8.707324 29 C 6.577225 8.976026 8.528788 12.829393 9.503761 30 C 5.863394 8.196858 7.934525 12.654993 9.048684 31 C 4.511671 6.824617 6.573916 11.416458 7.715003 32 H 6.717557 7.858983 6.955258 8.688551 7.011040 33 H 5.681829 7.573864 7.147675 11.152984 7.986326 34 H 2.438423 4.158148 3.134371 7.031791 3.726189 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214265 6.611140 2.940846 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892629 7.118912 6.249191 9.674094 6.856982 42 H 7.645510 10.047787 9.609156 13.845687 10.576907 43 H 6.507029 8.756781 8.636390 13.551735 9.826344 44 H 3.372595 5.092175 4.961937 9.806316 6.069306 45 H 2.548820 3.861796 3.477729 8.049273 4.410257 46 H 2.756493 4.803649 4.175088 8.525129 5.056955 47 H 2.704896 4.535582 4.423419 9.433461 5.598576 48 H 3.435119 5.728400 5.400114 10.195733 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007546 8.961580 7.862370 6.660554 27 C 8.639136 9.535592 9.288873 8.078746 7.007691 28 C 10.025499 10.920467 10.649299 9.418998 8.374427 29 C 10.786265 11.782326 11.638442 10.462432 9.334671 30 C 10.268270 11.367152 11.386866 10.303463 9.083358 31 C 8.911384 10.036439 10.117919 9.085111 7.830565 32 H 7.761428 8.185167 7.909291 7.165183 6.686161 33 H 8.994891 9.944513 9.993466 9.095094 8.052671 34 H 5.046318 5.933761 5.780069 4.672027 3.486323 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287466 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876569 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970360 8.591797 7.330642 6.363147 42 H 11.865152 12.848928 12.675957 11.480411 10.375946 43 H 10.999978 12.151721 12.254728 11.216855 9.963311 44 H 7.014835 8.169441 8.490475 7.730021 6.501678 45 H 5.329030 6.429457 6.741456 6.042607 4.859308 46 H 6.421432 7.399890 7.262383 6.094715 4.867644 47 H 6.813356 7.961424 8.092919 7.109057 5.797988 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454287 6.250317 7.045517 7.114158 33 H 3.003864 3.439699 3.809146 3.825688 3.427341 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058871 4.098646 36 H 7.272080 8.294961 9.591130 10.017107 9.193432 37 H 8.274173 9.081182 10.453940 11.100064 10.457241 38 H 9.982906 10.554114 11.939681 12.772539 12.313104 39 H 8.090877 8.121497 9.406835 10.543288 10.526765 40 H 5.850882 6.085925 7.431116 8.438504 8.276084 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887284 4.937917 4.012281 45 H 3.452595 4.467016 5.684713 6.104645 5.407506 46 H 3.330280 3.687995 4.792465 5.498565 5.264550 47 H 4.011965 4.752241 5.686141 6.010543 5.442430 48 H 2.666320 3.208607 3.972333 4.292074 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904157 4.871773 0.000000 35 H 2.818478 7.099683 4.746423 3.496034 0.000000 36 H 7.823067 8.658704 8.503198 5.196765 5.216679 37 H 9.077272 8.223430 9.177931 5.574818 6.812903 38 H 10.968051 8.931123 10.784774 6.955781 8.937268 39 H 9.386357 7.220429 9.367242 4.969287 8.062792 40 H 7.080894 6.347613 7.469311 2.716918 5.603332 41 H 3.370826 5.078890 4.003751 3.170885 4.529641 42 H 3.392104 7.810192 4.588064 6.932725 6.068789 43 H 2.137154 7.923254 3.976929 6.554193 4.568839 44 H 2.783449 5.160957 2.709672 3.634151 2.581676 45 H 4.090474 4.596335 3.803750 2.544767 3.047869 46 H 4.263417 7.280268 6.127760 2.638604 3.063296 47 H 4.439474 8.510898 6.752211 3.891696 2.521595 48 H 3.086874 7.768240 5.615351 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743715 10.009864 7.271397 5.399482 42 H 11.085383 12.184623 13.843450 11.519448 9.460380 43 H 9.704465 11.105271 13.066686 11.492358 9.196624 44 H 5.979356 7.016393 8.971321 8.255864 6.075076 45 H 4.761634 5.419021 7.242104 6.629210 4.570212 46 H 5.819867 6.867587 8.431892 6.314253 3.972008 47 H 5.435425 7.015245 8.902932 7.514375 5.115284 48 H 6.733472 8.114481 9.912037 8.024181 5.638491 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933766 4.492467 0.000000 45 H 4.541884 7.159915 6.058753 1.774487 0.000000 46 H 3.526083 6.463853 6.099975 4.760914 4.392315 47 H 4.919928 6.935400 6.024056 4.927445 4.838894 48 H 3.562832 5.198342 4.597862 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694733093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150963848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000016 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2015 1029. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000011 -0.000003362 -0.000002150 2 9 -0.000000434 -0.000001523 -0.000000906 3 9 0.000002442 0.000003114 0.000001565 4 8 0.000000613 0.000000874 0.000000485 5 7 -0.000002130 0.000000555 0.000001105 6 7 -0.000002468 0.000001655 0.000001523 7 7 -0.000002713 0.000002448 0.000002320 8 7 0.000000705 -0.000001116 -0.000000815 9 7 -0.000000259 0.000001624 0.000001247 10 6 -0.000002836 0.000002242 0.000002521 11 6 -0.000002543 0.000001284 0.000001618 12 6 -0.000001434 -0.000000407 0.000000051 13 6 0.000000424 0.000000095 -0.000000074 14 6 0.000000949 -0.000001395 -0.000001102 15 6 0.000002548 -0.000001028 -0.000001387 16 6 -0.000000142 -0.000001479 -0.000001482 17 6 -0.000000469 -0.000002802 -0.000001872 18 6 -0.000000521 -0.000001584 -0.000000848 19 6 -0.000000314 0.000001164 0.000000731 20 6 -0.000000238 -0.000000882 -0.000000526 21 6 -0.000000893 -0.000001436 -0.000000566 22 6 -0.000000977 -0.000000747 -0.000000377 23 6 -0.000000342 0.000000460 0.000000507 24 6 0.000000644 0.000000880 0.000000587 25 6 0.000000713 0.000000180 -0.000000018 26 6 0.000000706 0.000000263 0.000000061 27 6 0.000001403 0.000001549 0.000000687 28 6 0.000001850 0.000001921 0.000000916 29 6 0.000001513 0.000001213 0.000000461 30 6 0.000000753 0.000000060 -0.000000225 31 6 0.000000419 -0.000000425 -0.000000292 32 1 -0.000003155 0.000003170 0.000002996 33 1 -0.000002241 0.000000957 0.000001153 34 1 0.000000570 0.000000512 0.000000196 35 1 0.000000441 -0.000001967 -0.000001551 36 1 -0.000000818 -0.000003516 -0.000002357 37 1 -0.000001632 -0.000002264 -0.000001254 38 1 -0.000001666 -0.000001112 -0.000000469 39 1 0.000001239 0.000001805 0.000000958 40 1 0.000001276 0.000000644 0.000000023 41 1 0.000001664 0.000002153 0.000001066 42 1 0.000001776 0.000001580 0.000000669 43 1 0.000000412 -0.000000551 -0.000000515 44 1 -0.000001880 -0.000001021 -0.000000243 45 1 -0.000001809 -0.000000729 -0.000000070 46 1 0.000002966 -0.000000324 -0.000000968 47 1 0.000002974 -0.000001918 -0.000002079 48 1 0.000002924 -0.000000815 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000066 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 DE= 2.64D-11 DEPred=-2.42D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00265 0.00305 0.00338 0.00411 0.00844 Eigenvalues --- 0.01023 0.01182 0.01447 0.01593 0.01649 Eigenvalues --- 0.01812 0.01889 0.02038 0.02065 0.02124 Eigenvalues --- 0.02125 0.02150 0.02171 0.02178 0.02191 Eigenvalues --- 0.02194 0.02200 0.02215 0.02218 0.02223 Eigenvalues --- 0.02240 0.02242 0.02280 0.02309 0.02479 Eigenvalues --- 0.02502 0.02517 0.02710 0.03282 0.04373 Eigenvalues --- 0.04576 0.04932 0.04984 0.05442 0.05535 Eigenvalues --- 0.05653 0.05846 0.06005 0.06243 0.07225 Eigenvalues --- 0.07419 0.08276 0.08676 0.09317 0.12596 Eigenvalues --- 0.14781 0.15184 0.15832 0.15915 0.15987 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16020 Eigenvalues --- 0.16038 0.16055 0.16212 0.16601 0.18400 Eigenvalues --- 0.19185 0.19850 0.21719 0.22006 0.22130 Eigenvalues --- 0.22936 0.23007 0.23341 0.23551 0.23885 Eigenvalues --- 0.24237 0.24638 0.24916 0.24967 0.25006 Eigenvalues --- 0.25192 0.25619 0.25787 0.25895 0.26681 Eigenvalues --- 0.27117 0.27507 0.29185 0.30603 0.30673 Eigenvalues --- 0.31156 0.33143 0.33793 0.34428 0.34495 Eigenvalues --- 0.34603 0.34628 0.34717 0.35013 0.35307 Eigenvalues --- 0.35366 0.35388 0.35435 0.35456 0.35485 Eigenvalues --- 0.35661 0.35950 0.36007 0.36210 0.36853 Eigenvalues --- 0.40226 0.41219 0.41303 0.42403 0.42587 Eigenvalues --- 0.42997 0.43914 0.45402 0.46249 0.46503 Eigenvalues --- 0.46603 0.46927 0.47064 0.47336 0.47760 Eigenvalues --- 0.47907 0.48176 0.48881 0.50390 0.50985 Eigenvalues --- 0.52039 0.52783 0.54126 0.55883 0.59026 Eigenvalues --- 0.65282 0.67447 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-7.28215809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65167484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 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 0.000277 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.993758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996075 7.974815 6.693977 2 9 0 -2.038129 10.787578 2.824709 3 9 0 2.440950 9.512464 0.035171 4 8 0 1.047970 8.396783 4.481109 5 7 0 1.087931 11.138997 5.108315 6 7 0 2.083337 10.848661 5.971094 7 7 0 2.747594 12.428242 4.491618 8 7 0 -0.526355 7.362081 6.472243 9 7 0 3.815186 4.285580 11.925214 10 6 0 3.051634 11.648999 5.561556 11 6 0 1.503433 12.072356 4.231500 12 6 0 -0.148089 10.400042 5.135557 13 6 0 -0.088707 9.166195 4.191895 14 6 0 -1.387568 8.313191 4.362775 15 6 0 -1.368386 7.090112 3.438880 16 6 0 -1.515881 7.867164 5.790904 17 6 0 -2.201027 7.295034 8.054210 18 6 0 -0.886078 7.039129 7.760469 19 6 0 3.019295 4.756696 11.220305 20 6 0 0.115073 6.461041 8.663556 21 6 0 -0.087253 6.431156 10.051186 22 6 0 0.860004 5.870711 10.893293 23 6 0 2.038728 5.334174 10.354911 24 6 0 2.256647 5.367944 8.970755 25 6 0 1.300279 5.927556 8.137020 26 6 0 0.048408 9.649377 2.757047 27 6 0 1.189594 9.340266 2.017451 28 6 0 1.330601 9.824670 0.724675 29 6 0 0.366472 10.621240 0.122427 30 6 0 -0.777357 10.936635 0.850028 31 6 0 -0.915588 10.450045 2.140765 32 1 0 4.011430 11.675369 6.059002 33 1 0 0.873583 12.455465 3.441209 34 1 0 0.878916 7.970457 5.343523 35 1 0 -2.246651 8.942975 4.115811 36 1 0 -2.738701 7.101055 8.971632 37 1 0 -0.983872 6.867300 10.480753 38 1 0 0.701062 5.852616 11.966630 39 1 0 3.171219 4.953632 8.558848 40 1 0 1.460885 5.950178 7.064499 41 1 0 1.965247 8.729734 2.462916 42 1 0 0.512653 10.983688 -0.889370 43 1 0 -1.563617 11.555329 0.430259 44 1 0 -0.969575 11.061135 4.855770 45 1 0 -0.295187 10.072936 6.166292 46 1 0 -0.483373 6.483232 3.642207 47 1 0 -2.259495 6.476094 3.593537 48 1 0 -1.340525 7.402883 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878579 0.000000 3 F 8.733001 5.428590 0.000000 4 O 4.629162 4.240704 4.790773 0.000000 5 N 5.404209 3.887236 5.496641 2.813312 0.000000 6 N 5.880644 5.185552 6.094956 3.050204 1.348894 7 N 7.594282 5.326679 5.334390 4.375099 2.190194 8 N 2.554237 5.227236 7.407088 2.741117 4.327969 9 N 9.347169 12.623647 13.060703 8.942828 10.043772 10 C 7.166365 5.842779 5.956396 3.969754 2.078860 11 C 6.564998 4.021489 5.004115 3.712087 1.346330 12 C 4.052335 3.010391 5.788338 2.423202 1.440327 13 C 4.016539 2.880682 4.878261 1.402738 2.473105 14 C 2.852420 2.985208 5.901183 2.439843 3.830027 15 C 3.745361 3.807494 5.653677 2.938096 5.021352 16 C 1.737269 4.195221 7.175792 2.927353 4.236822 17 C 1.715936 6.290634 9.527326 4.953472 5.854194 18 C 2.542636 6.303953 8.767368 4.042026 5.266835 19 C 8.187100 11.508046 12.167952 7.909053 9.045461 20 C 3.981205 7.579402 9.442983 4.702155 5.955625 21 C 4.702656 8.660618 10.779928 6.014830 6.926529 22 C 6.077075 9.883157 11.561166 6.894380 7.827691 23 C 6.762001 10.152060 11.140777 6.697964 7.882053 24 C 6.290515 9.251563 9.851684 5.549025 7.041973 25 C 4.973158 7.936336 8.932674 4.418872 6.031357 26 C 5.250948 2.377754 3.626516 2.353828 2.971202 27 C 6.422941 3.628301 2.350527 2.641937 3.577599 28 C 7.600964 4.084810 1.343788 4.028590 4.582864 29 C 7.841911 3.621063 2.353818 4.940725 5.064352 30 C 6.917141 2.347580 3.612445 4.792434 4.653307 31 C 5.584526 1.357131 4.071724 3.680850 3.646244 32 H 7.949994 6.917079 6.590228 4.692650 3.120632 33 H 6.755071 3.411742 4.766445 4.193412 2.135012 34 H 4.103571 4.773861 5.744245 0.976776 3.184126 35 H 2.854104 2.261192 6.240958 3.359509 4.114245 36 H 2.453041 7.201799 10.606791 6.015196 6.772983 37 H 4.428907 8.665740 11.306480 6.516397 7.169578 38 H 6.780370 10.743916 12.600849 7.913668 8.667870 39 H 7.116236 9.698072 9.693777 5.743817 7.382751 40 H 4.909270 7.322524 7.941150 3.581938 5.557841 41 H 6.564031 4.515820 2.594784 2.241731 3.684070 42 H 8.880971 4.509915 2.595690 5.985039 6.027213 43 H 7.355691 2.558905 4.512865 5.762481 5.393353 44 H 4.124448 2.311245 6.104772 3.362980 2.074409 45 H 3.460543 3.835979 6.737300 2.730092 2.041768 46 H 4.225139 4.648974 5.544242 2.590453 5.127828 47 H 3.521569 4.385087 6.631417 3.926341 5.936538 48 H 4.645047 3.482844 4.929879 3.325335 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383821 6.348827 0.000000 9 N 9.029113 11.077050 7.618971 0.000000 10 C 1.321310 1.358097 5.657652 9.762125 0.000000 11 C 2.204519 1.319945 5.597112 11.187999 2.084516 12 C 2.424592 3.593499 3.340513 9.959601 3.461155 13 C 3.273227 4.333057 2.940468 9.943088 4.231079 14 C 4.589388 5.835221 2.469040 10.024011 5.680775 15 C 5.696770 6.822402 3.159791 10.332119 6.695206 16 C 4.677197 6.377209 1.303263 8.881316 5.934398 17 C 5.943350 7.970617 2.304700 7.761206 7.263662 18 C 5.150905 7.275404 1.375945 6.857770 6.449163 19 C 8.095819 10.207922 6.473311 1.162879 8.917754 20 C 5.511318 7.742269 2.454619 5.390907 6.720172 21 C 6.393197 8.655068 3.724012 4.831616 7.565400 22 C 7.106657 9.356583 4.867428 3.508647 8.162063 23 C 7.044814 9.230736 5.076136 2.592529 7.992449 24 C 6.250301 8.375649 4.238424 3.511322 7.190709 25 C 5.433386 7.592272 2.857610 4.834383 6.514228 26 C 3.988649 4.244577 4.400541 11.270059 4.569806 27 C 4.324966 4.252583 5.167482 11.428357 4.621485 28 C 5.398155 4.793362 6.522819 12.739967 5.448445 29 C 6.099693 5.293848 7.193013 13.832570 6.152277 30 C 5.866569 5.283119 6.667065 13.710862 6.112867 31 C 4.880970 4.781075 5.333735 12.494650 5.373840 32 H 2.099694 2.149602 6.274290 9.437157 1.081367 33 H 3.231972 2.148492 6.090120 12.139951 3.144864 34 H 3.182536 4.908111 1.902345 8.094359 4.277840 35 H 5.081586 6.101705 3.318345 10.928127 6.122464 36 H 6.804398 8.862780 3.348067 7.720362 8.114209 37 H 6.752484 8.984300 4.064760 5.637615 7.959174 38 H 7.925755 10.163805 5.828663 3.486414 8.952553 39 H 6.529267 8.520072 4.881250 3.491906 7.336621 40 H 5.057481 7.088064 2.508657 5.651564 6.104579 41 H 4.100136 4.290298 4.914597 10.616396 4.393623 42 H 7.039265 6.003061 8.269760 14.831890 6.964447 43 H 6.670870 5.986916 7.427303 14.625826 6.902140 44 H 3.257202 3.977302 4.061088 10.898583 4.124784 45 H 2.509427 4.196488 2.737843 9.140779 3.748451 46 H 5.573929 6.819369 2.963668 9.587257 6.547162 47 H 6.605476 7.829786 3.475011 10.541203 7.670733 48 H 6.033853 6.809999 4.161051 11.277607 6.882424 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313947 1.554478 0.000000 14 C 4.744095 2.547243 1.563283 0.000000 15 C 5.805027 3.914520 2.552397 1.532929 0.000000 16 C 5.406629 2.952255 2.506220 1.501652 2.481448 17 C 7.152547 4.730134 4.783368 3.914723 4.694311 18 C 6.595207 4.327878 4.230240 3.663203 4.348719 19 C 10.230353 8.882784 8.860130 8.893527 9.232939 20 C 7.284059 5.294503 5.230214 4.917836 5.467506 21 C 8.259671 6.318162 6.466199 6.131142 6.767431 22 C 9.124356 7.394769 7.527881 7.325637 7.875337 23 C 9.120625 7.595186 7.562613 7.517961 7.907163 24 C 8.244817 6.768568 6.539487 6.571778 6.834352 25 C 7.283744 5.577605 5.289808 5.211593 5.526828 26 C 3.187780 2.501883 1.520216 2.534912 3.003670 27 C 3.530556 3.554589 2.528352 3.632793 3.691465 28 C 4.168907 4.687585 3.803898 4.786311 4.704173 29 C 4.503654 5.044321 4.345678 5.136564 5.145625 30 C 4.233937 4.364593 3.844057 4.426534 4.674100 31 C 3.585349 3.091978 2.557174 3.118691 3.630327 32 H 3.128483 4.447562 5.156855 6.582598 7.538702 33 H 1.080761 2.852962 3.508394 4.808380 5.814933 34 H 4.295602 2.645917 1.921544 2.493247 3.074579 35 H 4.885646 2.750798 2.170792 1.093454 2.159325 36 H 8.073312 5.684194 5.842359 4.953423 5.699933 37 H 8.504849 6.461418 6.755440 6.299463 7.055882 38 H 9.957971 8.250072 8.488229 8.260473 8.862084 39 H 8.496098 7.238793 6.887894 7.048135 7.168447 40 H 6.746018 5.109883 4.582123 4.582230 4.738073 41 H 3.809762 3.794618 2.720036 3.876124 3.841090 42 H 5.328242 6.089086 5.429933 6.190914 6.118169 43 H 4.911573 5.047597 4.693957 5.099719 5.387771 44 H 2.743729 1.090946 2.192591 2.822934 4.235050 45 H 3.313024 1.091353 2.182442 2.746393 4.181838 46 H 5.960954 4.205224 2.766986 2.164610 1.092196 47 H 6.773830 4.715212 3.508133 2.174146 1.093166 48 H 5.768577 4.234729 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371445 0.000000 19 C 7.727952 6.612041 5.694902 0.000000 20 C 3.590170 2.535974 1.466988 4.228033 0.000000 21 C 4.717319 3.033520 2.501027 3.717701 1.402621 22 C 5.972020 4.411236 3.772080 2.451633 2.423868 23 C 6.315175 5.207084 4.265265 1.429651 2.798385 24 C 5.530779 4.942124 3.759570 2.452699 2.423958 25 C 4.146938 3.759787 2.481439 3.719217 1.402341 26 C 3.850659 6.217943 5.720218 10.217203 6.712435 27 C 4.871199 7.219539 6.525788 10.442675 7.322243 28 C 6.131963 8.520184 7.885132 11.776855 8.707315 29 C 6.577220 8.976017 8.528780 12.829390 9.503755 30 C 5.863389 8.196849 7.934518 12.654994 9.048680 31 C 4.511667 6.824608 6.573910 11.416461 7.715000 32 H 6.717549 7.858932 6.955235 8.688580 7.011028 33 H 5.681824 7.573840 7.147665 11.153003 7.986324 34 H 2.438416 4.158132 3.134358 7.031788 3.726179 35 H 2.120691 4.269516 4.331203 9.784117 5.693832 36 H 3.492741 1.080919 2.214263 6.611132 2.940842 37 H 4.824670 2.748187 2.727459 4.585514 2.162158 38 H 6.863878 5.080327 4.649582 2.670626 3.409378 39 H 6.174067 5.881994 4.631239 2.673054 3.409293 40 H 3.762714 4.024645 2.679259 4.596060 2.151553 41 H 4.892626 7.118903 6.249182 9.674085 6.856972 42 H 7.645505 10.047778 9.609148 13.845683 10.576900 43 H 6.507024 8.756771 8.636383 13.551738 9.826340 44 H 3.372592 5.092151 4.961933 9.806342 6.069313 45 H 2.548812 3.861761 3.477721 8.049302 4.410264 46 H 2.756491 4.803658 4.175079 8.525092 5.056934 47 H 2.704896 4.535602 4.423416 9.433428 5.598562 48 H 3.435119 5.728411 5.400109 10.195705 6.506953 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791348 2.428897 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386693 0.000000 26 C 7.973696 9.007525 8.961578 7.862389 6.660574 27 C 8.639107 9.535565 9.288866 8.078761 7.007708 28 C 10.025471 10.920441 10.649293 9.419012 8.374442 29 C 10.786238 11.782303 11.638438 10.462447 9.334687 30 C 10.268248 11.367133 11.386865 10.303480 9.083375 31 C 8.911362 10.036422 10.117920 9.085130 7.830584 32 H 7.761347 8.185103 7.909308 7.165276 6.686243 33 H 8.994849 9.944482 9.993479 9.095147 8.052721 34 H 5.046288 5.933736 5.780065 4.672047 3.486347 35 H 6.797125 8.063768 8.385361 7.525358 6.151714 36 H 2.940132 4.261127 5.278177 5.287455 4.288011 37 H 1.085667 2.136178 3.391522 3.876742 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146170 1.084716 41 H 8.190121 8.970331 8.591788 7.330656 6.363164 42 H 11.865126 12.848904 12.675952 11.480425 10.375960 43 H 10.999957 12.151704 12.254729 11.216872 9.963328 44 H 7.014809 8.169427 8.490496 7.730073 6.501728 45 H 5.328997 6.429440 6.741480 6.042666 4.859368 46 H 6.421421 7.399871 7.262350 6.094670 4.867601 47 H 6.813361 7.961420 8.092891 7.109009 5.797942 48 H 7.821813 8.914304 8.894359 7.769358 6.492896 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397222 1.386319 32 H 5.541939 5.454319 6.250358 7.045553 7.114184 33 H 3.003852 3.439683 3.809134 3.825684 3.427341 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759083 4.045829 5.007387 5.058864 4.098640 36 H 7.272069 8.294950 9.591120 10.017097 9.193422 37 H 8.274128 9.081134 10.453893 11.100019 10.457199 38 H 9.982873 10.554076 11.939643 12.772504 12.313075 39 H 8.090913 8.121532 9.406868 10.543320 10.526799 40 H 5.850924 6.085967 7.431152 8.438538 8.276118 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166067 43 H 3.412509 3.873739 3.385020 2.166224 1.084985 44 H 2.726534 3.959730 4.887290 4.937922 4.012284 45 H 3.452595 4.467019 5.684717 6.104648 5.407507 46 H 3.330281 3.687993 4.792462 5.498563 5.264550 47 H 4.011964 4.752235 5.686133 6.010536 5.442426 48 H 2.666319 3.208599 3.972324 4.292067 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413228 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904175 4.871769 0.000000 35 H 2.818474 7.099686 4.746424 3.496032 0.000000 36 H 7.823057 8.658639 8.503169 5.196747 5.216682 37 H 9.077231 8.223287 9.177849 5.574770 6.812893 38 H 10.968023 8.931016 10.784720 6.955747 8.937263 39 H 9.386391 7.220591 9.367330 4.969326 8.062801 40 H 7.080931 6.347765 7.469399 2.716978 5.603340 41 H 3.370825 5.078923 4.003731 3.170886 4.529638 42 H 3.392104 7.810233 4.588062 6.932725 6.068782 43 H 2.137154 7.923276 3.976935 6.554193 4.568833 44 H 2.783451 5.160955 2.709681 3.634160 2.581679 45 H 4.090473 4.596329 3.803754 2.544776 3.047867 46 H 4.263419 7.280277 6.127748 2.638588 3.063296 47 H 4.439473 8.510903 6.752204 3.891683 2.521594 48 H 3.086876 7.768252 5.615343 3.736386 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326265 0.000000 38 H 4.728698 2.465039 0.000000 39 H 6.301506 4.961918 4.303815 0.000000 40 H 4.753757 4.299854 4.961626 2.480207 0.000000 41 H 8.194090 8.743665 10.009823 7.271431 5.399526 42 H 11.085374 12.184578 13.843415 11.519479 9.460412 43 H 9.704455 11.105231 13.066658 11.492391 9.196656 44 H 5.979327 7.016330 8.971288 8.255941 6.075155 45 H 4.761593 5.418945 7.242067 6.629297 4.570307 46 H 5.819879 6.867585 8.431879 6.314197 3.971948 47 H 5.435451 7.015269 8.902938 7.514311 5.115212 48 H 6.733487 8.114481 9.912027 8.024141 5.638451 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956669 2.525686 0.000000 44 H 4.446838 5.933771 4.492468 0.000000 45 H 4.541888 7.159919 6.058752 1.774487 0.000000 46 H 3.526080 6.463850 6.099976 4.760916 4.392311 47 H 4.919923 6.935392 6.024052 4.927446 4.838889 48 H 3.562824 5.198334 4.597861 4.426222 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738684 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697220047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153450585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000004 0.000018 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2577 2503. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 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 -0.000000287 -0.000003169 -0.000002194 2 9 0.000000043 -0.000001667 -0.000001314 3 9 0.000002797 0.000003014 0.000001317 4 8 0.000000976 0.000000719 0.000000052 5 7 -0.000002070 0.000001413 0.000000611 6 7 -0.000001963 0.000001424 0.000001904 7 7 -0.000003096 0.000002609 0.000002398 8 7 0.000000087 -0.000000986 -0.000000658 9 7 -0.000000441 0.000001753 0.000001021 10 6 -0.000002962 0.000001957 0.000002401 11 6 -0.000002161 0.000001140 0.000001633 12 6 -0.000001829 -0.000001104 0.000000048 13 6 0.000000581 0.000000631 -0.000000271 14 6 0.000000169 -0.000002392 -0.000000822 15 6 0.000002725 -0.000000628 -0.000001047 16 6 0.000000676 -0.000001573 -0.000001290 17 6 -0.000000869 -0.000002700 -0.000002208 18 6 0.000000414 -0.000001716 -0.000001071 19 6 0.000000002 0.000000999 0.000001186 20 6 0.000000192 -0.000001042 -0.000000786 21 6 -0.000001181 -0.000001303 -0.000001033 22 6 -0.000000693 -0.000000932 -0.000000249 23 6 -0.000000281 0.000000442 0.000000053 24 6 0.000000606 0.000000966 0.000000704 25 6 0.000000344 0.000000403 0.000000098 26 6 0.000000389 0.000000391 0.000000156 27 6 0.000001781 0.000001514 0.000000522 28 6 0.000001448 0.000001993 0.000001367 29 6 0.000001499 0.000001261 0.000000357 30 6 0.000000805 -0.000000031 0.000000019 31 6 -0.000000197 -0.000000090 -0.000000034 32 1 -0.000003146 0.000003196 0.000002948 33 1 -0.000002248 0.000000882 0.000001247 34 1 0.000000525 0.000000563 0.000000382 35 1 0.000000501 -0.000001822 -0.000001536 36 1 -0.000001064 -0.000003571 -0.000002097 37 1 -0.000001761 -0.000002338 -0.000001120 38 1 -0.000001770 -0.000001147 -0.000000250 39 1 0.000001188 0.000001880 0.000000957 40 1 0.000001352 0.000000623 0.000000243 41 1 0.000001675 0.000002058 0.000001074 42 1 0.000001733 0.000001591 0.000000689 43 1 0.000000509 -0.000000587 -0.000000570 44 1 -0.000001934 -0.000000923 -0.000000334 45 1 -0.000001807 -0.000000564 0.000000098 46 1 0.000002878 -0.000000319 -0.000001030 47 1 0.000002978 -0.000001954 -0.000002162 48 1 0.000002888 -0.000000863 -0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000684 RMS 0.000000133 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 71 DE= 2.64D-11 DEPred=-2.99D-11 R=-8.81D-01 Trust test=-8.81D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00326 0.00352 0.00396 0.00858 Eigenvalues --- 0.01013 0.01164 0.01438 0.01636 0.01650 Eigenvalues --- 0.01817 0.01891 0.02045 0.02065 0.02122 Eigenvalues --- 0.02126 0.02145 0.02170 0.02181 0.02189 Eigenvalues --- 0.02192 0.02200 0.02216 0.02218 0.02222 Eigenvalues --- 0.02238 0.02242 0.02267 0.02313 0.02481 Eigenvalues --- 0.02494 0.02520 0.02716 0.03276 0.04321 Eigenvalues --- 0.04628 0.04905 0.04953 0.05449 0.05529 Eigenvalues --- 0.05644 0.05897 0.05942 0.06224 0.07012 Eigenvalues --- 0.07412 0.08282 0.08728 0.09338 0.12595 Eigenvalues --- 0.14796 0.15294 0.15831 0.15913 0.15986 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16021 Eigenvalues --- 0.16034 0.16056 0.16239 0.16630 0.18448 Eigenvalues --- 0.19160 0.19974 0.21650 0.22017 0.22116 Eigenvalues --- 0.22752 0.22984 0.23314 0.23552 0.23890 Eigenvalues --- 0.24353 0.24666 0.24915 0.24984 0.25007 Eigenvalues --- 0.25088 0.25592 0.25850 0.25915 0.26803 Eigenvalues --- 0.27206 0.27675 0.29220 0.30621 0.30721 Eigenvalues --- 0.31203 0.33146 0.33781 0.34426 0.34485 Eigenvalues --- 0.34600 0.34662 0.34716 0.35012 0.35311 Eigenvalues --- 0.35377 0.35388 0.35436 0.35458 0.35473 Eigenvalues --- 0.35659 0.35943 0.36000 0.36214 0.36872 Eigenvalues --- 0.40636 0.41189 0.41361 0.42433 0.42586 Eigenvalues --- 0.42998 0.43886 0.45402 0.46276 0.46515 Eigenvalues --- 0.46625 0.46925 0.47058 0.47342 0.47749 Eigenvalues --- 0.47948 0.48171 0.48783 0.50206 0.50876 Eigenvalues --- 0.52275 0.52786 0.54110 0.55931 0.58998 Eigenvalues --- 0.65171 0.67432 1.26380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.06554554D-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= 2.62021031D-03 Quartic linear search produced a step of -0.69644. Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 0.00000 3.28296 R2 3.24265 -0.00000 -0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 0.00000 2.65079 R6 1.84584 0.00000 -0.00000 0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 -0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 -0.00000 0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 -0.00000 0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 -0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 -0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 -0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 -0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 0.00000 2.65057 R34 2.65004 -0.00000 -0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 -0.00000 0.00000 2.05072 R39 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 -0.00000 0.00000 2.63897 R45 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 -0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 -0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 -0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 -0.00000 0.00000 0.00000 1.56355 A2 1.85584 -0.00000 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0.00000 0.00435 D101 -3.10098 0.00000 0.00000 0.00000 0.00000 -3.10098 D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 -0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 -0.00000 -0.00000 -0.00000 -0.03131 D106 3.09895 -0.00000 -0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 0.00000 3.13148 D122 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 -0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.925510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974798 6.693974 2 9 0 -2.038128 10.787583 2.824715 3 9 0 2.440945 9.512467 0.035167 4 8 0 1.047966 8.396770 4.481100 5 7 0 1.087946 11.138986 5.108308 6 7 0 2.083361 10.848635 5.971072 7 7 0 2.747609 12.428226 4.491603 8 7 0 -0.526358 7.362086 6.472249 9 7 0 3.815195 4.285614 11.925228 10 6 0 3.051658 11.648970 5.561530 11 6 0 1.503443 12.072350 4.231498 12 6 0 -0.148078 10.400036 5.135557 13 6 0 -0.088707 9.166191 4.191894 14 6 0 -1.387573 8.313193 4.362778 15 6 0 -1.368402 7.090118 3.438880 16 6 0 -1.515885 7.867164 5.790907 17 6 0 -2.201037 7.295016 8.054205 18 6 0 -0.886084 7.039123 7.760471 19 6 0 3.019301 4.756722 11.220317 20 6 0 0.115068 6.461041 8.663560 21 6 0 -0.087279 6.431118 10.051186 22 6 0 0.859982 5.870681 10.893295 23 6 0 2.038729 5.334190 10.354920 24 6 0 2.256669 5.367997 8.970768 25 6 0 1.300297 5.927600 8.137031 26 6 0 0.048404 9.649375 2.757046 27 6 0 1.189589 9.340264 2.017448 28 6 0 1.330597 9.824674 0.724675 29 6 0 0.366470 10.621250 0.122431 30 6 0 -0.777357 10.936645 0.850034 31 6 0 -0.915589 10.450050 2.140770 32 1 0 4.011460 11.675330 6.058963 33 1 0 0.873586 12.455470 3.441217 34 1 0 0.878917 7.970454 5.343521 35 1 0 -2.246653 8.942984 4.115820 36 1 0 -2.738715 7.101029 8.971624 37 1 0 -0.983917 6.867224 10.480749 38 1 0 0.701023 5.852557 11.966629 39 1 0 3.171259 4.953720 8.558866 40 1 0 1.460921 5.950248 7.064513 41 1 0 1.965241 8.729727 2.462909 42 1 0 0.512651 10.983702 -0.889365 43 1 0 -1.563615 11.555344 0.430268 44 1 0 -0.969561 11.061134 4.855773 45 1 0 -0.295173 10.072933 6.166293 46 1 0 -0.483392 6.483233 3.642199 47 1 0 -2.259514 6.476103 3.593538 48 1 0 -1.340546 7.402891 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629169 4.240705 4.790771 0.000000 5 N 5.404231 3.887238 5.496629 2.813315 0.000000 6 N 5.880670 5.185553 6.094931 3.050198 1.348895 7 N 7.594304 5.326679 5.334371 4.375105 2.190194 8 N 2.554236 5.227235 7.407094 2.741120 4.327965 9 N 9.347171 12.623641 13.060708 8.942829 10.043753 10 C 7.166390 5.842779 5.956366 3.969750 2.078860 11 C 6.565017 4.021490 5.004108 3.712095 1.346330 12 C 4.052354 3.010394 5.788332 2.423203 1.440328 13 C 4.016548 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901188 2.439844 3.830028 15 C 3.745349 3.807490 5.653685 2.938094 5.021351 16 C 1.737269 4.195221 7.175797 2.927355 4.236825 17 C 1.715935 6.290639 9.527332 4.953480 5.854214 18 C 2.542637 6.303955 8.767375 4.042033 5.266843 19 C 8.187102 11.508041 12.167957 7.909056 9.045445 20 C 3.981205 7.579402 9.442990 4.702161 5.955625 21 C 4.702656 8.660629 10.779947 6.014851 6.926559 22 C 6.077076 9.883165 11.561184 6.894397 7.827712 23 C 6.762002 10.152056 11.140784 6.697967 7.882041 24 C 6.290517 9.251549 9.851678 5.549013 7.041933 25 C 4.973160 7.936323 8.932667 4.418858 6.031318 26 C 5.250953 2.377754 3.626516 2.353828 2.971198 27 C 6.422947 3.628301 2.350528 2.641935 3.577590 28 C 7.600969 4.084810 1.343788 4.028588 4.582853 29 C 7.841916 3.621063 2.353818 4.940723 5.064341 30 C 6.917146 2.347579 3.612445 4.792433 4.653300 31 C 5.584531 1.357130 4.071725 3.680850 3.646241 32 H 7.950021 6.917078 6.590191 4.692644 3.120632 33 H 6.755086 3.411744 4.766451 4.193425 2.135012 34 H 4.103580 4.773861 5.744245 0.976776 3.184119 35 H 2.854103 2.261190 6.240962 3.359508 4.114245 36 H 2.453039 7.201805 10.606798 6.015206 6.773008 37 H 4.428906 8.665763 11.306510 6.516430 7.169637 38 H 6.780368 10.743929 12.600875 7.913693 8.667906 39 H 7.116238 9.698049 9.693759 5.743791 7.382686 40 H 4.909276 7.322502 7.941130 3.581902 5.557773 41 H 6.564035 4.515820 2.594784 2.241729 3.684062 42 H 8.880976 4.509914 2.595691 5.985037 6.027202 43 H 7.355697 2.558906 4.512865 5.762481 5.393347 44 H 4.124468 2.311247 6.104766 3.362980 2.074409 45 H 3.460568 3.835982 6.737296 2.730095 2.041768 46 H 4.225129 4.648970 5.544248 2.590451 5.127828 47 H 3.521551 4.385084 6.631427 3.926340 5.936539 48 H 4.645036 3.482838 4.929890 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383815 6.348826 0.000000 9 N 9.029089 11.077032 7.618972 0.000000 10 C 1.321310 1.358097 5.657648 9.762102 0.000000 11 C 2.204519 1.319944 5.597110 11.187981 2.084516 12 C 2.424593 3.593499 3.340506 9.959584 3.461156 13 C 3.273221 4.333058 2.940468 9.943085 4.231074 14 C 4.589386 5.835223 2.469041 10.024013 5.680774 15 C 5.696764 6.822403 3.159799 10.332135 6.695201 16 C 4.677200 6.377214 1.303263 8.881317 5.934401 17 C 5.943376 7.970639 2.304699 7.761209 7.263688 18 C 5.150916 7.275414 1.375945 6.857771 6.449174 19 C 8.095799 10.207908 6.473312 1.162879 8.917735 20 C 5.511320 7.742273 2.454619 5.390908 6.720176 21 C 6.393236 8.655106 3.724015 4.831616 7.565442 22 C 7.106684 9.356612 4.867430 3.508647 8.162095 23 C 7.044800 9.230728 5.076137 2.592529 7.992438 24 C 6.250248 8.375606 4.238422 3.511323 7.190656 25 C 5.433337 7.592232 2.857607 4.834383 6.514180 26 C 3.988639 4.244574 4.400542 11.270057 4.569796 27 C 4.324946 4.252574 5.167486 11.428359 4.621465 28 C 5.398133 4.793346 6.522823 12.739968 5.448420 29 C 6.099674 5.293832 7.193016 13.832570 6.152255 30 C 5.866557 5.283108 6.667066 13.710859 6.112852 31 C 4.880962 4.781069 5.333736 12.494647 5.373831 32 H 2.099694 2.149602 6.274287 9.437133 1.081367 33 H 3.231972 2.148492 6.090120 12.139936 3.144864 34 H 3.182520 4.908106 1.902350 8.094358 4.277828 35 H 5.081584 6.101703 3.318345 10.928126 6.122462 36 H 6.804431 8.862808 3.348067 7.720367 8.114242 37 H 6.752556 8.984370 4.064767 5.637615 7.959252 38 H 7.925803 10.163855 5.828666 3.486415 8.952608 39 H 6.529182 8.519997 4.881246 3.491906 7.336532 40 H 5.057394 7.087992 2.508653 5.651563 6.104493 41 H 4.100114 4.290291 4.914602 10.616400 4.393602 42 H 7.039245 6.003042 8.269764 14.831890 6.964423 43 H 6.670861 5.986904 7.427304 14.625822 6.902127 44 H 3.257205 3.977301 4.061081 10.898566 4.124785 45 H 2.509432 4.196489 2.737836 9.140760 3.748454 46 H 5.573922 6.819370 2.963681 9.587279 6.547156 47 H 6.605473 7.829788 3.475021 10.541222 7.670729 48 H 6.033846 6.809998 4.161059 11.277625 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552397 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152565 4.730148 4.783376 3.914721 4.694304 18 C 6.595215 4.327882 4.230245 3.663204 4.348722 19 C 10.230339 8.882769 8.860128 8.893530 9.232954 20 C 7.284062 5.294501 5.230216 4.917837 5.467514 21 C 8.259702 6.318182 6.466215 6.131147 6.767433 22 C 9.124378 7.394781 7.527893 7.325641 7.875343 23 C 9.120616 7.595174 7.562612 7.517963 7.907176 24 C 8.244779 6.768535 6.539473 6.571777 6.834371 25 C 7.283709 5.577573 5.289793 5.211592 5.526846 26 C 3.187781 2.501881 1.520215 2.534914 3.003671 27 C 3.530554 3.554585 2.528351 3.632797 3.691470 28 C 4.168901 4.687579 3.803897 4.786316 4.704179 29 C 4.503646 5.044316 4.345678 5.136569 5.145631 30 C 4.233930 4.364590 3.844057 4.426538 4.674102 31 C 3.585347 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156850 6.582596 7.538695 33 H 1.080761 2.852962 3.508402 4.808386 5.814940 34 H 4.295600 2.645909 1.921543 2.493252 3.074588 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073334 5.684211 5.842367 4.953422 5.699924 37 H 8.504907 6.461461 6.755469 6.299471 7.055879 38 H 9.958010 8.250096 8.488248 8.260479 8.862087 39 H 8.496036 7.238743 6.887869 7.048132 7.168471 40 H 6.745955 5.109830 4.582093 4.582227 4.738100 41 H 3.809763 3.794614 2.720035 3.876128 3.841095 42 H 5.328232 6.089081 5.429933 6.190919 6.118175 43 H 4.911567 5.047596 4.693957 5.099722 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960958 4.205223 2.766985 2.164609 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033518 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720222 10.217203 6.712438 27 C 4.871202 7.219545 6.525794 10.442677 7.322249 28 C 6.131966 8.520189 7.885138 11.776857 8.707321 29 C 6.577224 8.976022 8.528786 12.829392 9.503759 30 C 5.863392 8.196854 7.934522 12.654993 9.048682 31 C 4.511669 6.824613 6.573913 11.416459 7.715001 32 H 6.717553 7.858961 6.955249 8.688561 7.011035 33 H 5.681827 7.573854 7.147672 11.152991 7.986326 34 H 2.438421 4.158142 3.134367 7.031789 3.726185 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748182 2.727459 4.585513 2.162159 38 H 6.863881 5.080325 4.649582 2.670627 3.409378 39 H 6.174064 5.881999 4.631239 2.673055 3.409293 40 H 3.762713 4.024653 2.679261 4.596060 2.151553 41 H 4.892629 7.118909 6.249189 9.674090 6.856978 42 H 7.645508 10.047784 9.609153 13.845684 10.576905 43 H 6.507027 8.756776 8.636387 13.551736 9.826342 44 H 3.372593 5.092165 4.961936 9.806327 6.069310 45 H 2.548816 3.861781 3.477726 8.049285 4.410261 46 H 2.756493 4.803654 4.175085 8.525114 5.056946 47 H 2.704897 4.535591 4.423418 9.433446 5.598570 48 H 3.435119 5.728405 5.400112 10.195721 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973711 9.007538 8.961579 7.862377 6.660562 27 C 8.639125 9.535581 9.288870 8.078752 7.007698 28 C 10.025488 10.920457 10.649296 9.419004 8.374433 29 C 10.786254 11.782316 11.638440 10.462437 9.334677 30 C 10.268261 11.367144 11.386865 10.303469 9.083364 31 C 8.911375 10.036432 10.117919 9.085118 7.830572 32 H 7.761396 8.185141 7.909296 7.165218 6.686193 33 H 8.994875 9.944501 9.993472 9.095116 8.052691 34 H 5.046306 5.933751 5.780067 4.672035 3.486333 35 H 6.797127 8.063770 8.385360 7.525355 6.151710 36 H 2.940128 4.261126 5.278182 5.287463 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190140 8.970348 8.591793 7.330647 6.363154 42 H 11.865142 12.848918 12.675955 11.480417 10.375952 43 H 10.999970 12.151714 12.254728 11.216861 9.963318 44 H 7.014826 8.169437 8.490484 7.730042 6.501698 45 H 5.329018 6.429451 6.741467 6.042631 4.859333 46 H 6.421428 7.399882 7.262369 6.094696 4.867626 47 H 6.813358 7.961422 8.092906 7.109037 5.797968 48 H 7.821817 8.914312 8.894374 7.769377 6.492913 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541927 5.454295 6.250327 7.045527 7.114166 33 H 3.003861 3.439693 3.809141 3.825686 3.427342 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759084 4.045832 5.007391 5.058868 4.098643 36 H 7.272075 8.294957 9.591126 10.017103 9.193427 37 H 8.274155 9.081163 10.453922 11.100046 10.457224 38 H 9.982893 10.554099 11.939665 12.772525 12.313092 39 H 8.090891 8.121511 9.406848 10.543300 10.526778 40 H 5.850898 6.085942 7.431131 8.438518 8.276097 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887283 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104645 5.407505 46 H 3.330280 3.687995 4.792466 5.498566 5.264550 47 H 4.011965 4.752241 5.686141 6.010543 5.442430 48 H 2.666320 3.208607 3.972333 4.292074 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904161 4.871771 0.000000 35 H 2.818475 7.099683 4.746424 3.496034 0.000000 36 H 7.823062 8.658677 8.503185 5.196758 5.216680 37 H 9.077256 8.223374 9.177899 5.574799 6.812900 38 H 10.968039 8.931080 10.784752 6.955767 8.937266 39 H 9.386370 7.220492 9.367278 4.969302 8.062795 40 H 7.080908 6.347672 7.469347 2.716942 5.603335 41 H 3.370826 5.078897 4.003743 3.170886 4.529640 42 H 3.392104 7.810203 4.588062 6.932725 6.068786 43 H 2.137154 7.923261 3.976932 6.554193 4.568836 44 H 2.783448 5.160957 2.709674 3.634154 2.581677 45 H 4.090473 4.596334 3.803751 2.544770 3.047868 46 H 4.263417 7.280269 6.127757 2.638599 3.063296 47 H 4.439474 8.510899 6.752211 3.891692 2.521596 48 H 3.086875 7.768243 5.615350 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326250 0.000000 38 H 4.728693 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743696 10.009847 7.271410 5.399500 42 H 11.085379 12.184605 13.843436 11.519460 9.460393 43 H 9.704460 11.105256 13.066675 11.492371 9.196636 44 H 5.979344 7.016370 8.971309 8.255895 6.075107 45 H 4.761616 5.418992 7.242090 6.629245 4.570251 46 H 5.819873 6.867586 8.431887 6.314229 3.971983 47 H 5.435436 7.015255 8.902934 7.514347 5.115254 48 H 6.733479 8.114481 9.912032 8.024163 5.638474 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492465 0.000000 45 H 4.541885 7.159915 6.058752 1.774487 0.000000 46 H 3.526083 6.463854 6.099975 4.760914 4.392314 47 H 4.919928 6.935400 6.024056 4.927446 4.838893 48 H 3.562832 5.198342 4.597862 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696778295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153008939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= -0.000000 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000002 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2389. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2794 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2247 849. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000363 -0.000003168 -0.000002242 2 9 -0.000000268 -0.000001541 -0.000001043 3 9 0.000002522 0.000003079 0.000001544 4 8 0.000000808 0.000000891 0.000000387 5 7 -0.000002073 0.000000818 0.000001020 6 7 -0.000002417 0.000001366 0.000001659 7 7 -0.000002975 0.000002310 0.000002412 8 7 0.000000356 -0.000000958 -0.000000820 9 7 -0.000000320 0.000001681 0.000001179 10 6 -0.000002827 0.000002489 0.000002338 11 6 -0.000002302 0.000001294 0.000001490 12 6 -0.000001431 -0.000000253 0.000000146 13 6 0.000000151 -0.000000240 -0.000000052 14 6 0.000000829 -0.000001249 -0.000001120 15 6 0.000002546 -0.000001078 -0.000001370 16 6 0.000000505 -0.000001839 -0.000001159 17 6 -0.000000687 -0.000002837 -0.000001866 18 6 0.000000109 -0.000001577 -0.000001305 19 6 -0.000000321 0.000001137 0.000000788 20 6 -0.000000101 -0.000000958 -0.000000560 21 6 -0.000001061 -0.000001346 -0.000000742 22 6 -0.000000918 -0.000000811 -0.000000291 23 6 -0.000000094 0.000000366 0.000000323 24 6 0.000000568 0.000000932 0.000000624 25 6 0.000000663 0.000000216 0.000000001 26 6 0.000000627 0.000000434 0.000000082 27 6 0.000001531 0.000001481 0.000000676 28 6 0.000001793 0.000001978 0.000000839 29 6 0.000001422 0.000001231 0.000000532 30 6 0.000000759 0.000000006 -0.000000113 31 6 0.000000164 -0.000000236 -0.000000408 32 1 -0.000003187 0.000003127 0.000003016 33 1 -0.000002233 0.000000918 0.000001235 34 1 0.000000528 0.000000488 0.000000221 35 1 0.000000468 -0.000002014 -0.000001529 36 1 -0.000000981 -0.000003544 -0.000002153 37 1 -0.000001686 -0.000002286 -0.000001185 38 1 -0.000001715 -0.000001120 -0.000000325 39 1 0.000001212 0.000001850 0.000000969 40 1 0.000001272 0.000000654 0.000000163 41 1 0.000001718 0.000002096 0.000001093 42 1 0.000001785 0.000001570 0.000000671 43 1 0.000000476 -0.000000586 -0.000000490 44 1 -0.000001901 -0.000001032 -0.000000253 45 1 -0.000001830 -0.000000753 -0.000000024 46 1 0.000002959 -0.000000321 -0.000000961 47 1 0.000003000 -0.000001874 -0.000002079 48 1 0.000002918 -0.000000789 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001491 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 0.000000036 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 17 72 DE= -7.59D-11 DEPred=-3.93D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00304 0.00336 0.00402 0.00848 Eigenvalues --- 0.01016 0.01172 0.01437 0.01616 0.01648 Eigenvalues --- 0.01813 0.01889 0.02041 0.02065 0.02124 Eigenvalues --- 0.02127 0.02148 0.02170 0.02181 0.02190 Eigenvalues --- 0.02193 0.02200 0.02216 0.02219 0.02222 Eigenvalues --- 0.02238 0.02242 0.02271 0.02309 0.02480 Eigenvalues --- 0.02505 0.02518 0.02709 0.03279 0.04356 Eigenvalues --- 0.04610 0.04925 0.04990 0.05449 0.05537 Eigenvalues --- 0.05650 0.05882 0.05966 0.06222 0.07139 Eigenvalues --- 0.07418 0.08282 0.08695 0.09328 0.12617 Eigenvalues --- 0.14848 0.15287 0.15839 0.15911 0.15985 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16022 Eigenvalues --- 0.16036 0.16053 0.16226 0.16608 0.18508 Eigenvalues --- 0.19174 0.19920 0.21701 0.22017 0.22152 Eigenvalues --- 0.22821 0.22988 0.23312 0.23550 0.23895 Eigenvalues --- 0.24396 0.24654 0.24919 0.24978 0.24996 Eigenvalues --- 0.25077 0.25598 0.25856 0.25905 0.26785 Eigenvalues --- 0.27233 0.27712 0.29219 0.30592 0.30685 Eigenvalues --- 0.31203 0.33136 0.33804 0.34428 0.34494 Eigenvalues --- 0.34619 0.34660 0.34730 0.35012 0.35316 Eigenvalues --- 0.35377 0.35387 0.35436 0.35457 0.35475 Eigenvalues --- 0.35659 0.35949 0.35998 0.36223 0.36853 Eigenvalues --- 0.40425 0.41193 0.41450 0.42435 0.42683 Eigenvalues --- 0.43015 0.43899 0.45401 0.46365 0.46513 Eigenvalues --- 0.46629 0.46938 0.47075 0.47349 0.47743 Eigenvalues --- 0.47948 0.48214 0.48980 0.50347 0.50904 Eigenvalues --- 0.52262 0.52789 0.54094 0.55901 0.59013 Eigenvalues --- 0.65217 0.67523 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-9.56520281D-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= 2.62280515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24104 0.00000 0.00000 0.00000 0.00000 1.24104 D6 -0.87300 0.00000 0.00000 0.00000 0.00000 -0.87299 D7 -2.97822 0.00000 0.00000 0.00000 0.00000 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 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-3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.507311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974801 6.693975 2 9 0 -2.038129 10.787583 2.824712 3 9 0 2.440945 9.512465 0.035168 4 8 0 1.047968 8.396775 4.481102 5 7 0 1.087942 11.138990 5.108310 6 7 0 2.083355 10.848644 5.971079 7 7 0 2.747607 12.428229 4.491605 8 7 0 -0.526356 7.362085 6.472248 9 7 0 3.815192 4.285604 11.925225 10 6 0 3.051652 11.648979 5.561537 11 6 0 1.503442 12.072350 4.231496 12 6 0 -0.148081 10.400039 5.135556 13 6 0 -0.088707 9.166193 4.191894 14 6 0 -1.387572 8.313194 4.362778 15 6 0 -1.368398 7.090118 3.438881 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201035 7.295018 8.054206 18 6 0 -0.886082 7.039124 7.760471 19 6 0 3.019299 4.756714 11.220315 20 6 0 0.115070 6.461040 8.663559 21 6 0 -0.087272 6.431127 10.051187 22 6 0 0.859987 5.870688 10.893295 23 6 0 2.038729 5.334185 10.354918 24 6 0 2.256663 5.367982 8.970766 25 6 0 1.300293 5.927588 8.137029 26 6 0 0.048405 9.649377 2.757046 27 6 0 1.189590 9.340265 2.017449 28 6 0 1.330597 9.824672 0.724675 29 6 0 0.366470 10.621247 0.122429 30 6 0 -0.777357 10.936643 0.850032 31 6 0 -0.915590 10.450050 2.140768 32 1 0 4.011452 11.675342 6.058974 33 1 0 0.873588 12.455466 3.441211 34 1 0 0.878917 7.970457 5.343521 35 1 0 -2.246653 8.942982 4.115819 36 1 0 -2.738712 7.101031 8.971625 37 1 0 -0.983906 6.867242 10.480750 38 1 0 0.701032 5.852571 11.966630 39 1 0 3.171249 4.953696 8.558862 40 1 0 1.460913 5.950229 7.064510 41 1 0 1.965241 8.729729 2.462911 42 1 0 0.512651 10.983698 -0.889367 43 1 0 -1.563615 11.555340 0.430264 44 1 0 -0.969565 11.061136 4.855772 45 1 0 -0.295177 10.072936 6.166293 46 1 0 -0.483386 6.483234 3.642202 47 1 0 -2.259508 6.476101 3.593539 48 1 0 -1.340540 7.402890 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404227 3.887238 5.496633 2.813313 0.000000 6 N 5.880665 5.185554 6.094939 3.050200 1.348895 7 N 7.594301 5.326679 5.334375 4.375101 2.190194 8 N 2.554237 5.227237 7.407092 2.741120 4.327967 9 N 9.347170 12.623645 13.060707 8.942831 10.043760 10 C 7.166385 5.842780 5.956375 3.969751 2.078860 11 C 6.565015 4.021491 5.004108 3.712090 1.346330 12 C 4.052351 3.010394 5.788334 2.423203 1.440328 13 C 4.016546 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901187 2.439844 3.830028 15 C 3.745351 3.807492 5.653682 2.938095 5.021351 16 C 1.737269 4.195223 7.175795 2.927355 4.236825 17 C 1.715935 6.290640 9.527330 4.953479 5.854212 18 C 2.542637 6.303957 8.767373 4.042032 5.266843 19 C 8.187102 11.508045 12.167957 7.909057 9.045452 20 C 3.981205 7.579405 9.442988 4.702161 5.955628 21 C 4.702656 8.660628 10.779942 6.014847 6.926553 22 C 6.077076 9.883165 11.561180 6.894394 7.827709 23 C 6.762002 10.152060 11.140783 6.697968 7.882047 24 C 6.290517 9.251556 9.851680 5.549019 7.041946 25 C 4.973160 7.936329 8.932670 4.418864 6.031330 26 C 5.250952 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628302 2.350528 2.641935 3.577592 28 C 7.600968 4.084810 1.343788 4.028588 4.582856 29 C 7.841915 3.621063 2.353818 4.940723 5.064344 30 C 6.917146 2.347579 3.612445 4.792433 4.653302 31 C 5.584531 1.357130 4.071725 3.680850 3.646242 32 H 7.950016 6.917079 6.590202 4.692646 3.120632 33 H 6.755085 3.411744 4.766445 4.193418 2.135012 34 H 4.103578 4.773862 5.744244 0.976776 3.184120 35 H 2.854103 2.261192 6.240962 3.359508 4.114245 36 H 2.453040 7.201807 10.606796 6.015205 6.773005 37 H 4.428906 8.665759 11.306502 6.516422 7.169624 38 H 6.780368 10.743928 12.600869 7.913688 8.667899 39 H 7.116238 9.698058 9.693765 5.743800 7.382706 40 H 4.909275 7.322511 7.941136 3.581914 5.557793 41 H 6.564034 4.515821 2.594784 2.241728 3.684064 42 H 8.880976 4.509914 2.595691 5.985037 6.027205 43 H 7.355697 2.558905 4.512865 5.762481 5.393349 44 H 4.124466 2.311247 6.104768 3.362980 2.074409 45 H 3.460564 3.835982 6.737298 2.730095 2.041768 46 H 4.225130 4.648971 5.544244 2.590451 5.127827 47 H 3.521554 4.385086 6.631423 3.926341 5.936538 48 H 4.645038 3.482839 4.929886 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383817 6.348826 0.000000 9 N 9.029098 11.077038 7.618972 0.000000 10 C 1.321310 1.358097 5.657649 9.762111 0.000000 11 C 2.204519 1.319944 5.597110 11.187988 2.084516 12 C 2.424592 3.593499 3.340509 9.959591 3.461156 13 C 3.273223 4.333057 2.940468 9.943087 4.231075 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822401 3.159797 10.332131 6.695201 16 C 4.677199 6.377213 1.303263 8.881317 5.934400 17 C 5.943372 7.970636 2.304699 7.761208 7.263683 18 C 5.150914 7.275413 1.375945 6.857771 6.449172 19 C 8.095806 10.207913 6.473312 1.162879 8.917742 20 C 5.511321 7.742274 2.454619 5.390908 6.720176 21 C 6.393227 8.655098 3.724014 4.831616 7.565433 22 C 7.106679 9.356607 4.867430 3.508647 8.162088 23 C 7.044806 9.230732 5.076137 2.592529 7.992443 24 C 6.250265 8.375619 4.238423 3.511322 7.190672 25 C 5.433352 7.592244 2.857608 4.834382 6.514194 26 C 3.988642 4.244574 4.400543 11.270060 4.569800 27 C 4.324953 4.252575 5.167485 11.428360 4.621471 28 C 5.398140 4.793349 6.522822 12.739969 5.448427 29 C 6.099680 5.293835 7.193016 13.832572 6.152261 30 C 5.866561 5.283110 6.667067 13.710862 6.112856 31 C 4.880965 4.781070 5.333737 12.494650 5.373834 32 H 2.099694 2.149602 6.274287 9.437142 1.081367 33 H 3.231972 2.148492 6.090120 12.139941 3.144864 34 H 3.182524 4.908105 1.902349 8.094360 4.277830 35 H 5.081584 6.101704 3.318345 10.928127 6.122463 36 H 6.804425 8.862805 3.348067 7.720365 8.114237 37 H 6.752539 8.984354 4.064765 5.637615 7.959233 38 H 7.925792 10.163844 5.828666 3.486415 8.952595 39 H 6.529207 8.520018 4.881248 3.491906 7.336557 40 H 5.057419 7.088011 2.508655 5.651562 6.104517 41 H 4.100121 4.290291 4.914600 10.616400 4.393608 42 H 7.039252 6.003046 8.269763 14.831891 6.964430 43 H 6.670865 5.986908 7.427305 14.625825 6.902131 44 H 3.257204 3.977302 4.061084 10.898573 4.124785 45 H 2.509431 4.196489 2.737839 9.140768 3.748453 46 H 5.573924 6.819367 2.963678 9.587274 6.547157 47 H 6.605474 7.829786 3.475018 10.541217 7.670730 48 H 6.033848 6.809996 4.161058 11.277621 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805027 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952257 2.506222 1.501652 2.481448 17 C 7.152564 4.730147 4.783375 3.914721 4.694305 18 C 6.595215 4.327883 4.230244 3.663204 4.348721 19 C 10.230345 8.882775 8.860130 8.893530 9.232951 20 C 7.284063 5.294504 5.230217 4.917837 5.467512 21 C 8.259696 6.318179 6.466212 6.131146 6.767432 22 C 9.124375 7.394780 7.527891 7.325640 7.875341 23 C 9.120620 7.595180 7.562614 7.517963 7.907173 24 C 8.244791 6.768546 6.539479 6.571778 6.834367 25 C 7.283719 5.577584 5.289799 5.211593 5.526842 26 C 3.187779 2.501881 1.520215 2.534914 3.003670 27 C 3.530552 3.554586 2.528351 3.632796 3.691467 28 C 4.168900 4.687581 3.803897 4.786315 4.704177 29 C 4.503646 5.044317 4.345678 5.136568 5.145629 30 C 4.233931 4.364591 3.844057 4.426538 4.674101 31 C 3.585347 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447562 5.156852 6.582597 7.538697 33 H 1.080761 2.852962 3.508398 4.808383 5.814935 34 H 4.295598 2.645911 1.921543 2.493251 3.074586 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073333 5.684210 5.842366 4.953422 5.699925 37 H 8.504894 6.461451 6.755462 6.299469 7.055880 38 H 9.958002 8.250092 8.488244 8.260477 8.862086 39 H 8.496053 7.238759 6.887877 7.048134 7.168466 40 H 6.745972 5.109847 4.582103 4.582229 4.738094 41 H 3.809760 3.794615 2.720035 3.876126 3.841093 42 H 5.328233 6.089082 5.429933 6.190918 6.118173 43 H 4.911568 5.047597 4.693958 5.099723 5.387773 44 H 2.743727 1.090947 2.192590 2.822935 4.235048 45 H 3.313024 1.091353 2.182444 2.746395 4.181840 46 H 5.960954 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768576 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033518 2.501027 3.717701 1.402621 22 C 5.972021 4.411236 3.772080 2.451633 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452699 2.423958 25 C 4.146938 3.759790 2.481440 3.719217 1.402341 26 C 3.850661 6.217949 5.720222 10.217205 6.712439 27 C 4.871201 7.219544 6.525792 10.442678 7.322248 28 C 6.131965 8.520188 7.885136 11.776858 8.707320 29 C 6.577223 8.976022 8.528785 12.829393 9.503759 30 C 5.863392 8.196854 7.934522 12.654995 9.048683 31 C 4.511670 6.824613 6.573914 11.416461 7.715002 32 H 6.717552 7.858956 6.955246 8.688569 7.011035 33 H 5.681827 7.573853 7.147671 11.152996 7.986327 34 H 2.438420 4.158141 3.134365 7.031791 3.726185 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748183 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596059 2.151553 41 H 4.892628 7.118907 6.249186 9.674090 6.856977 42 H 7.645508 10.047783 9.609152 13.845685 10.576904 43 H 6.507028 8.756777 8.636388 13.551738 9.826344 44 H 3.372595 5.092165 4.961938 9.806334 6.069313 45 H 2.548816 3.861780 3.477727 8.049292 4.410265 46 H 2.756492 4.803654 4.175083 8.525109 5.056943 47 H 2.704896 4.535592 4.423417 9.433441 5.598568 48 H 3.435119 5.728405 5.400111 10.195717 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007536 8.961581 7.862382 6.660567 27 C 8.639121 9.535578 9.288870 8.078756 7.007702 28 C 10.025484 10.920454 10.649297 9.419008 8.374436 29 C 10.786251 11.782314 11.638441 10.462441 9.334681 30 C 10.268259 11.367143 11.386867 10.303474 9.083369 31 C 8.911373 10.036431 10.117921 9.085123 7.830577 32 H 7.761385 8.185133 7.909301 7.165236 6.686208 33 H 8.994870 9.944498 9.993475 9.095125 8.052700 34 H 5.046303 5.933749 5.780068 4.672040 3.486338 35 H 6.797127 8.063770 8.385361 7.525356 6.151712 36 H 2.940129 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970344 8.591793 7.330651 6.363157 42 H 11.865139 12.848916 12.675956 11.480420 10.375955 43 H 10.999968 12.151713 12.254730 11.216866 9.963322 44 H 7.014824 8.169437 8.490489 7.730053 6.501709 45 H 5.329015 6.429451 6.741473 6.042644 4.859345 46 H 6.421426 7.399880 7.262365 6.094691 4.867621 47 H 6.813358 7.961421 8.092902 7.109030 5.797962 48 H 7.821816 8.914310 8.894371 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541931 5.454303 6.250337 7.045535 7.114172 33 H 3.003855 3.439685 3.809134 3.825681 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098644 36 H 7.272075 8.294956 9.591126 10.017103 9.193427 37 H 8.274149 9.081156 10.453915 11.100040 10.457219 38 H 9.982889 10.554094 11.939660 12.772521 12.313089 39 H 8.090899 8.121518 9.406854 10.543307 10.526785 40 H 5.850907 6.085950 7.431138 8.438525 8.276105 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012281 45 H 3.452595 4.467017 5.684715 6.104646 5.407506 46 H 3.330280 3.687993 4.792464 5.498564 5.264550 47 H 4.011964 4.752238 5.686138 6.010541 5.442429 48 H 2.666319 3.208604 3.972329 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413222 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904164 4.871768 0.000000 35 H 2.818476 7.099684 4.746424 3.496033 0.000000 36 H 7.823063 8.658670 8.503186 5.196757 5.216681 37 H 9.077251 8.223353 9.177889 5.574793 6.812898 38 H 10.968037 8.931066 10.784747 6.955763 8.937265 39 H 9.386378 7.220520 9.367292 4.969311 8.062797 40 H 7.080917 6.347698 7.469361 2.716954 5.603337 41 H 3.370826 5.078906 4.003735 3.170885 4.529640 42 H 3.392104 7.810212 4.588059 6.932724 6.068786 43 H 2.137154 7.923266 3.976932 6.554193 4.568837 44 H 2.783448 5.160957 2.709677 3.634155 2.581677 45 H 4.090474 4.596333 3.803752 2.544773 3.047867 46 H 4.263418 7.280271 6.127751 2.638596 3.063296 47 H 4.439474 8.510900 6.752207 3.891690 2.521596 48 H 3.086875 7.768245 5.615345 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326255 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743688 10.009842 7.271417 5.399508 42 H 11.085379 12.184599 13.843431 11.519466 9.460400 43 H 9.704461 11.105251 13.066672 11.492378 9.196644 44 H 5.979344 7.016362 8.971306 8.255910 6.075123 45 H 4.761614 5.418982 7.242086 6.629262 4.570268 46 H 5.819873 6.867585 8.431885 6.314222 3.971975 47 H 5.435438 7.015258 8.902935 7.514338 5.115243 48 H 6.733480 8.114480 9.912031 8.024159 5.638469 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541886 7.159917 6.058753 1.774487 0.000000 46 H 3.526080 6.463851 6.099975 4.760915 4.392313 47 H 4.919925 6.935397 6.024055 4.927446 4.838892 48 H 3.562829 5.198339 4.597862 4.426219 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695175322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151405961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2042 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3085 751. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000276 -0.000003247 -0.000002204 2 9 -0.000000393 -0.000001521 -0.000000956 3 9 0.000002535 0.000003090 0.000001508 4 8 0.000000690 0.000000849 0.000000440 5 7 -0.000002155 0.000000712 0.000001004 6 7 -0.000002318 0.000001508 0.000001681 7 7 -0.000002837 0.000002367 0.000002388 8 7 0.000000272 -0.000001003 -0.000000711 9 7 -0.000000225 0.000001635 0.000001260 10 6 -0.000002835 0.000002336 0.000002376 11 6 -0.000002388 0.000001407 0.000001573 12 6 -0.000001555 -0.000000513 0.000000078 13 6 0.000000260 0.000000050 -0.000000231 14 6 0.000000844 -0.000001361 -0.000001100 15 6 0.000002572 -0.000001022 -0.000001368 16 6 0.000000446 -0.000001673 -0.000001397 17 6 -0.000000385 -0.000002880 -0.000001854 18 6 -0.000000129 -0.000001624 -0.000000997 19 6 -0.000000083 0.000000996 0.000000994 20 6 -0.000000204 -0.000000898 -0.000000678 21 6 -0.000001010 -0.000001403 -0.000000816 22 6 -0.000001198 -0.000000682 -0.000000193 23 6 -0.000000305 0.000000468 0.000000310 24 6 0.000000636 0.000000951 0.000000294 25 6 0.000000521 0.000000324 0.000000037 26 6 0.000000717 0.000000307 0.000000041 27 6 0.000001338 0.000001568 0.000000762 28 6 0.000001779 0.000001922 0.000001024 29 6 0.000001505 0.000001224 0.000000442 30 6 0.000000723 0.000000060 -0.000000160 31 6 0.000000480 -0.000000474 -0.000000259 32 1 -0.000003183 0.000003139 0.000002986 33 1 -0.000002245 0.000000928 0.000001223 34 1 0.000000597 0.000000508 0.000000217 35 1 0.000000459 -0.000001991 -0.000001512 36 1 -0.000000916 -0.000003512 -0.000002278 37 1 -0.000001653 -0.000002321 -0.000001182 38 1 -0.000001683 -0.000001148 -0.000000359 39 1 0.000001285 0.000001823 0.000000975 40 1 0.000001315 0.000000643 0.000000146 41 1 0.000001655 0.000002145 0.000001039 42 1 0.000001773 0.000001593 0.000000648 43 1 0.000000423 -0.000000539 -0.000000536 44 1 -0.000001872 -0.000001012 -0.000000235 45 1 -0.000001796 -0.000000674 -0.000000060 46 1 0.000002928 -0.000000316 -0.000000983 47 1 0.000002978 -0.000001912 -0.000002092 48 1 0.000002911 -0.000000825 -0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003512 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000041 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 73 DE= 2.91D-11 DEPred=-1.51D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00321 0.00345 0.00400 0.00855 Eigenvalues --- 0.01013 0.01174 0.01439 0.01622 0.01651 Eigenvalues --- 0.01816 0.01890 0.02043 0.02065 0.02124 Eigenvalues --- 0.02127 0.02147 0.02171 0.02184 0.02189 Eigenvalues --- 0.02192 0.02200 0.02216 0.02218 0.02222 Eigenvalues --- 0.02238 0.02242 0.02268 0.02311 0.02480 Eigenvalues --- 0.02494 0.02517 0.02712 0.03278 0.04332 Eigenvalues --- 0.04627 0.04915 0.04975 0.05450 0.05533 Eigenvalues --- 0.05649 0.05893 0.05941 0.06233 0.07072 Eigenvalues --- 0.07415 0.08282 0.08736 0.09346 0.12604 Eigenvalues --- 0.14864 0.15331 0.15830 0.15913 0.15986 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16021 Eigenvalues --- 0.16036 0.16055 0.16236 0.16629 0.18427 Eigenvalues --- 0.19172 0.19910 0.21692 0.22023 0.22162 Eigenvalues --- 0.22787 0.22984 0.23314 0.23549 0.23897 Eigenvalues --- 0.24372 0.24662 0.24917 0.24981 0.25004 Eigenvalues --- 0.25083 0.25604 0.25877 0.25951 0.26780 Eigenvalues --- 0.27232 0.27642 0.29214 0.30654 0.30729 Eigenvalues --- 0.31216 0.33095 0.33801 0.34428 0.34491 Eigenvalues --- 0.34608 0.34656 0.34720 0.35011 0.35312 Eigenvalues --- 0.35372 0.35388 0.35435 0.35458 0.35475 Eigenvalues --- 0.35660 0.35947 0.36001 0.36215 0.36867 Eigenvalues --- 0.40700 0.41204 0.41367 0.42448 0.42556 Eigenvalues --- 0.43003 0.43957 0.45406 0.46236 0.46515 Eigenvalues --- 0.46614 0.46926 0.47054 0.47342 0.47738 Eigenvalues --- 0.47930 0.48186 0.48841 0.50348 0.50938 Eigenvalues --- 0.52256 0.52771 0.54139 0.55914 0.59007 Eigenvalues --- 0.65199 0.67537 1.26402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.88852088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63120275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 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 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.730764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974789 6.693971 2 9 0 -2.038125 10.787590 2.824719 3 9 0 2.440939 9.512463 0.035163 4 8 0 1.047965 8.396765 4.481096 5 7 0 1.087953 11.138981 5.108307 6 7 0 2.083371 10.848625 5.971066 7 7 0 2.747617 12.428219 4.491598 8 7 0 -0.526358 7.362088 6.472250 9 7 0 3.815197 4.285629 11.925235 10 6 0 3.051668 11.648959 5.561521 11 6 0 1.503448 12.072347 4.231497 12 6 0 -0.148073 10.400034 5.135557 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387575 8.313195 4.362779 15 6 0 -1.368409 7.090121 3.438879 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201041 7.295005 8.054202 18 6 0 -0.886086 7.039120 7.760471 19 6 0 3.019302 4.756733 11.220323 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087289 6.431102 10.051186 22 6 0 0.859972 5.870669 10.893296 23 6 0 2.038730 5.334197 10.354924 24 6 0 2.256678 5.368019 8.970774 25 6 0 1.300306 5.927619 8.137036 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189586 9.340262 2.017445 28 6 0 1.330593 9.824672 0.724672 29 6 0 0.366468 10.621253 0.122431 30 6 0 -0.777357 10.936650 0.850037 31 6 0 -0.915589 10.450054 2.140772 32 1 0 4.011473 11.675315 6.058950 33 1 0 0.873589 12.455471 3.441220 34 1 0 0.878917 7.970452 5.343518 35 1 0 -2.246654 8.942988 4.115824 36 1 0 -2.738721 7.101014 8.971619 37 1 0 -0.983936 6.867193 10.480747 38 1 0 0.701005 5.852533 11.966628 39 1 0 3.171276 4.953757 8.558874 40 1 0 1.460937 5.950278 7.064519 41 1 0 1.965236 8.729722 2.462904 42 1 0 0.512648 10.983705 -0.889364 43 1 0 -1.563614 11.555352 0.430272 44 1 0 -0.969555 11.061135 4.855777 45 1 0 -0.295166 10.072930 6.166294 46 1 0 -0.483399 6.483233 3.642196 47 1 0 -2.259521 6.476108 3.593538 48 1 0 -1.340553 7.402895 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240705 4.790770 0.000000 5 N 5.404241 3.887237 5.496628 2.813315 0.000000 6 N 5.880682 5.185552 6.094927 3.050196 1.348895 7 N 7.594315 5.326676 5.334370 4.375105 2.190194 8 N 2.554237 5.227235 7.407095 2.741121 4.327963 9 N 9.347172 12.623639 13.060712 8.942830 10.043745 10 C 7.166402 5.842777 5.956362 3.969749 2.078860 11 C 6.565027 4.021488 5.004110 3.712097 1.346330 12 C 4.052364 3.010394 5.788332 2.423203 1.440328 13 C 4.016551 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901188 2.439844 3.830028 15 C 3.745343 3.807491 5.653685 2.938094 5.021351 16 C 1.737269 4.195223 7.175797 2.927356 4.236827 17 C 1.715935 6.290642 9.527334 4.953484 5.854224 18 C 2.542637 6.303956 8.767377 4.042035 5.266846 19 C 8.187103 11.508039 12.167961 7.909057 9.045438 20 C 3.981206 7.579402 9.442993 4.702163 5.955625 21 C 4.702655 8.660633 10.779955 6.014859 6.926570 22 C 6.077075 9.883168 11.561193 6.894404 7.827719 23 C 6.762003 10.152055 11.140787 6.697969 7.882036 24 C 6.290519 9.251544 9.851676 5.549009 7.041916 25 C 4.973161 7.936318 8.932665 4.418852 6.031301 26 C 5.250956 2.377754 3.626516 2.353828 2.971198 27 C 6.422948 3.628301 2.350528 2.641934 3.577589 28 C 7.600970 4.084809 1.343788 4.028587 4.582852 29 C 7.841918 3.621063 2.353818 4.940723 5.064340 30 C 6.917149 2.347579 3.612445 4.792433 4.653298 31 C 5.584535 1.357130 4.071725 3.680850 3.646240 32 H 7.950034 6.917076 6.590184 4.692642 3.120632 33 H 6.755094 3.411742 4.766457 4.193428 2.135012 34 H 4.103583 4.773861 5.744245 0.976776 3.184117 35 H 2.854103 2.261192 6.240963 3.359508 4.114245 36 H 2.453039 7.201808 10.606800 6.015210 6.773019 37 H 4.428905 8.665771 11.306522 6.516443 7.169659 38 H 6.780367 10.743934 12.600886 7.913703 8.667920 39 H 7.116240 9.698041 9.693753 5.743782 7.382659 40 H 4.909278 7.322494 7.941121 3.581887 5.557745 41 H 6.564036 4.515820 2.594784 2.241728 3.684062 42 H 8.880978 4.509914 2.595691 5.985037 6.027201 43 H 7.355700 2.558905 4.512865 5.762481 5.393346 44 H 4.124478 2.311247 6.104767 3.362980 2.074409 45 H 3.460580 3.835983 6.737296 2.730095 2.041768 46 H 4.225123 4.648971 5.544247 2.590450 5.127828 47 H 3.521541 4.385085 6.631426 3.926340 5.936539 48 H 4.645030 3.482838 4.929890 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383813 6.348825 0.000000 9 N 9.029079 11.077024 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762093 0.000000 11 C 2.204519 1.319944 5.597109 11.187974 2.084516 12 C 2.424593 3.593499 3.340504 9.959577 3.461156 13 C 3.273220 4.333058 2.940467 9.943084 4.231074 14 C 4.589385 5.835223 2.469042 10.024014 5.680773 15 C 5.696763 6.822402 3.159803 10.332143 6.695199 16 C 4.677202 6.377216 1.303263 8.881318 5.934403 17 C 5.943388 7.970649 2.304699 7.761209 7.263700 18 C 5.150920 7.275419 1.375945 6.857772 6.449179 19 C 8.095791 10.207902 6.473313 1.162879 8.917728 20 C 5.511321 7.742275 2.454619 5.390909 6.720177 21 C 6.393251 8.655121 3.724016 4.831616 7.565459 22 C 7.106694 9.356623 4.867431 3.508648 8.162107 23 C 7.044794 9.230724 5.076138 2.592529 7.992433 24 C 6.250226 8.375587 4.238422 3.511323 7.190634 25 C 5.433316 7.592215 2.857606 4.834383 6.514160 26 C 3.988636 4.244573 4.400543 11.270058 4.569794 27 C 4.324943 4.252573 5.167487 11.428361 4.621462 28 C 5.398129 4.793344 6.522824 12.739971 5.448415 29 C 6.099671 5.293829 7.193017 13.832572 6.152250 30 C 5.866554 5.283104 6.667067 13.710859 6.112848 31 C 4.880960 4.781067 5.333736 12.494646 5.373828 32 H 2.099694 2.149602 6.274285 9.437123 1.081367 33 H 3.231972 2.148492 6.090119 12.139930 3.144864 34 H 3.182516 4.908105 1.902351 8.094359 4.277825 35 H 5.081584 6.101703 3.318344 10.928126 6.122462 36 H 6.804446 8.862821 3.348067 7.720368 8.114258 37 H 6.752585 8.984398 4.064769 5.637615 7.959283 38 H 7.925822 10.163875 5.828668 3.486416 8.952630 39 H 6.529147 8.519965 4.881245 3.491907 7.336495 40 H 5.057358 7.087961 2.508651 5.651563 6.104457 41 H 4.100111 4.290292 4.914602 10.616403 4.393599 42 H 7.039242 6.003038 8.269765 14.831892 6.964418 43 H 6.670859 5.986901 7.427305 14.625821 6.902124 44 H 3.257206 3.977300 4.061078 10.898558 4.124785 45 H 2.509433 4.196489 2.737832 9.140752 3.748455 46 H 5.573921 6.819370 2.963686 9.587290 6.547155 47 H 6.605472 7.829787 3.475025 10.541232 7.670729 48 H 6.033844 6.809997 4.161063 11.277633 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744099 2.547243 1.563285 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152574 4.730156 4.783379 3.914721 4.694301 18 C 6.595218 4.327884 4.230246 3.663205 4.348723 19 C 10.230333 8.882764 8.860128 8.893531 9.232961 20 C 7.284062 5.294499 5.230217 4.917838 5.467517 21 C 8.259713 6.318189 6.466221 6.131149 6.767434 22 C 9.124387 7.394786 7.527898 7.325643 7.875346 23 C 9.120611 7.595170 7.562612 7.517965 7.907183 24 C 8.244763 6.768522 6.539468 6.571778 6.834380 25 C 7.283693 5.577560 5.289787 5.211592 5.526855 26 C 3.187782 2.501881 1.520215 2.534914 3.003671 27 C 3.530556 3.554585 2.528351 3.632797 3.691469 28 C 4.168901 4.687579 3.803897 4.786316 4.704179 29 C 4.503645 5.044316 4.345678 5.136569 5.145631 30 C 4.233929 4.364590 3.844057 4.426538 4.674103 31 C 3.585346 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156849 6.582595 7.538693 33 H 1.080761 2.852962 3.508404 4.808387 5.814941 34 H 4.295600 2.645908 1.921543 2.493253 3.074590 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073345 5.684220 5.842371 4.953421 5.699919 37 H 8.504930 6.461477 6.755480 6.299474 7.055878 38 H 9.958025 8.250105 8.488255 8.260481 8.862088 39 H 8.496009 7.238723 6.887859 7.048132 7.168482 40 H 6.745928 5.109808 4.582081 4.582226 4.738111 41 H 3.809765 3.794614 2.720035 3.876127 3.841094 42 H 5.328231 6.089081 5.429933 6.190919 6.118175 43 H 4.911564 5.047596 4.693958 5.099723 5.387774 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960959 4.205223 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508134 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217204 6.712440 27 C 4.871202 7.219547 6.525796 10.442680 7.322251 28 C 6.131966 8.520191 7.885139 11.776860 8.707323 29 C 6.577224 8.976024 8.528787 12.829393 9.503761 30 C 5.863393 8.196856 7.934524 12.654993 9.048683 31 C 4.511670 6.824615 6.573915 11.416459 7.715002 32 H 6.717555 7.858974 6.955254 8.688553 7.011037 33 H 5.681829 7.573860 7.147674 11.152986 7.986326 34 H 2.438422 4.158146 3.134370 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645509 10.047786 9.609155 13.845687 10.576906 43 H 6.507028 8.756779 8.636388 13.551736 9.826343 44 H 3.372594 5.092172 4.961937 9.806320 6.069307 45 H 2.548818 3.861791 3.477728 8.049277 4.410259 46 H 2.756493 4.803651 4.175087 8.525123 5.056951 47 H 2.704896 4.535585 4.423419 9.433455 5.598573 48 H 3.435119 5.728402 5.400113 10.195729 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973717 9.007543 8.961580 7.862373 6.660558 27 C 8.639132 9.535588 9.288872 8.078748 7.007694 28 C 10.025495 10.920464 10.649299 9.419001 8.374430 29 C 10.786261 11.782322 11.638442 10.462434 9.334674 30 C 10.268267 11.367149 11.386866 10.303465 9.083361 31 C 8.911380 10.036437 10.117919 9.085113 7.830568 32 H 7.761415 8.185156 7.909291 7.165194 6.686171 33 H 8.994885 9.944508 9.993468 9.095102 8.052678 34 H 5.046314 5.933758 5.780069 4.672030 3.486327 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190148 8.970357 8.591796 7.330645 6.363150 42 H 11.865149 12.848924 12.675957 11.480414 10.375949 43 H 10.999975 12.151718 12.254728 11.216857 9.963314 44 H 7.014832 8.169439 8.490478 7.730029 6.501686 45 H 5.329025 6.429455 6.741460 6.042616 4.859317 46 H 6.421430 7.399887 7.262378 6.094708 4.867637 47 H 6.813356 7.961423 8.092914 7.109049 5.797980 48 H 7.821819 8.914316 8.894380 7.769386 6.492920 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454290 6.250321 7.045521 7.114162 33 H 3.003864 3.439698 3.809145 3.825688 3.427342 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759084 4.045833 5.007391 5.058869 4.098644 36 H 7.272078 8.294959 9.591129 10.017105 9.193430 37 H 8.274166 9.081175 10.453933 11.100057 10.457234 38 H 9.982901 10.554109 11.939675 12.772534 12.313100 39 H 8.090883 8.121503 9.406841 10.543293 10.526770 40 H 5.850889 6.085932 7.431122 8.438510 8.276089 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887284 4.937916 4.012280 45 H 3.452595 4.467016 5.684713 6.104645 5.407505 46 H 3.330280 3.687995 4.792466 5.498566 5.264550 47 H 4.011965 4.752240 5.686140 6.010543 5.442430 48 H 2.666320 3.208606 3.972332 4.292074 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904157 4.871772 0.000000 35 H 2.818476 7.099683 4.746424 3.496034 0.000000 36 H 7.823065 8.658694 8.503193 5.196762 5.216679 37 H 9.077266 8.223408 9.177919 5.574811 6.812902 38 H 10.968046 8.931106 10.784765 6.955776 8.937267 39 H 9.386362 7.220450 9.367255 4.969293 8.062793 40 H 7.080900 6.347633 7.469324 2.716927 5.603333 41 H 3.370826 5.078893 4.003749 3.170886 4.529640 42 H 3.392104 7.810197 4.588065 6.932725 6.068787 43 H 2.137154 7.923257 3.976931 6.554194 4.568837 44 H 2.783448 5.160958 2.709673 3.634152 2.581677 45 H 4.090474 4.596335 3.803750 2.544768 3.047869 46 H 4.263418 7.280267 6.127759 2.638602 3.063296 47 H 4.439474 8.510897 6.752212 3.891695 2.521596 48 H 3.086875 7.768240 5.615352 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743708 10.009859 7.271402 5.399489 42 H 11.085381 12.184616 13.843445 11.519453 9.460386 43 H 9.704463 11.105265 13.066681 11.492363 9.196629 44 H 5.979352 7.016384 8.971316 8.255875 6.075087 45 H 4.761627 5.419010 7.242099 6.629223 4.570226 46 H 5.819869 6.867586 8.431890 6.314243 3.971999 47 H 5.435429 7.015248 8.902932 7.514364 5.115272 48 H 6.733475 8.114481 9.912035 8.024174 5.638484 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492466 0.000000 45 H 4.541885 7.159915 6.058752 1.774487 0.000000 46 H 3.526082 6.463853 6.099976 4.760914 4.392314 47 H 4.919927 6.935400 6.024056 4.927446 4.838894 48 H 3.562831 5.198342 4.597863 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695473665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151704399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000008 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2141 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3085 751. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 -0.000000248 -0.000003229 -0.000002287 2 9 -0.000000392 -0.000001528 -0.000000956 3 9 0.000002469 0.000003096 0.000001576 4 8 0.000000719 0.000000861 0.000000417 5 7 -0.000002179 0.000000781 0.000001090 6 7 -0.000002381 0.000001380 0.000001603 7 7 -0.000002911 0.000002380 0.000002400 8 7 0.000000396 -0.000000966 -0.000000881 9 7 -0.000000353 0.000001684 0.000001153 10 6 -0.000002856 0.000002436 0.000002387 11 6 -0.000002305 0.000001267 0.000001462 12 6 -0.000001458 -0.000000328 0.000000136 13 6 0.000000264 -0.000000103 0.000000001 14 6 0.000000856 -0.000001294 -0.000001063 15 6 0.000002539 -0.000001074 -0.000001383 16 6 0.000000326 -0.000001723 -0.000001253 17 6 -0.000000646 -0.000002796 -0.000001809 18 6 -0.000000037 -0.000001589 -0.000001247 19 6 -0.000000209 0.000001100 0.000000867 20 6 -0.000000117 -0.000000934 -0.000000636 21 6 -0.000001004 -0.000001413 -0.000000600 22 6 -0.000000884 -0.000000814 -0.000000280 23 6 -0.000000260 0.000000441 0.000000273 24 6 0.000000553 0.000000930 0.000000593 25 6 0.000000775 0.000000178 0.000000040 26 6 0.000000619 0.000000352 0.000000146 27 6 0.000001512 0.000001497 0.000000660 28 6 0.000001813 0.000001997 0.000000777 29 6 0.000001419 0.000001222 0.000000556 30 6 0.000000797 0.000000013 -0.000000180 31 6 0.000000325 -0.000000288 -0.000000466 32 1 -0.000003186 0.000003142 0.000003017 33 1 -0.000002243 0.000000931 0.000001203 34 1 0.000000551 0.000000516 0.000000197 35 1 0.000000473 -0.000002000 -0.000001540 36 1 -0.000000955 -0.000003549 -0.000002169 37 1 -0.000001710 -0.000002251 -0.000001193 38 1 -0.000001691 -0.000001119 -0.000000377 39 1 0.000001206 0.000001834 0.000000992 40 1 0.000001257 0.000000647 0.000000117 41 1 0.000001721 0.000002102 0.000001104 42 1 0.000001783 0.000001563 0.000000698 43 1 0.000000464 -0.000000587 -0.000000482 44 1 -0.000001869 -0.000001021 -0.000000243 45 1 -0.000001822 -0.000000742 -0.000000056 46 1 0.000002957 -0.000000322 -0.000000970 47 1 0.000002999 -0.000001885 -0.000002081 48 1 0.000002921 -0.000000798 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001490 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 0.000000036 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 74 DE= 2.50D-11 DEPred=-5.73D-12 R=-4.36D+00 Trust test=-4.36D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00315 0.00341 0.00403 0.00846 Eigenvalues --- 0.01021 0.01172 0.01443 0.01615 0.01648 Eigenvalues --- 0.01813 0.01889 0.02040 0.02065 0.02124 Eigenvalues --- 0.02126 0.02148 0.02171 0.02180 0.02191 Eigenvalues --- 0.02193 0.02200 0.02216 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02274 0.02310 0.02481 Eigenvalues --- 0.02507 0.02516 0.02722 0.03280 0.04366 Eigenvalues --- 0.04596 0.04930 0.04994 0.05449 0.05537 Eigenvalues --- 0.05651 0.05878 0.05955 0.06233 0.07149 Eigenvalues --- 0.07420 0.08282 0.08688 0.09337 0.12599 Eigenvalues --- 0.14859 0.15242 0.15832 0.15913 0.15985 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16022 Eigenvalues --- 0.16038 0.16054 0.16222 0.16616 0.18477 Eigenvalues --- 0.19185 0.19887 0.21721 0.22019 0.22139 Eigenvalues --- 0.22831 0.22987 0.23321 0.23549 0.23898 Eigenvalues --- 0.24343 0.24646 0.24916 0.24978 0.24995 Eigenvalues --- 0.25084 0.25587 0.25878 0.25937 0.26744 Eigenvalues --- 0.27173 0.27654 0.29209 0.30636 0.30686 Eigenvalues --- 0.31203 0.33090 0.33836 0.34428 0.34494 Eigenvalues --- 0.34615 0.34655 0.34720 0.35012 0.35319 Eigenvalues --- 0.35376 0.35388 0.35437 0.35458 0.35474 Eigenvalues --- 0.35661 0.35951 0.35999 0.36232 0.36866 Eigenvalues --- 0.40389 0.41244 0.41432 0.42468 0.42632 Eigenvalues --- 0.43060 0.43923 0.45407 0.46225 0.46516 Eigenvalues --- 0.46606 0.46932 0.47067 0.47345 0.47758 Eigenvalues --- 0.47958 0.48189 0.48916 0.50360 0.50938 Eigenvalues --- 0.52155 0.52773 0.54134 0.55890 0.58987 Eigenvalues --- 0.65176 0.67599 1.26482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.79478419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64159873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 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-0.00000 -0.00000 -3.10098 D102 0.03018 -0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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=-6.770950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996080 7.974804 6.693976 2 9 0 -2.038128 10.787582 2.824712 3 9 0 2.440947 9.512464 0.035170 4 8 0 1.047968 8.396776 4.481104 5 7 0 1.087940 11.138992 5.108309 6 7 0 2.083353 10.848647 5.971078 7 7 0 2.747603 12.428233 4.491604 8 7 0 -0.526356 7.362085 6.472247 9 7 0 3.815191 4.285599 11.925223 10 6 0 3.051649 11.648984 5.561536 11 6 0 1.503439 12.072352 4.231495 12 6 0 -0.148082 10.400040 5.135557 13 6 0 -0.088707 9.166193 4.191895 14 6 0 -1.387571 8.313193 4.362778 15 6 0 -1.368396 7.090117 3.438881 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201034 7.295021 8.054207 18 6 0 -0.886081 7.039125 7.760471 19 6 0 3.019298 4.756710 11.220314 20 6 0 0.115070 6.461040 8.663559 21 6 0 -0.087270 6.431130 10.051187 22 6 0 0.859989 5.870690 10.893295 23 6 0 2.038728 5.334182 10.354917 24 6 0 2.256661 5.367977 8.970764 25 6 0 1.300291 5.927584 8.137028 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189591 9.340265 2.017450 28 6 0 1.330599 9.824672 0.724676 29 6 0 0.366472 10.621246 0.122430 30 6 0 -0.777356 10.936641 0.850031 31 6 0 -0.915589 10.450049 2.140768 32 1 0 4.011449 11.675349 6.058973 33 1 0 0.873584 12.455467 3.441210 34 1 0 0.878917 7.970456 5.343522 35 1 0 -2.246652 8.942982 4.115818 36 1 0 -2.738711 7.101036 8.971627 37 1 0 -0.983902 6.867249 10.480751 38 1 0 0.701036 5.852576 11.966630 39 1 0 3.171245 4.953687 8.558860 40 1 0 1.460909 5.950223 7.064508 41 1 0 1.965243 8.729730 2.462913 42 1 0 0.512653 10.983696 -0.889367 43 1 0 -1.563615 11.555338 0.430263 44 1 0 -0.969567 11.061135 4.855773 45 1 0 -0.295176 10.072936 6.166293 46 1 0 -0.483385 6.483234 3.642203 47 1 0 -2.259507 6.476101 3.593539 48 1 0 -1.340538 7.402889 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629167 4.240705 4.790771 0.000000 5 N 5.404225 3.887237 5.496632 2.813314 0.000000 6 N 5.880663 5.185553 6.094938 3.050200 1.348895 7 N 7.594298 5.326677 5.334375 4.375102 2.190194 8 N 2.554237 5.227237 7.407091 2.741119 4.327968 9 N 9.347171 12.623645 13.060706 8.942830 10.043764 10 C 7.166383 5.842778 5.956374 3.969752 2.078860 11 C 6.565012 4.021488 5.004108 3.712091 1.346330 12 C 4.052349 3.010393 5.788334 2.423203 1.440328 13 C 4.016545 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901186 2.439844 3.830028 15 C 3.745353 3.807492 5.653682 2.938095 5.021351 16 C 1.737269 4.195222 7.175795 2.927354 4.236825 17 C 1.715935 6.290639 9.527330 4.953478 5.854210 18 C 2.542637 6.303956 8.767372 4.042030 5.266843 19 C 8.187102 11.508045 12.167955 7.909056 9.045455 20 C 3.981205 7.579404 9.442987 4.702159 5.955629 21 C 4.702656 8.660627 10.779940 6.014844 6.926552 22 C 6.077076 9.883164 11.561178 6.894392 7.827709 23 C 6.762002 10.152060 11.140781 6.697967 7.882049 24 C 6.290517 9.251556 9.851679 5.549019 7.041951 25 C 4.973160 7.936330 8.932669 4.418864 6.031335 26 C 5.250951 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641935 3.577592 28 C 7.600967 4.084810 1.343788 4.028588 4.582856 29 C 7.841915 3.621063 2.353818 4.940723 5.064343 30 C 6.917145 2.347579 3.612445 4.792433 4.653301 31 C 5.584530 1.357130 4.071725 3.680850 3.646241 32 H 7.950014 6.917078 6.590201 4.692647 3.120632 33 H 6.755081 3.411741 4.766446 4.193419 2.135012 34 H 4.103577 4.773862 5.744244 0.976776 3.184122 35 H 2.854103 2.261192 6.240961 3.359509 4.114245 36 H 2.453040 7.201805 10.606796 6.015203 6.773003 37 H 4.428906 8.665756 11.306499 6.516418 7.169620 38 H 6.780369 10.743927 12.600866 7.913685 8.667898 39 H 7.116238 9.698059 9.693765 5.743802 7.382713 40 H 4.909275 7.322512 7.941136 3.581916 5.557801 41 H 6.564033 4.515821 2.594784 2.241729 3.684064 42 H 8.880975 4.509914 2.595690 5.985037 6.027204 43 H 7.355696 2.558905 4.512865 5.762481 5.393348 44 H 4.124462 2.311247 6.104769 3.362980 2.074409 45 H 3.460562 3.835983 6.737297 2.730094 2.041768 46 H 4.225132 4.648971 5.544244 2.590451 5.127827 47 H 3.521557 4.385085 6.631422 3.926341 5.936538 48 H 4.645039 3.482839 4.929886 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348828 0.000000 9 N 9.029103 11.077045 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762118 0.000000 11 C 2.204519 1.319944 5.597112 11.187992 2.084516 12 C 2.424592 3.593499 3.340510 9.959592 3.461156 13 C 3.273223 4.333057 2.940468 9.943087 4.231076 14 C 4.589387 5.835222 2.469040 10.024012 5.680774 15 C 5.696766 6.822401 3.159796 10.332129 6.695202 16 C 4.677200 6.377213 1.303263 8.881317 5.934401 17 C 5.943371 7.970635 2.304699 7.761208 7.263683 18 C 5.150916 7.275414 1.375945 6.857771 6.449174 19 C 8.095811 10.207919 6.473312 1.162879 8.917749 20 C 5.511324 7.742276 2.454619 5.390908 6.720179 21 C 6.393227 8.655097 3.724014 4.831616 7.565433 22 C 7.106680 9.356608 4.867430 3.508647 8.162090 23 C 7.044811 9.230737 5.076137 2.592529 7.992448 24 C 6.250272 8.375627 4.238424 3.511322 7.190681 25 C 5.433359 7.592251 2.857609 4.834383 6.514203 26 C 3.988641 4.244573 4.400542 11.270059 4.569799 27 C 4.324952 4.252575 5.167484 11.428359 4.621471 28 C 5.398139 4.793348 6.522821 12.739968 5.448426 29 C 6.099679 5.293834 7.193015 13.832571 6.152260 30 C 5.866560 5.283109 6.667066 13.710861 6.112854 31 C 4.880964 4.781069 5.333736 12.494650 5.373833 32 H 2.099694 2.149602 6.274291 9.437150 1.081367 33 H 3.231972 2.148492 6.090120 12.139945 3.144864 34 H 3.182527 4.908109 1.902348 8.094360 4.277834 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804424 8.862803 3.348067 7.720365 8.114236 37 H 6.752535 8.984350 4.064764 5.637615 7.959230 38 H 7.925791 10.163843 5.828666 3.486415 8.952595 39 H 6.529217 8.520028 4.881248 3.491906 7.336569 40 H 5.057429 7.088021 2.508655 5.651563 6.104528 41 H 4.100120 4.290292 4.914599 10.616399 4.393608 42 H 7.039250 6.003044 8.269762 14.831890 6.964428 43 H 6.670863 5.986905 7.427304 14.625825 6.902129 44 H 3.257204 3.977301 4.061084 10.898574 4.124784 45 H 2.509430 4.196488 2.737840 9.140769 3.748453 46 H 5.573925 6.819368 2.963676 9.587271 6.547158 47 H 6.605474 7.829786 3.475017 10.541215 7.670731 48 H 6.033848 6.809996 4.161056 11.277618 6.882419 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805027 3.914520 2.552396 1.532928 0.000000 16 C 5.406632 2.952256 2.506221 1.501652 2.481448 17 C 7.152562 4.730145 4.783374 3.914722 4.694306 18 C 6.595215 4.327882 4.230243 3.663203 4.348720 19 C 10.230349 8.882777 8.860130 8.893529 9.232949 20 C 7.284064 5.294504 5.230216 4.917837 5.467510 21 C 8.259695 6.318177 6.466210 6.131145 6.767432 22 C 9.124375 7.394779 7.527890 7.325640 7.875341 23 C 9.120623 7.595181 7.562614 7.517963 7.907171 24 C 8.244796 6.768549 6.539479 6.571778 6.834364 25 C 7.283724 5.577587 5.289800 5.211593 5.526840 26 C 3.187778 2.501882 1.520215 2.534913 3.003670 27 C 3.530552 3.554586 2.528351 3.632796 3.691467 28 C 4.168900 4.687581 3.803897 4.786314 4.704176 29 C 4.503645 5.044318 4.345678 5.136568 5.145628 30 C 4.233930 4.364591 3.844057 4.426537 4.674101 31 C 3.585345 3.091978 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156852 6.582597 7.538698 33 H 1.080761 2.852962 3.508398 4.808382 5.814934 34 H 4.295601 2.645912 1.921543 2.493250 3.074585 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073331 5.684208 5.842365 4.953422 5.699926 37 H 8.504890 6.461447 6.755459 6.299468 7.055880 38 H 9.958001 8.250090 8.488242 8.260477 8.862085 39 H 8.496062 7.238763 6.887879 7.048134 7.168463 40 H 6.745980 5.109851 4.582105 4.582229 4.738090 41 H 3.809760 3.794615 2.720035 3.876126 3.841093 42 H 5.328232 6.089083 5.429933 6.190917 6.118172 43 H 4.911566 5.047597 4.693957 5.099722 5.387772 44 H 2.743727 1.090947 2.192590 2.822934 4.235048 45 H 3.313024 1.091353 2.182443 2.746395 4.181840 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508133 2.174146 1.093166 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033518 2.501027 3.717701 1.402621 22 C 5.972022 4.411236 3.772080 2.451633 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217204 6.712438 27 C 4.871200 7.219543 6.525791 10.442677 7.322247 28 C 6.131965 8.520187 7.885135 11.776857 8.707319 29 C 6.577223 8.976021 8.528784 12.829392 9.503758 30 C 5.863391 8.196853 7.934521 12.654994 9.048682 31 C 4.511669 6.824612 6.573913 11.416461 7.715002 32 H 6.717554 7.858955 6.955248 8.688576 7.011038 33 H 5.681826 7.573851 7.147671 11.153000 7.986328 34 H 2.438419 4.158139 3.134364 7.031790 3.726183 35 H 2.120690 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748184 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024650 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249185 9.674088 6.856975 42 H 7.645507 10.047782 9.609151 13.845684 10.576903 43 H 6.507027 8.756776 8.636387 13.551738 9.826343 44 H 3.372593 5.092162 4.961936 9.806335 6.069312 45 H 2.548816 3.861777 3.477727 8.049293 4.410264 46 H 2.756492 4.803655 4.175082 8.525106 5.056942 47 H 2.704896 4.535594 4.423417 9.433439 5.598567 48 H 3.435119 5.728406 5.400110 10.195715 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417207 2.791793 2.411731 1.386693 0.000000 26 C 7.973706 9.007534 8.961580 7.862382 6.660567 27 C 8.639118 9.535576 9.288869 8.078755 7.007702 28 C 10.025482 10.920452 10.649295 9.419007 8.374436 29 C 10.786249 11.782312 11.638440 10.462441 9.334681 30 C 10.268257 11.367141 11.386866 10.303474 9.083369 31 C 8.911372 10.036430 10.117921 9.085123 7.830578 32 H 7.761385 8.185135 7.909308 7.165246 6.686217 33 H 8.994869 9.944498 9.993478 9.095130 8.052704 34 H 5.046300 5.933747 5.780067 4.672040 3.486339 35 H 6.797127 8.063770 8.385361 7.525356 6.151712 36 H 2.940129 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190133 8.970342 8.591791 7.330650 6.363157 42 H 11.865137 12.848914 12.675955 11.480420 10.375955 43 H 10.999967 12.151712 12.254730 11.216866 9.963322 44 H 7.014822 8.169435 8.490490 7.730055 6.501711 45 H 5.329012 6.429450 6.741474 6.042646 4.859347 46 H 6.421425 7.399878 7.262362 6.094687 4.867617 47 H 6.813358 7.961420 8.092900 7.109027 5.797959 48 H 7.821815 8.914309 8.894369 7.769371 6.492907 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541931 5.454302 6.250336 7.045533 7.114170 33 H 3.003855 3.439686 3.809135 3.825681 3.427337 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272074 8.294955 9.591125 10.017102 9.193427 37 H 8.274146 9.081153 10.453912 11.100037 10.457216 38 H 9.982887 10.554091 11.939658 12.772518 12.313087 39 H 8.090900 8.121518 9.406855 10.543308 10.526786 40 H 5.850908 6.085951 7.431138 8.438525 8.276106 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887287 4.937919 4.012282 45 H 3.452595 4.467017 5.684715 6.104646 5.407506 46 H 3.330280 3.687993 4.792464 5.498564 5.264549 47 H 4.011964 4.752238 5.686137 6.010540 5.442428 48 H 2.666319 3.208603 3.972329 4.292070 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413220 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904168 4.871770 0.000000 35 H 2.818476 7.099684 4.746422 3.496033 0.000000 36 H 7.823062 8.658669 8.503183 5.196755 5.216681 37 H 9.077248 8.223349 9.177885 5.574789 6.812898 38 H 10.968035 8.931065 10.784745 6.955761 8.937265 39 H 9.386379 7.220534 9.367299 4.969312 8.062797 40 H 7.080918 6.347710 7.469367 2.716956 5.603338 41 H 3.370826 5.078905 4.003737 3.170885 4.529640 42 H 3.392104 7.810210 4.588058 6.932724 6.068785 43 H 2.137154 7.923264 3.976930 6.554193 4.568836 44 H 2.783450 5.160956 2.709678 3.634156 2.581677 45 H 4.090474 4.596332 3.803752 2.544773 3.047869 46 H 4.263417 7.280272 6.127751 2.638595 3.063296 47 H 4.439473 8.510901 6.752206 3.891689 2.521595 48 H 3.086875 7.768246 5.615344 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326256 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753764 4.299854 4.961626 2.480205 0.000000 41 H 8.194094 8.743684 10.009839 7.271417 5.399509 42 H 11.085378 12.184596 13.843429 11.519466 9.460400 43 H 9.704460 11.105248 13.066671 11.492379 9.196644 44 H 5.979341 7.016357 8.971304 8.255913 6.075126 45 H 4.761612 5.418977 7.242084 6.629265 4.570273 46 H 5.819874 6.867585 8.431884 6.314218 3.971971 47 H 5.435441 7.015259 8.902935 7.514334 5.115239 48 H 6.733481 8.114480 9.912030 8.024156 5.638466 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933768 4.492467 0.000000 45 H 4.541886 7.159917 6.058753 1.774487 0.000000 46 H 3.526081 6.463851 6.099975 4.760915 4.392313 47 H 4.919926 6.935396 6.024054 4.927446 4.838893 48 H 3.562828 5.198338 4.597861 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695739938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151970504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000009 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2210 1135. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000264 -0.000003271 -0.000002105 2 9 -0.000000281 -0.000001540 -0.000001057 3 9 0.000002596 0.000003074 0.000001456 4 8 0.000000766 0.000000838 0.000000345 5 7 -0.000002015 0.000000833 0.000000921 6 7 -0.000002296 0.000001565 0.000001711 7 7 -0.000002867 0.000002396 0.000002353 8 7 0.000000407 -0.000001065 -0.000000654 9 7 -0.000000203 0.000001624 0.000001276 10 6 -0.000002885 0.000002207 0.000002421 11 6 -0.000002435 0.000001361 0.000001635 12 6 -0.000001544 -0.000000593 0.000000055 13 6 0.000000306 0.000000125 -0.000000297 14 6 0.000000741 -0.000001553 -0.000001109 15 6 0.000002587 -0.000000942 -0.000001311 16 6 0.000000376 -0.000001622 -0.000001407 17 6 -0.000000462 -0.000002855 -0.000001959 18 6 -0.000000167 -0.000001636 -0.000000886 19 6 -0.000000270 0.000001112 0.000000830 20 6 -0.000000173 -0.000000909 -0.000000539 21 6 -0.000001011 -0.000001382 -0.000000933 22 6 -0.000001128 -0.000000712 -0.000000281 23 6 -0.000000231 0.000000414 0.000000404 24 6 0.000000710 0.000000909 0.000000461 25 6 0.000000410 0.000000380 0.000000026 26 6 0.000000722 0.000000330 -0.000000003 27 6 0.000001392 0.000001574 0.000000730 28 6 0.000001749 0.000001870 0.000001192 29 6 0.000001552 0.000001235 0.000000370 30 6 0.000000653 0.000000080 -0.000000102 31 6 0.000000306 -0.000000426 -0.000000125 32 1 -0.000003162 0.000003153 0.000002980 33 1 -0.000002244 0.000000931 0.000001223 34 1 0.000000559 0.000000511 0.000000279 35 1 0.000000467 -0.000001956 -0.000001510 36 1 -0.000000893 -0.000003499 -0.000002338 37 1 -0.000001608 -0.000002360 -0.000001203 38 1 -0.000001695 -0.000001147 -0.000000362 39 1 0.000001276 0.000001829 0.000000952 40 1 0.000001337 0.000000633 0.000000130 41 1 0.000001637 0.000002145 0.000001020 42 1 0.000001766 0.000001606 0.000000617 43 1 0.000000425 -0.000000535 -0.000000554 44 1 -0.000001909 -0.000001001 -0.000000271 45 1 -0.000001812 -0.000000669 0.000000000 46 1 0.000002936 -0.000000323 -0.000000981 47 1 0.000002974 -0.000001916 -0.000002097 48 1 0.000002906 -0.000000825 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000051 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 75 DE= -2.91D-11 DEPred=-6.77D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00323 0.00351 0.00400 0.00857 Eigenvalues --- 0.01013 0.01171 0.01439 0.01625 0.01652 Eigenvalues --- 0.01817 0.01891 0.02044 0.02065 0.02123 Eigenvalues --- 0.02126 0.02146 0.02171 0.02184 0.02189 Eigenvalues --- 0.02192 0.02200 0.02216 0.02218 0.02222 Eigenvalues --- 0.02238 0.02242 0.02267 0.02312 0.02480 Eigenvalues --- 0.02492 0.02515 0.02718 0.03278 0.04327 Eigenvalues --- 0.04635 0.04913 0.04971 0.05450 0.05533 Eigenvalues --- 0.05647 0.05894 0.05934 0.06228 0.07054 Eigenvalues --- 0.07415 0.08282 0.08741 0.09343 0.12606 Eigenvalues --- 0.14849 0.15324 0.15834 0.15913 0.15987 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16021 Eigenvalues --- 0.16037 0.16056 0.16238 0.16634 0.18440 Eigenvalues --- 0.19175 0.19918 0.21687 0.22021 0.22151 Eigenvalues --- 0.22783 0.22985 0.23314 0.23551 0.23898 Eigenvalues --- 0.24376 0.24656 0.24914 0.24980 0.25006 Eigenvalues --- 0.25078 0.25593 0.25879 0.25954 0.26772 Eigenvalues --- 0.27238 0.27638 0.29218 0.30649 0.30726 Eigenvalues --- 0.31220 0.33131 0.33815 0.34428 0.34492 Eigenvalues --- 0.34607 0.34659 0.34717 0.35011 0.35311 Eigenvalues --- 0.35372 0.35389 0.35436 0.35459 0.35477 Eigenvalues --- 0.35663 0.35948 0.36014 0.36219 0.36879 Eigenvalues --- 0.40689 0.41226 0.41347 0.42490 0.42624 Eigenvalues --- 0.43040 0.43977 0.45406 0.46214 0.46506 Eigenvalues --- 0.46620 0.46927 0.47066 0.47351 0.47730 Eigenvalues --- 0.47934 0.48178 0.48845 0.50378 0.50994 Eigenvalues --- 0.52275 0.52771 0.54136 0.55918 0.59013 Eigenvalues --- 0.65224 0.67597 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.34949763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62502465D-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 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 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3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-1.030276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996088 7.974785 6.693969 2 9 0 -2.038125 10.787592 2.824721 3 9 0 2.440937 9.512461 0.035161 4 8 0 1.047964 8.396764 4.481095 5 7 0 1.087955 11.138980 5.108307 6 7 0 2.083374 10.848622 5.971065 7 7 0 2.747620 12.428216 4.491597 8 7 0 -0.526358 7.362089 6.472251 9 7 0 3.815199 4.285635 11.925237 10 6 0 3.051672 11.648955 5.561520 11 6 0 1.503451 12.072345 4.231497 12 6 0 -0.148071 10.400034 5.135558 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387575 8.313196 4.362779 15 6 0 -1.368411 7.090122 3.438879 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201043 7.295001 8.054201 18 6 0 -0.886086 7.039119 7.760471 19 6 0 3.019303 4.756738 11.220325 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087292 6.431097 10.051185 22 6 0 0.859969 5.870665 10.893296 23 6 0 2.038730 5.334200 10.354925 24 6 0 2.256682 5.368027 8.970776 25 6 0 1.300309 5.927625 8.137037 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189585 9.340261 2.017444 28 6 0 1.330591 9.824672 0.724672 29 6 0 0.366467 10.621253 0.122431 30 6 0 -0.777357 10.936652 0.850037 31 6 0 -0.915589 10.450055 2.140773 32 1 0 4.011476 11.675309 6.058948 33 1 0 0.873591 12.455471 3.441221 34 1 0 0.878917 7.970451 5.343518 35 1 0 -2.246654 8.942990 4.115825 36 1 0 -2.738723 7.101009 8.971617 37 1 0 -0.983942 6.867182 10.480746 38 1 0 0.701000 5.852525 11.966628 39 1 0 3.171283 4.953770 8.558877 40 1 0 1.460942 5.950289 7.064521 41 1 0 1.965235 8.729720 2.462903 42 1 0 0.512647 10.983706 -0.889364 43 1 0 -1.563614 11.555354 0.430274 44 1 0 -0.969553 11.061135 4.855778 45 1 0 -0.295164 10.072930 6.166294 46 1 0 -0.483402 6.483234 3.642195 47 1 0 -2.259524 6.476110 3.593538 48 1 0 -1.340556 7.402897 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878592 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790770 0.000000 5 N 5.404245 3.887237 5.496628 2.813315 0.000000 6 N 5.880686 5.185552 6.094926 3.050195 1.348895 7 N 7.594319 5.326676 5.334370 4.375105 2.190194 8 N 2.554237 5.227234 7.407095 2.741121 4.327962 9 N 9.347172 12.623638 13.060713 8.942830 10.043741 10 C 7.166405 5.842777 5.956361 3.969749 2.078860 11 C 6.565031 4.021488 5.004110 3.712097 1.346330 12 C 4.052367 3.010394 5.788332 2.423203 1.440328 13 C 4.016553 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901188 2.439843 3.830028 15 C 3.745341 3.807491 5.653685 2.938094 5.021351 16 C 1.737269 4.195223 7.175797 2.927356 4.236827 17 C 1.715935 6.290643 9.527334 4.953485 5.854227 18 C 2.542637 6.303956 8.767378 4.042036 5.266846 19 C 8.187103 11.508038 12.167962 7.909057 9.045434 20 C 3.981206 7.579402 9.442993 4.702164 5.955624 21 C 4.702655 8.660634 10.779958 6.014861 6.926573 22 C 6.077075 9.883168 11.561195 6.894406 7.827721 23 C 6.762003 10.152054 11.140788 6.697969 7.882033 24 C 6.290519 9.251542 9.851675 5.549007 7.041909 25 C 4.973162 7.936316 8.932663 4.418850 6.031295 26 C 5.250957 2.377754 3.626516 2.353828 2.971198 27 C 6.422949 3.628301 2.350528 2.641935 3.577589 28 C 7.600971 4.084809 1.343788 4.028588 4.582852 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917150 2.347579 3.612445 4.792433 4.653298 31 C 5.584536 1.357130 4.071725 3.680850 3.646240 32 H 7.950038 6.917076 6.590183 4.692642 3.120632 33 H 6.755097 3.411742 4.766457 4.193429 2.135012 34 H 4.103584 4.773861 5.744245 0.976776 3.184116 35 H 2.854103 2.261192 6.240963 3.359508 4.114245 36 H 2.453039 7.201810 10.606800 6.015211 6.773023 37 H 4.428904 8.665774 11.306526 6.516446 7.169666 38 H 6.780367 10.743936 12.600889 7.913706 8.667924 39 H 7.116240 9.698038 9.693750 5.743778 7.382649 40 H 4.909279 7.322491 7.941118 3.581882 5.557734 41 H 6.564037 4.515820 2.594784 2.241728 3.684062 42 H 8.880979 4.509914 2.595691 5.985037 6.027201 43 H 7.355701 2.558905 4.512865 5.762481 5.393346 44 H 4.124482 2.311247 6.104766 3.362980 2.074409 45 H 3.460584 3.835983 6.737296 2.730095 2.041769 46 H 4.225121 4.648970 5.544247 2.590451 5.127828 47 H 3.521537 4.385085 6.631426 3.926340 5.936539 48 H 4.645028 3.482838 4.929890 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383811 6.348823 0.000000 9 N 9.029074 11.077019 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762087 0.000000 11 C 2.204519 1.319944 5.597108 11.187970 2.084516 12 C 2.424593 3.593499 3.340502 9.959575 3.461156 13 C 3.273220 4.333058 2.940467 9.943083 4.231073 14 C 4.589385 5.835223 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159804 10.332146 6.695199 16 C 4.677202 6.377216 1.303263 8.881318 5.934403 17 C 5.943391 7.970652 2.304699 7.761209 7.263703 18 C 5.150920 7.275419 1.375945 6.857772 6.449179 19 C 8.095786 10.207897 6.473313 1.162879 8.917723 20 C 5.511319 7.742273 2.454619 5.390909 6.720176 21 C 6.393254 8.655124 3.724016 4.831616 7.565463 22 C 7.106696 9.356625 4.867431 3.508647 8.162109 23 C 7.044790 9.230720 5.076138 2.592529 7.992429 24 C 6.250217 8.375579 4.238422 3.511323 7.190625 25 C 5.433308 7.592208 2.857606 4.834383 6.514152 26 C 3.988636 4.244572 4.400543 11.270058 4.569794 27 C 4.324942 4.252572 5.167487 11.428361 4.621461 28 C 5.398129 4.793343 6.522824 12.739971 5.448415 29 C 6.099671 5.293828 7.193017 13.832572 6.152250 30 C 5.866554 5.283104 6.667067 13.710859 6.112848 31 C 4.880960 4.781067 5.333736 12.494646 5.373828 32 H 2.099694 2.149602 6.274283 9.437116 1.081367 33 H 3.231972 2.148492 6.090118 12.139926 3.144864 34 H 3.182515 4.908104 1.902351 8.094359 4.277824 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804450 8.862825 3.348067 7.720369 8.114262 37 H 6.752593 8.984406 4.064770 5.637614 7.959291 38 H 7.925826 10.163879 5.828668 3.486415 8.952635 39 H 6.529134 8.519952 4.881245 3.491907 7.336481 40 H 5.057345 7.087948 2.508650 5.651563 6.104443 41 H 4.100110 4.290291 4.914603 10.616404 4.393598 42 H 7.039242 6.003038 8.269765 14.831892 6.964417 43 H 6.670859 5.986901 7.427305 14.625821 6.902124 44 H 3.257206 3.977300 4.061077 10.898555 4.124785 45 H 2.509433 4.196489 2.737830 9.140749 3.748455 46 H 5.573920 6.819370 2.963688 9.587293 6.547154 47 H 6.605472 7.829787 3.475026 10.541235 7.670728 48 H 6.033844 6.809997 4.161064 11.277636 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152577 4.730158 4.783380 3.914721 4.694300 18 C 6.595219 4.327884 4.230247 3.663205 4.348723 19 C 10.230329 8.882761 8.860127 8.893532 9.232964 20 C 7.284061 5.294499 5.230217 4.917839 5.467518 21 C 8.259717 6.318192 6.466223 6.131150 6.767435 22 C 9.124389 7.394787 7.527899 7.325644 7.875347 23 C 9.120608 7.595167 7.562612 7.517965 7.907185 24 C 8.244756 6.768517 6.539465 6.571778 6.834383 25 C 7.283687 5.577555 5.289785 5.211592 5.526858 26 C 3.187782 2.501881 1.520215 2.534914 3.003671 27 C 3.530556 3.554585 2.528351 3.632797 3.691469 28 C 4.168901 4.687579 3.803897 4.786316 4.704179 29 C 4.503645 5.044316 4.345678 5.136569 5.145631 30 C 4.233929 4.364590 3.844057 4.426538 4.674102 31 C 3.585346 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508404 4.808387 5.814941 34 H 4.295599 2.645907 1.921543 2.493253 3.074591 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073349 5.684223 5.842372 4.953421 5.699918 37 H 8.504937 6.461483 6.755483 6.299476 7.055878 38 H 9.958029 8.250108 8.488257 8.260482 8.862089 39 H 8.495998 7.238716 6.887856 7.048132 7.168486 40 H 6.745918 5.109800 4.582076 4.582226 4.738116 41 H 3.809766 3.794614 2.720035 3.876127 3.841094 42 H 5.328231 6.089081 5.429933 6.190919 6.118175 43 H 4.911565 5.047596 4.693958 5.099723 5.387774 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960959 4.205223 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217953 5.720225 10.217204 6.712440 27 C 4.871202 7.219548 6.525796 10.442680 7.322251 28 C 6.131967 8.520192 7.885140 11.776861 8.707324 29 C 6.577225 8.976025 8.528788 12.829393 9.503761 30 C 5.863393 8.196857 7.934524 12.654992 9.048683 31 C 4.511670 6.824616 6.573915 11.416458 7.715002 32 H 6.717555 7.858977 6.955254 8.688547 7.011035 33 H 5.681829 7.573863 7.147674 11.152983 7.986325 34 H 2.438422 4.158147 3.134370 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174063 5.882001 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679261 4.596059 2.151553 41 H 4.892629 7.118912 6.249191 9.674094 6.856982 42 H 7.645509 10.047786 9.609155 13.845687 10.576907 43 H 6.507029 8.756779 8.636389 13.551735 9.826343 44 H 3.372595 5.092174 4.961937 9.806317 6.069307 45 H 2.548819 3.861794 3.477728 8.049274 4.410258 46 H 2.756493 4.803650 4.175088 8.525127 5.056953 47 H 2.704896 4.535583 4.423419 9.433458 5.598575 48 H 3.435119 5.728401 5.400114 10.195731 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007545 8.961580 7.862371 6.660556 27 C 8.639134 9.535590 9.288873 8.078747 7.007693 28 C 10.025498 10.920466 10.649300 9.419000 8.374428 29 C 10.786263 11.782324 11.638442 10.462433 9.334673 30 C 10.268268 11.367150 11.386866 10.303464 9.083359 31 C 8.911382 10.036438 10.117919 9.085112 7.830566 32 H 7.761419 8.185158 7.909287 7.165183 6.686161 33 H 8.994887 9.944509 9.993465 9.095096 8.052673 34 H 5.046316 5.933759 5.780069 4.672028 3.486325 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940125 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190151 8.970359 8.591797 7.330644 6.363149 42 H 11.865151 12.848926 12.675957 11.480413 10.375948 43 H 10.999976 12.151719 12.254728 11.216856 9.963312 44 H 7.014834 8.169440 8.490476 7.730024 6.501681 45 H 5.329027 6.429456 6.741458 6.042610 4.859312 46 H 6.421431 7.399889 7.262381 6.094712 4.867641 47 H 6.813356 7.961423 8.092917 7.109054 5.797985 48 H 7.821819 8.914317 8.894383 7.769389 6.492923 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454290 6.250321 7.045521 7.114162 33 H 3.003864 3.439698 3.809146 3.825689 3.427342 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759084 4.045833 5.007391 5.058870 4.098645 36 H 7.272079 8.294960 9.591129 10.017106 9.193431 37 H 8.274170 9.081179 10.453937 11.100060 10.457237 38 H 9.982904 10.554112 11.939678 12.772536 12.313102 39 H 8.090879 8.121500 9.406838 10.543290 10.526767 40 H 5.850885 6.085928 7.431118 8.438507 8.276086 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452595 4.467016 5.684713 6.104645 5.407505 46 H 3.330280 3.687995 4.792465 5.498566 5.264550 47 H 4.011965 4.752240 5.686140 6.010543 5.442430 48 H 2.666320 3.208606 3.972332 4.292074 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904156 4.871772 0.000000 35 H 2.818477 7.099683 4.746424 3.496034 0.000000 36 H 7.823066 8.658698 8.503197 5.196763 5.216679 37 H 9.077269 8.223417 9.177925 5.574815 6.812902 38 H 10.968048 8.931112 10.784769 6.955779 8.937267 39 H 9.386358 7.220433 9.367246 4.969289 8.062792 40 H 7.080896 6.347619 7.469315 2.716921 5.603333 41 H 3.370826 5.078892 4.003749 3.170886 4.529640 42 H 3.392104 7.810197 4.588065 6.932725 6.068788 43 H 2.137154 7.923257 3.976931 6.554194 4.568838 44 H 2.783448 5.160958 2.709672 3.634152 2.581677 45 H 4.090474 4.596335 3.803750 2.544768 3.047868 46 H 4.263417 7.280266 6.127760 2.638603 3.063296 47 H 4.439474 8.510897 6.752212 3.891696 2.521596 48 H 3.086875 7.768240 5.615352 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465036 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743712 10.009862 7.271399 5.399485 42 H 11.085382 12.184620 13.843448 11.519450 9.460383 43 H 9.704464 11.105268 13.066683 11.492360 9.196626 44 H 5.979356 7.016389 8.971319 8.255869 6.075081 45 H 4.761631 5.419015 7.242101 6.629215 4.570218 46 H 5.819867 6.867586 8.431891 6.314249 3.972004 47 H 5.435426 7.015246 8.902932 7.514371 5.115279 48 H 6.733473 8.114481 9.912036 8.024178 5.638488 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492466 0.000000 45 H 4.541885 7.159915 6.058752 1.774487 0.000000 46 H 3.526082 6.463853 6.099976 4.760914 4.392314 47 H 4.919927 6.935400 6.024056 4.927446 4.838894 48 H 3.562831 5.198342 4.597863 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695476477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151707231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000010 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2340 1310. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000241 -0.000003243 -0.000002257 2 9 -0.000000400 -0.000001526 -0.000000953 3 9 0.000002473 0.000003100 0.000001563 4 8 0.000000693 0.000000868 0.000000409 5 7 -0.000002219 0.000000773 0.000001086 6 7 -0.000002376 0.000001411 0.000001576 7 7 -0.000002916 0.000002425 0.000002403 8 7 0.000000441 -0.000001021 -0.000000767 9 7 -0.000000325 0.000001664 0.000001177 10 6 -0.000002826 0.000002394 0.000002412 11 6 -0.000002306 0.000001237 0.000001473 12 6 -0.000001490 -0.000000353 0.000000123 13 6 0.000000335 -0.000000026 -0.000000026 14 6 0.000000869 -0.000001338 -0.000001105 15 6 0.000002557 -0.000001052 -0.000001381 16 6 0.000000239 -0.000001673 -0.000001299 17 6 -0.000000552 -0.000002810 -0.000001835 18 6 -0.000000096 -0.000001583 -0.000001224 19 6 -0.000000177 0.000001083 0.000000895 20 6 -0.000000124 -0.000000932 -0.000000651 21 6 -0.000000999 -0.000001403 -0.000000658 22 6 -0.000000948 -0.000000781 -0.000000261 23 6 -0.000000270 0.000000444 0.000000307 24 6 0.000000547 0.000000942 0.000000499 25 6 0.000000714 0.000000196 0.000000037 26 6 0.000000630 0.000000333 0.000000120 27 6 0.000001459 0.000001512 0.000000692 28 6 0.000001809 0.000001983 0.000000815 29 6 0.000001430 0.000001224 0.000000533 30 6 0.000000795 0.000000014 -0.000000174 31 6 0.000000376 -0.000000336 -0.000000424 32 1 -0.000003179 0.000003150 0.000003009 33 1 -0.000002232 0.000000924 0.000001210 34 1 0.000000564 0.000000512 0.000000200 35 1 0.000000453 -0.000001985 -0.000001538 36 1 -0.000000937 -0.000003546 -0.000002198 37 1 -0.000001703 -0.000002256 -0.000001191 38 1 -0.000001684 -0.000001126 -0.000000372 39 1 0.000001222 0.000001829 0.000000992 40 1 0.000001268 0.000000646 0.000000135 41 1 0.000001712 0.000002110 0.000001099 42 1 0.000001781 0.000001567 0.000000695 43 1 0.000000456 -0.000000578 -0.000000493 44 1 -0.000001868 -0.000001022 -0.000000232 45 1 -0.000001815 -0.000000731 -0.000000059 46 1 0.000002951 -0.000000317 -0.000000971 47 1 0.000002985 -0.000001901 -0.000002081 48 1 0.000002921 -0.000000806 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001490 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 0.000000028 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 76 DE= 1.91D-11 DEPred=-1.03D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00319 0.00346 0.00401 0.00849 Eigenvalues --- 0.01019 0.01170 0.01443 0.01618 0.01649 Eigenvalues --- 0.01814 0.01889 0.02040 0.02065 0.02124 Eigenvalues --- 0.02126 0.02147 0.02170 0.02180 0.02191 Eigenvalues --- 0.02193 0.02200 0.02216 0.02218 0.02223 Eigenvalues --- 0.02238 0.02242 0.02274 0.02311 0.02481 Eigenvalues --- 0.02504 0.02515 0.02730 0.03279 0.04358 Eigenvalues --- 0.04598 0.04929 0.04984 0.05450 0.05536 Eigenvalues --- 0.05650 0.05877 0.05954 0.06230 0.07141 Eigenvalues --- 0.07420 0.08282 0.08713 0.09331 0.12594 Eigenvalues --- 0.14858 0.15240 0.15837 0.15913 0.15986 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16021 Eigenvalues --- 0.16040 0.16054 0.16223 0.16620 0.18471 Eigenvalues --- 0.19186 0.19887 0.21720 0.22019 0.22128 Eigenvalues --- 0.22818 0.22986 0.23319 0.23550 0.23899 Eigenvalues --- 0.24344 0.24642 0.24916 0.24979 0.25002 Eigenvalues --- 0.25080 0.25592 0.25881 0.25947 0.26751 Eigenvalues --- 0.27178 0.27690 0.29195 0.30630 0.30694 Eigenvalues --- 0.31189 0.33116 0.33821 0.34430 0.34496 Eigenvalues --- 0.34615 0.34650 0.34719 0.35012 0.35316 Eigenvalues --- 0.35374 0.35389 0.35437 0.35460 0.35475 Eigenvalues --- 0.35664 0.35949 0.36009 0.36227 0.36863 Eigenvalues --- 0.40450 0.41246 0.41412 0.42488 0.42657 Eigenvalues --- 0.43093 0.43945 0.45408 0.46206 0.46518 Eigenvalues --- 0.46607 0.46933 0.47078 0.47347 0.47742 Eigenvalues --- 0.47940 0.48177 0.48967 0.50435 0.50971 Eigenvalues --- 0.52147 0.52774 0.54135 0.55895 0.58999 Eigenvalues --- 0.65222 0.67614 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.54441672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64318214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.511984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974801 6.693974 2 9 0 -2.038127 10.787584 2.824714 3 9 0 2.440945 9.512463 0.035168 4 8 0 1.047968 8.396774 4.481102 5 7 0 1.087943 11.138990 5.108309 6 7 0 2.083358 10.848643 5.971075 7 7 0 2.747605 12.428232 4.491602 8 7 0 -0.526356 7.362085 6.472248 9 7 0 3.815191 4.285604 11.925226 10 6 0 3.051653 11.648980 5.561532 11 6 0 1.503440 12.072352 4.231495 12 6 0 -0.148080 10.400038 5.135557 13 6 0 -0.088707 9.166193 4.191895 14 6 0 -1.387572 8.313194 4.362778 15 6 0 -1.368398 7.090118 3.438881 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201035 7.295018 8.054206 18 6 0 -0.886082 7.039124 7.760471 19 6 0 3.019298 4.756714 11.220316 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087274 6.431124 10.051186 22 6 0 0.859985 5.870685 10.893295 23 6 0 2.038728 5.334185 10.354919 24 6 0 2.256664 5.367985 8.970766 25 6 0 1.300294 5.927590 8.137030 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189590 9.340264 2.017449 28 6 0 1.330597 9.824671 0.724675 29 6 0 0.366470 10.621247 0.122430 30 6 0 -0.777356 10.936643 0.850033 31 6 0 -0.915588 10.450050 2.140769 32 1 0 4.011455 11.675343 6.058967 33 1 0 0.873583 12.455469 3.441212 34 1 0 0.878917 7.970455 5.343521 35 1 0 -2.246652 8.942983 4.115819 36 1 0 -2.738713 7.101031 8.971625 37 1 0 -0.983909 6.867238 10.480750 38 1 0 0.701029 5.852567 11.966629 39 1 0 3.171251 4.953701 8.558864 40 1 0 1.460915 5.950234 7.064511 41 1 0 1.965241 8.729728 2.462911 42 1 0 0.512651 10.983697 -0.889366 43 1 0 -1.563615 11.555341 0.430266 44 1 0 -0.969564 11.061135 4.855775 45 1 0 -0.295173 10.072934 6.166294 46 1 0 -0.483387 6.483234 3.642202 47 1 0 -2.259509 6.476102 3.593539 48 1 0 -1.340540 7.402890 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404228 3.887236 5.496632 2.813314 0.000000 6 N 5.880668 5.185552 6.094936 3.050199 1.348895 7 N 7.594302 5.326675 5.334375 4.375104 2.190194 8 N 2.554237 5.227236 7.407092 2.741120 4.327968 9 N 9.347171 12.623644 13.060708 8.942830 10.043761 10 C 7.166388 5.842777 5.956372 3.969752 2.078860 11 C 6.565015 4.021487 5.004109 3.712093 1.346330 12 C 4.052352 3.010393 5.788334 2.423203 1.440328 13 C 4.016546 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901186 2.439844 3.830028 15 C 3.745351 3.807492 5.653681 2.938094 5.021351 16 C 1.737269 4.195222 7.175795 2.927355 4.236826 17 C 1.715935 6.290639 9.527330 4.953479 5.854213 18 C 2.542637 6.303955 8.767373 4.042032 5.266844 19 C 8.187102 11.508044 12.167957 7.909057 9.045453 20 C 3.981205 7.579403 9.442988 4.702160 5.955629 21 C 4.702656 8.660628 10.779943 6.014847 6.926556 22 C 6.077075 9.883165 11.561181 6.894395 7.827712 23 C 6.762002 10.152058 11.140783 6.697968 7.882048 24 C 6.290517 9.251553 9.851679 5.549017 7.041945 25 C 4.973160 7.936327 8.932669 4.418862 6.031329 26 C 5.250952 2.377754 3.626516 2.353828 2.971198 27 C 6.422945 3.628301 2.350528 2.641935 3.577592 28 C 7.600967 4.084810 1.343788 4.028588 4.582855 29 C 7.841915 3.621063 2.353818 4.940723 5.064343 30 C 6.917145 2.347579 3.612445 4.792433 4.653300 31 C 5.584531 1.357130 4.071725 3.680850 3.646240 32 H 7.950019 6.917076 6.590198 4.692646 3.120632 33 H 6.755083 3.411739 4.766450 4.193422 2.135012 34 H 4.103578 4.773861 5.744244 0.976776 3.184122 35 H 2.854103 2.261192 6.240961 3.359508 4.114245 36 H 2.453040 7.201806 10.606796 6.015205 6.773007 37 H 4.428905 8.665759 11.306504 6.516423 7.169628 38 H 6.780368 10.743928 12.600870 7.913689 8.667903 39 H 7.116238 9.698055 9.693764 5.743798 7.382703 40 H 4.909275 7.322508 7.941134 3.581911 5.557790 41 H 6.564034 4.515821 2.594784 2.241729 3.684064 42 H 8.880975 4.509914 2.595691 5.985037 6.027203 43 H 7.355697 2.558905 4.512865 5.762481 5.393347 44 H 4.124464 2.311247 6.104770 3.362980 2.074409 45 H 3.460566 3.835983 6.737297 2.730094 2.041768 46 H 4.225130 4.648972 5.544244 2.590451 5.127828 47 H 3.521554 4.385086 6.631422 3.926341 5.936538 48 H 4.645038 3.482840 4.929885 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348828 0.000000 9 N 9.029100 11.077043 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762115 0.000000 11 C 2.204519 1.319944 5.597112 11.187990 2.084516 12 C 2.424593 3.593499 3.340508 9.959589 3.461156 13 C 3.273223 4.333058 2.940468 9.943087 4.231075 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822402 3.159797 10.332132 6.695202 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943376 7.970638 2.304699 7.761208 7.263687 18 C 5.150918 7.275416 1.375945 6.857771 6.449176 19 C 8.095809 10.207918 6.473312 1.162879 8.917747 20 C 5.511325 7.742277 2.454619 5.390908 6.720181 21 C 6.393233 8.655104 3.724014 4.831616 7.565440 22 C 7.106684 9.356613 4.867430 3.508647 8.162095 23 C 7.044809 9.230736 5.076137 2.592529 7.992447 24 C 6.250264 8.375621 4.238423 3.511323 7.190674 25 C 5.433352 7.592245 2.857608 4.834383 6.514196 26 C 3.988640 4.244573 4.400542 11.270059 4.569797 27 C 4.324950 4.252575 5.167485 11.428360 4.621469 28 C 5.398137 4.793348 6.522822 12.739970 5.448424 29 C 6.099677 5.293832 7.193015 13.832572 6.152257 30 C 5.866558 5.283107 6.667066 13.710861 6.112852 31 C 4.880963 4.781067 5.333736 12.494649 5.373831 32 H 2.099694 2.149602 6.274291 9.437148 1.081367 33 H 3.231972 2.148492 6.090120 12.139943 3.144864 34 H 3.182526 4.908109 1.902349 8.094360 4.277833 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804430 8.862807 3.348067 7.720365 8.114241 37 H 6.752547 8.984361 4.064765 5.637615 7.959242 38 H 7.925799 10.163852 5.828666 3.486415 8.952604 39 H 6.529204 8.520018 4.881248 3.491906 7.336557 40 H 5.057416 7.088011 2.508654 5.651563 6.104515 41 H 4.100118 4.290293 4.914600 10.616400 4.393606 42 H 7.039248 6.003043 8.269763 14.831891 6.964425 43 H 6.670862 5.986903 7.427304 14.625824 6.902127 44 H 3.257205 3.977301 4.061082 10.898571 4.124785 45 H 2.509431 4.196488 2.737838 9.140765 3.748454 46 H 5.573924 6.819369 2.963678 9.587275 6.547158 47 H 6.605474 7.829787 3.475018 10.541218 7.670731 48 H 6.033847 6.809996 4.161057 11.277621 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152564 4.730147 4.783375 3.914722 4.694305 18 C 6.595216 4.327882 4.230244 3.663204 4.348720 19 C 10.230347 8.882774 8.860130 8.893530 9.232951 20 C 7.284064 5.294502 5.230216 4.917837 5.467512 21 C 8.259699 6.318179 6.466212 6.131146 6.767432 22 C 9.124379 7.394780 7.527891 7.325641 7.875341 23 C 9.120622 7.595178 7.562614 7.517963 7.907173 24 C 8.244791 6.768544 6.539477 6.571778 6.834367 25 C 7.283719 5.577581 5.289797 5.211593 5.526843 26 C 3.187779 2.501881 1.520215 2.534913 3.003670 27 C 3.530554 3.554586 2.528351 3.632796 3.691467 28 C 4.168901 4.687581 3.803897 4.786314 4.704176 29 C 4.503645 5.044318 4.345678 5.136568 5.145628 30 C 4.233929 4.364591 3.844057 4.426537 4.674101 31 C 3.585345 3.091978 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156851 6.582597 7.538697 33 H 1.080761 2.852962 3.508399 4.808383 5.814936 34 H 4.295601 2.645911 1.921543 2.493251 3.074585 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073334 5.684210 5.842366 4.953422 5.699925 37 H 8.504899 6.461453 6.755463 6.299469 7.055879 38 H 9.958007 8.250093 8.488245 8.260478 8.862086 39 H 8.496052 7.238755 6.887875 7.048134 7.168467 40 H 6.745971 5.109842 4.582100 4.582228 4.738094 41 H 3.809762 3.794615 2.720035 3.876126 3.841092 42 H 5.328232 6.089083 5.429933 6.190917 6.118172 43 H 4.911565 5.047597 4.693957 5.099722 5.387772 44 H 2.743727 1.090947 2.192590 2.822934 4.235048 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033518 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720222 10.217205 6.712438 27 C 4.871201 7.219543 6.525792 10.442678 7.322248 28 C 6.131965 8.520188 7.885136 11.776858 8.707320 29 C 6.577223 8.976021 8.528784 12.829393 9.503758 30 C 5.863391 8.196854 7.934522 12.654994 9.048682 31 C 4.511669 6.824613 6.573913 11.416461 7.715002 32 H 6.717555 7.858961 6.955251 8.688575 7.011040 33 H 5.681826 7.573853 7.147672 11.152998 7.986328 34 H 2.438420 4.158141 3.134365 7.031790 3.726185 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824674 2.748183 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892628 7.118907 6.249187 9.674090 6.856977 42 H 7.645507 10.047783 9.609152 13.845685 10.576904 43 H 6.507027 8.756776 8.636387 13.551738 9.826343 44 H 3.372593 5.092163 4.961935 9.806331 6.069310 45 H 2.548817 3.861780 3.477727 8.049289 4.410263 46 H 2.756492 4.803654 4.175083 8.525109 5.056943 47 H 2.704896 4.535592 4.423417 9.433442 5.598568 48 H 3.435119 5.728405 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973708 9.007536 8.961580 7.862381 6.660565 27 C 8.639121 9.535579 9.288870 8.078754 7.007701 28 C 10.025485 10.920454 10.649297 9.419007 8.374435 29 C 10.786251 11.782314 11.638441 10.462440 9.334680 30 C 10.268259 11.367143 11.386866 10.303473 9.083367 31 C 8.911373 10.036431 10.117920 9.085121 7.830576 32 H 7.761394 8.185142 7.909308 7.165238 6.686210 33 H 8.994872 9.944501 9.993477 9.095125 8.052700 34 H 5.046303 5.933749 5.780068 4.672038 3.486337 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970345 8.591793 7.330650 6.363156 42 H 11.865139 12.848916 12.675956 11.480419 10.375954 43 H 10.999968 12.151713 12.254729 11.216865 9.963321 44 H 7.014823 8.169435 8.490487 7.730049 6.501705 45 H 5.329014 6.429450 6.741470 6.042639 4.859341 46 H 6.421425 7.399880 7.262365 6.094691 4.867621 47 H 6.813358 7.961421 8.092903 7.109031 5.797963 48 H 7.821815 8.914310 8.894371 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454299 6.250332 7.045530 7.114167 33 H 3.003856 3.439689 3.809138 3.825683 3.427338 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045831 5.007389 5.058867 4.098643 36 H 7.272075 8.294956 9.591125 10.017102 9.193427 37 H 8.274150 9.081157 10.453916 11.100041 10.457219 38 H 9.982890 10.554095 11.939662 12.772521 12.313090 39 H 8.090897 8.121516 9.406853 10.543305 10.526783 40 H 5.850905 6.085948 7.431135 8.438523 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887287 4.937919 4.012282 45 H 3.452595 4.467017 5.684715 6.104646 5.407506 46 H 3.330280 3.687993 4.792464 5.498564 5.264550 47 H 4.011964 4.752238 5.686137 6.010540 5.442428 48 H 2.666319 3.208603 3.972329 4.292070 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904167 4.871771 0.000000 35 H 2.818476 7.099684 4.746422 3.496033 0.000000 36 H 7.823062 8.658676 8.503184 5.196757 5.216681 37 H 9.077251 8.223363 9.177891 5.574794 6.812898 38 H 10.968037 8.931076 10.784750 6.955764 8.937266 39 H 9.386375 7.220520 9.367291 4.969308 8.062797 40 H 7.080914 6.347697 7.469360 2.716951 5.603337 41 H 3.370826 5.078903 4.003740 3.170885 4.529639 42 H 3.392104 7.810207 4.588060 6.932725 6.068785 43 H 2.137154 7.923261 3.976929 6.554193 4.568836 44 H 2.783450 5.160957 2.709677 3.634155 2.581677 45 H 4.090474 4.596333 3.803752 2.544771 3.047869 46 H 4.263418 7.280272 6.127753 2.638596 3.063296 47 H 4.439473 8.510901 6.752207 3.891690 2.521595 48 H 3.086875 7.768244 5.615345 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743689 10.009843 7.271415 5.399505 42 H 11.085378 12.184600 13.843432 11.519464 9.460398 43 H 9.704460 11.105251 13.066673 11.492376 9.196641 44 H 5.979342 7.016361 8.971305 8.255905 6.075118 45 H 4.761615 5.418983 7.242086 6.629256 4.570262 46 H 5.819873 6.867585 8.431884 6.314223 3.971976 47 H 5.435438 7.015256 8.902934 7.514340 5.115245 48 H 6.733480 8.114480 9.912031 8.024159 5.638469 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933768 4.492468 0.000000 45 H 4.541885 7.159917 6.058753 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760915 4.392313 47 H 4.919925 6.935396 6.024054 4.927446 4.838893 48 H 3.562828 5.198339 4.597862 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695593654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151824248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 0.000009 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000280 -0.000003280 -0.000002122 2 9 -0.000000287 -0.000001539 -0.000001043 3 9 0.000002570 0.000003076 0.000001484 4 8 0.000000764 0.000000826 0.000000352 5 7 -0.000001998 0.000000778 0.000000952 6 7 -0.000002349 0.000001559 0.000001684 7 7 -0.000002819 0.000002397 0.000002319 8 7 0.000000409 -0.000001049 -0.000000676 9 7 -0.000000270 0.000001659 0.000001219 10 6 -0.000002888 0.000002223 0.000002439 11 6 -0.000002483 0.000001366 0.000001649 12 6 -0.000001519 -0.000000539 0.000000071 13 6 0.000000295 0.000000094 -0.000000201 14 6 0.000000767 -0.000001518 -0.000001125 15 6 0.000002585 -0.000000969 -0.000001316 16 6 0.000000394 -0.000001638 -0.000001373 17 6 -0.000000481 -0.000002844 -0.000001949 18 6 -0.000000150 -0.000001626 -0.000000952 19 6 -0.000000010 0.000000962 0.000001053 20 6 -0.000000180 -0.000000910 -0.000000538 21 6 -0.000001024 -0.000001381 -0.000000936 22 6 -0.000001241 -0.000000663 -0.000000242 23 6 -0.000000319 0.000000469 0.000000324 24 6 0.000000707 0.000000924 0.000000325 25 6 0.000000417 0.000000381 0.000000016 26 6 0.000000684 0.000000330 0.000000046 27 6 0.000001460 0.000001550 0.000000685 28 6 0.000001746 0.000001913 0.000001093 29 6 0.000001528 0.000001224 0.000000419 30 6 0.000000702 0.000000060 -0.000000128 31 6 0.000000253 -0.000000364 -0.000000203 32 1 -0.000003158 0.000003150 0.000002983 33 1 -0.000002250 0.000000944 0.000001210 34 1 0.000000550 0.000000522 0.000000264 35 1 0.000000461 -0.000001952 -0.000001517 36 1 -0.000000909 -0.000003508 -0.000002311 37 1 -0.000001618 -0.000002362 -0.000001195 38 1 -0.000001684 -0.000001163 -0.000000324 39 1 0.000001315 0.000001820 0.000000963 40 1 0.000001341 0.000000639 0.000000132 41 1 0.000001659 0.000002128 0.000001040 42 1 0.000001768 0.000001597 0.000000641 43 1 0.000000437 -0.000000546 -0.000000536 44 1 -0.000001897 -0.000001010 -0.000000273 45 1 -0.000001817 -0.000000683 -0.000000021 46 1 0.000002941 -0.000000322 -0.000000976 47 1 0.000002971 -0.000001911 -0.000002091 48 1 0.000002907 -0.000000814 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001493 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 0.000000055 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 77 DE= -5.91D-12 DEPred=-6.51D-12 R= 9.08D-01 Trust test= 9.08D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00326 0.00373 0.00401 0.00860 Eigenvalues --- 0.01009 0.01164 0.01438 0.01634 0.01653 Eigenvalues --- 0.01818 0.01891 0.02042 0.02065 0.02121 Eigenvalues --- 0.02125 0.02144 0.02170 0.02184 0.02189 Eigenvalues --- 0.02192 0.02200 0.02216 0.02218 0.02223 Eigenvalues --- 0.02237 0.02242 0.02267 0.02315 0.02481 Eigenvalues --- 0.02489 0.02515 0.02727 0.03276 0.04313 Eigenvalues --- 0.04639 0.04906 0.04963 0.05453 0.05531 Eigenvalues --- 0.05645 0.05894 0.05916 0.06226 0.07015 Eigenvalues --- 0.07413 0.08281 0.08782 0.09325 0.12594 Eigenvalues --- 0.14841 0.15318 0.15838 0.15917 0.15988 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16021 Eigenvalues --- 0.16041 0.16061 0.16236 0.16642 0.18438 Eigenvalues --- 0.19168 0.19942 0.21660 0.22025 0.22138 Eigenvalues --- 0.22761 0.22987 0.23314 0.23551 0.23897 Eigenvalues --- 0.24409 0.24655 0.24914 0.24981 0.25006 Eigenvalues --- 0.25073 0.25586 0.25885 0.25983 0.26781 Eigenvalues --- 0.27218 0.27762 0.29212 0.30633 0.30713 Eigenvalues --- 0.31202 0.33141 0.33800 0.34431 0.34494 Eigenvalues --- 0.34610 0.34648 0.34719 0.35011 0.35310 Eigenvalues --- 0.35372 0.35389 0.35437 0.35462 0.35481 Eigenvalues --- 0.35665 0.35949 0.36022 0.36219 0.36861 Eigenvalues --- 0.40770 0.41240 0.41483 0.42500 0.42669 Eigenvalues --- 0.43095 0.43979 0.45408 0.46132 0.46521 Eigenvalues --- 0.46641 0.46933 0.47077 0.47353 0.47736 Eigenvalues --- 0.47930 0.48187 0.48901 0.50391 0.50998 Eigenvalues --- 0.52244 0.52777 0.54130 0.55914 0.59029 Eigenvalues --- 0.65282 0.67556 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.56969074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61140642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 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0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.550349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996092 7.974776 6.693967 2 9 0 -2.038122 10.787598 2.824724 3 9 0 2.440931 9.512456 0.035158 4 8 0 1.047963 8.396761 4.481094 5 7 0 1.087961 11.138976 5.108306 6 7 0 2.083380 10.848615 5.971062 7 7 0 2.747627 12.428209 4.491595 8 7 0 -0.526358 7.362093 6.472252 9 7 0 3.815201 4.285645 11.925241 10 6 0 3.051679 11.648947 5.561516 11 6 0 1.503457 12.072342 4.231497 12 6 0 -0.148067 10.400033 5.135559 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387577 8.313199 4.362780 15 6 0 -1.368417 7.090126 3.438878 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201046 7.294992 8.054198 18 6 0 -0.886088 7.039117 7.760470 19 6 0 3.019305 4.756746 11.220328 20 6 0 0.115066 6.461041 8.663562 21 6 0 -0.087301 6.431084 10.051185 22 6 0 0.859961 5.870655 10.893296 23 6 0 2.038731 5.334206 10.354927 24 6 0 2.256690 5.368047 8.970780 25 6 0 1.300316 5.927642 8.137040 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189582 9.340258 2.017443 28 6 0 1.330588 9.824669 0.724670 29 6 0 0.366465 10.621253 0.122431 30 6 0 -0.777358 10.936654 0.850039 31 6 0 -0.915588 10.450058 2.140774 32 1 0 4.011485 11.675298 6.058942 33 1 0 0.873596 12.455470 3.441223 34 1 0 0.878916 7.970450 5.343517 35 1 0 -2.246655 8.942995 4.115828 36 1 0 -2.738728 7.100995 8.971612 37 1 0 -0.983957 6.867156 10.480744 38 1 0 0.700986 5.852504 11.966627 39 1 0 3.171298 4.953803 8.558882 40 1 0 1.460956 5.950316 7.064525 41 1 0 1.965231 8.729715 2.462899 42 1 0 0.512644 10.983705 -0.889365 43 1 0 -1.563613 11.555359 0.430276 44 1 0 -0.969548 11.061137 4.855780 45 1 0 -0.295160 10.072929 6.166295 46 1 0 -0.483409 6.483235 3.642192 47 1 0 -2.259532 6.476116 3.593539 48 1 0 -1.340563 7.402902 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878597 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629175 4.240705 4.790770 0.000000 5 N 5.404255 3.887236 5.496629 2.813315 0.000000 6 N 5.880696 5.185551 6.094926 3.050194 1.348895 7 N 7.594329 5.326675 5.334371 4.375105 2.190194 8 N 2.554237 5.227234 7.407095 2.741120 4.327958 9 N 9.347172 12.623636 13.060714 8.942830 10.043734 10 C 7.166416 5.842775 5.956361 3.969748 2.078860 11 C 6.565040 4.021487 5.004112 3.712098 1.346330 12 C 4.052377 3.010393 5.788333 2.423203 1.440328 13 C 4.016556 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830027 15 C 3.745335 3.807491 5.653683 2.938095 5.021351 16 C 1.737269 4.195224 7.175796 2.927355 4.236829 17 C 1.715935 6.290646 9.527335 4.953487 5.854234 18 C 2.542637 6.303957 8.767378 4.042037 5.266848 19 C 8.187104 11.508037 12.167963 7.909057 9.045428 20 C 3.981206 7.579402 9.442994 4.702164 5.955623 21 C 4.702655 8.660637 10.779963 6.014867 6.926582 22 C 6.077075 9.883171 11.561200 6.894411 7.827726 23 C 6.762003 10.152053 11.140789 6.697969 7.882028 24 C 6.290519 9.251537 9.851670 5.549001 7.041893 25 C 4.973162 7.936311 8.932659 4.418843 6.031279 26 C 5.250960 2.377754 3.626516 2.353828 2.971197 27 C 6.422950 3.628301 2.350528 2.641935 3.577590 28 C 7.600972 4.084809 1.343788 4.028588 4.582853 29 C 7.841920 3.621063 2.353818 4.940723 5.064341 30 C 6.917153 2.347579 3.612445 4.792433 4.653299 31 C 5.584539 1.357130 4.071725 3.680850 3.646240 32 H 7.950048 6.917075 6.590183 4.692640 3.120632 33 H 6.755106 3.411740 4.766462 4.193430 2.135012 34 H 4.103586 4.773861 5.744245 0.976776 3.184114 35 H 2.854103 2.261193 6.240963 3.359508 4.114244 36 H 2.453039 7.201813 10.606801 6.015214 6.773032 37 H 4.428904 8.665781 11.306536 6.516456 7.169685 38 H 6.780367 10.743940 12.600897 7.913713 8.667935 39 H 7.116241 9.698030 9.693742 5.743768 7.382624 40 H 4.909280 7.322482 7.941108 3.581868 5.557708 41 H 6.564038 4.515821 2.594784 2.241729 3.684063 42 H 8.880980 4.509914 2.595691 5.985037 6.027202 43 H 7.355704 2.558905 4.512865 5.762481 5.393346 44 H 4.124492 2.311246 6.104767 3.362981 2.074408 45 H 3.460595 3.835982 6.737297 2.730095 2.041769 46 H 4.225115 4.648970 5.544244 2.590451 5.127828 47 H 3.521527 4.385085 6.631424 3.926341 5.936538 48 H 4.645023 3.482837 4.929888 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383807 6.348820 0.000000 9 N 9.029066 11.077010 7.618973 0.000000 10 C 1.321310 1.358097 5.657641 9.762078 0.000000 11 C 2.204519 1.319944 5.597105 11.187963 2.084516 12 C 2.424593 3.593499 3.340500 9.959570 3.461156 13 C 3.273219 4.333058 2.940466 9.943082 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696762 6.822402 3.159808 10.332152 6.695199 16 C 4.677203 6.377217 1.303263 8.881318 5.934404 17 C 5.943400 7.970661 2.304699 7.761210 7.263712 18 C 5.150922 7.275421 1.375945 6.857772 6.449181 19 C 8.095778 10.207890 6.473313 1.162879 8.917715 20 C 5.511318 7.742272 2.454619 5.390909 6.720175 21 C 6.393265 8.655135 3.724017 4.831616 7.565475 22 C 7.106703 9.356633 4.867432 3.508648 8.162117 23 C 7.044784 9.230714 5.076138 2.592529 7.992422 24 C 6.250198 8.375560 4.238421 3.511323 7.190604 25 C 5.433289 7.592190 2.857605 4.834384 6.514132 26 C 3.988635 4.244572 4.400542 11.270057 4.569793 27 C 4.324942 4.252573 5.167486 11.428362 4.621461 28 C 5.398129 4.793344 6.522824 12.739972 5.448415 29 C 6.099670 5.293829 7.193017 13.832572 6.152250 30 C 5.866553 5.283104 6.667066 13.710858 6.112847 31 C 4.880959 4.781066 5.333735 12.494645 5.373827 32 H 2.099694 2.149602 6.274280 9.437105 1.081367 33 H 3.231972 2.148492 6.090115 12.139919 3.144864 34 H 3.182512 4.908103 1.902350 8.094359 4.277822 35 H 5.081583 6.101702 3.318344 10.928126 6.122461 36 H 6.804461 8.862836 3.348067 7.720369 8.114273 37 H 6.752615 8.984428 4.064772 5.637614 7.959314 38 H 7.925840 10.163894 5.828670 3.486415 8.952651 39 H 6.529104 8.519922 4.881244 3.491908 7.336448 40 H 5.057313 7.087919 2.508648 5.651563 6.104411 41 H 4.100110 4.290292 4.914603 10.616405 4.393598 42 H 7.039241 6.003039 8.269765 14.831892 6.964417 43 H 6.670858 5.986900 7.427304 14.625819 6.902123 44 H 3.257206 3.977300 4.061075 10.898550 4.124785 45 H 2.509434 4.196489 2.737827 9.140743 3.748456 46 H 5.573920 6.819370 2.963692 9.587301 6.547154 47 H 6.605471 7.829787 3.475030 10.541243 7.670728 48 H 6.033843 6.809996 4.161067 11.277642 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805031 3.914520 2.552396 1.532929 0.000000 16 C 5.406636 2.952260 2.506223 1.501652 2.481447 17 C 7.152584 4.730165 4.783383 3.914721 4.694296 18 C 6.595221 4.327886 4.230248 3.663205 4.348724 19 C 10.230323 8.882757 8.860126 8.893533 9.232970 20 C 7.284060 5.294497 5.230217 4.917839 5.467521 21 C 8.259725 6.318198 6.466227 6.131151 6.767436 22 C 9.124395 7.394791 7.527903 7.325646 7.875349 23 C 9.120603 7.595163 7.562611 7.517966 7.907190 24 C 8.244740 6.768505 6.539460 6.571778 6.834391 25 C 7.283672 5.577543 5.289779 5.211592 5.526865 26 C 3.187782 2.501881 1.520215 2.534914 3.003670 27 C 3.530557 3.554585 2.528351 3.632796 3.691468 28 C 4.168903 4.687580 3.803897 4.786315 4.704177 29 C 4.503647 5.044317 4.345678 5.136569 5.145629 30 C 4.233930 4.364590 3.844057 4.426538 4.674101 31 C 3.585346 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582594 7.538692 33 H 1.080761 2.852962 3.508405 4.808386 5.814942 34 H 4.295598 2.645906 1.921542 2.493253 3.074594 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073358 5.684231 5.842375 4.953421 5.699914 37 H 8.504956 6.461497 6.755492 6.299479 7.055877 38 H 9.958041 8.250116 8.488263 8.260484 8.862090 39 H 8.495973 7.238699 6.887846 7.048131 7.168496 40 H 6.745892 5.109780 4.582064 4.582224 4.738125 41 H 3.809767 3.794615 2.720035 3.876126 3.841094 42 H 5.328233 6.089082 5.429933 6.190919 6.118173 43 H 4.911564 5.047596 4.693958 5.099723 5.387772 44 H 2.743723 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960959 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228036 0.000000 21 C 4.717323 3.033515 2.501027 3.717702 1.402621 22 C 5.972024 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942131 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217955 5.720225 10.217203 6.712440 27 C 4.871202 7.219549 6.525797 10.442680 7.322252 28 C 6.131966 8.520193 7.885141 11.776861 8.707324 29 C 6.577225 8.976027 8.528789 12.829393 9.503761 30 C 5.863393 8.196859 7.934525 12.654992 9.048683 31 C 4.511671 6.824619 6.573916 11.416457 7.715002 32 H 6.717556 7.858987 6.955257 8.688538 7.011034 33 H 5.681830 7.573869 7.147676 11.152977 7.986324 34 H 2.438423 4.158149 3.134371 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940846 37 H 4.824679 2.748177 2.727460 4.585513 2.162159 38 H 6.863883 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882003 4.631239 2.673056 3.409293 40 H 3.762711 4.024657 2.679262 4.596060 2.151553 41 H 4.892629 7.118913 6.249192 9.674095 6.856983 42 H 7.645509 10.047788 9.609156 13.845687 10.576907 43 H 6.507029 8.756782 8.636389 13.551734 9.826343 44 H 3.372597 5.092181 4.961939 9.806313 6.069305 45 H 2.548820 3.861802 3.477730 8.049269 4.410256 46 H 2.756492 4.803647 4.175089 8.525134 5.056957 47 H 2.704895 4.535577 4.423419 9.433465 5.598577 48 H 3.435119 5.728398 5.400115 10.195737 6.506968 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973724 9.007548 8.961579 7.862366 6.660550 27 C 8.639140 9.535595 9.288873 8.078742 7.007687 28 C 10.025503 10.920471 10.649300 9.418995 8.374424 29 C 10.786268 11.782328 11.638442 10.462428 9.334668 30 C 10.268273 11.367154 11.386865 10.303459 9.083354 31 C 8.911386 10.036441 10.117918 9.085107 7.830561 32 H 7.761432 8.185167 7.909279 7.165160 6.686140 33 H 8.994895 9.944515 9.993461 9.095082 8.052660 34 H 5.046321 5.933763 5.780068 4.672023 3.486318 35 H 6.797129 8.063771 8.385359 7.525352 6.151707 36 H 2.940123 4.261123 5.278184 5.287467 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190157 8.970364 8.591798 7.330639 6.363144 42 H 11.865156 12.848931 12.675958 11.480408 10.375943 43 H 10.999980 12.151722 12.254727 11.216851 9.963307 44 H 7.014840 8.169443 8.490471 7.730013 6.501671 45 H 5.329034 6.429460 6.741453 6.042598 4.859299 46 H 6.421433 7.399892 7.262388 6.094722 4.867650 47 H 6.813355 7.961424 8.092923 7.109064 5.797995 48 H 7.821821 8.914320 8.894388 7.769396 6.492929 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454288 6.250320 7.045520 7.114161 33 H 3.003865 3.439701 3.809149 3.825692 3.427344 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272082 8.294962 9.591131 10.017108 9.193433 37 H 8.274178 9.081188 10.453946 11.100069 10.457245 38 H 9.982910 10.554119 11.939686 12.772543 12.313108 39 H 8.090871 8.121491 9.406829 10.543282 10.526759 40 H 5.850874 6.085918 7.431108 8.438497 8.276077 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937917 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330279 3.687993 4.792463 5.498563 5.264549 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985637 4.160225 0.000000 34 H 4.430154 4.904153 4.871771 0.000000 35 H 2.818477 7.099682 4.746424 3.496034 0.000000 36 H 7.823069 8.658710 8.503205 5.196766 5.216679 37 H 9.077277 8.223442 9.177942 5.574824 6.812904 38 H 10.968054 8.931129 10.784780 6.955785 8.937268 39 H 9.386350 7.220396 9.367224 4.969281 8.062791 40 H 7.080887 6.347584 7.469294 2.716907 5.603331 41 H 3.370826 5.078891 4.003753 3.170887 4.529641 42 H 3.392104 7.810196 4.588068 6.932725 6.068788 43 H 2.137154 7.923256 3.976932 6.554193 4.568838 44 H 2.783448 5.160958 2.709671 3.634151 2.581677 45 H 4.090473 4.596336 3.803750 2.544766 3.047867 46 H 4.263416 7.280266 6.127760 2.638606 3.063296 47 H 4.439473 8.510896 6.752212 3.891698 2.521595 48 H 3.086874 7.768239 5.615353 3.736400 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326237 0.000000 38 H 4.728687 2.465036 0.000000 39 H 6.301522 4.961917 4.303815 0.000000 40 H 4.753776 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743722 10.009870 7.271390 5.399473 42 H 11.085384 12.184629 13.843455 11.519442 9.460374 43 H 9.704466 11.105275 13.066689 11.492352 9.196618 44 H 5.979364 7.016402 8.971326 8.255852 6.075063 45 H 4.761640 5.419030 7.242109 6.629197 4.570197 46 H 5.819863 6.867586 8.431894 6.314260 3.972017 47 H 5.435419 7.015240 8.902930 7.514385 5.115294 48 H 6.733469 8.114481 9.912038 8.024187 5.638496 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463851 6.099974 4.760915 4.392315 47 H 4.919927 6.935398 6.024055 4.927446 4.838893 48 H 3.562831 5.198340 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694898146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151128942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000013 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000108 -0.000003253 -0.000002302 2 9 -0.000000326 -0.000001561 -0.000001008 3 9 0.000002503 0.000003097 0.000001528 4 8 0.000000709 0.000000898 0.000000346 5 7 -0.000002234 0.000000874 0.000001010 6 7 -0.000002274 0.000001451 0.000001659 7 7 -0.000003009 0.000002458 0.000002437 8 7 0.000000395 -0.000001026 -0.000000819 9 7 -0.000000358 0.000001679 0.000001140 10 6 -0.000002843 0.000002292 0.000002390 11 6 -0.000002195 0.000001241 0.000001471 12 6 -0.000001555 -0.000000523 0.000000083 13 6 0.000000460 0.000000115 -0.000000074 14 6 0.000000706 -0.000001577 -0.000000988 15 6 0.000002582 -0.000000959 -0.000001319 16 6 0.000000129 -0.000001565 -0.000001357 17 6 -0.000000658 -0.000002770 -0.000001862 18 6 -0.000000023 -0.000001617 -0.000001157 19 6 -0.000000209 0.000001119 0.000000883 20 6 -0.000000054 -0.000000963 -0.000000655 21 6 -0.000001007 -0.000001389 -0.000000666 22 6 -0.000000812 -0.000000847 -0.000000287 23 6 -0.000000293 0.000000446 0.000000266 24 6 0.000000542 0.000000934 0.000000617 25 6 0.000000706 0.000000186 0.000000058 26 6 0.000000610 0.000000326 0.000000084 27 6 0.000001480 0.000001519 0.000000673 28 6 0.000001800 0.000001948 0.000000931 29 6 0.000001441 0.000001240 0.000000484 30 6 0.000000783 0.000000016 -0.000000147 31 6 0.000000294 -0.000000319 -0.000000306 32 1 -0.000003184 0.000003164 0.000002997 33 1 -0.000002234 0.000000909 0.000001213 34 1 0.000000559 0.000000504 0.000000249 35 1 0.000000480 -0.000001967 -0.000001546 36 1 -0.000000940 -0.000003561 -0.000002171 37 1 -0.000001720 -0.000002238 -0.000001187 38 1 -0.000001692 -0.000001115 -0.000000376 39 1 0.000001192 0.000001833 0.000000993 40 1 0.000001270 0.000000639 0.000000127 41 1 0.000001688 0.000002120 0.000001099 42 1 0.000001776 0.000001575 0.000000682 43 1 0.000000453 -0.000000574 -0.000000513 44 1 -0.000001887 -0.000001001 -0.000000240 45 1 -0.000001800 -0.000000704 -0.000000026 46 1 0.000002937 -0.000000317 -0.000000990 47 1 0.000002998 -0.000001913 -0.000002105 48 1 0.000002919 -0.000000826 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000046 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 78 DE= 4.09D-12 DEPred=-1.55D-11 R=-2.64D-01 Trust test=-2.64D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00266 0.00322 0.00351 0.00401 0.00848 Eigenvalues --- 0.01021 0.01167 0.01448 0.01618 0.01649 Eigenvalues --- 0.01814 0.01889 0.02038 0.02065 0.02124 Eigenvalues --- 0.02125 0.02148 0.02170 0.02178 0.02190 Eigenvalues --- 0.02193 0.02200 0.02216 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02278 0.02312 0.02481 Eigenvalues --- 0.02501 0.02516 0.02745 0.03278 0.04360 Eigenvalues --- 0.04591 0.04931 0.04983 0.05450 0.05535 Eigenvalues --- 0.05651 0.05870 0.05952 0.06228 0.07150 Eigenvalues --- 0.07417 0.08282 0.08732 0.09323 0.12587 Eigenvalues --- 0.14837 0.15222 0.15839 0.15916 0.15987 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16021 Eigenvalues --- 0.16048 0.16057 0.16216 0.16619 0.18456 Eigenvalues --- 0.19187 0.19884 0.21717 0.22023 0.22116 Eigenvalues --- 0.22837 0.22986 0.23324 0.23550 0.23900 Eigenvalues --- 0.24338 0.24631 0.24916 0.24976 0.25006 Eigenvalues --- 0.25075 0.25590 0.25888 0.25980 0.26726 Eigenvalues --- 0.27112 0.27847 0.29200 0.30650 0.30691 Eigenvalues --- 0.31182 0.33103 0.33823 0.34431 0.34500 Eigenvalues --- 0.34618 0.34643 0.34723 0.35012 0.35317 Eigenvalues --- 0.35375 0.35390 0.35438 0.35463 0.35480 Eigenvalues --- 0.35665 0.35949 0.36012 0.36238 0.36841 Eigenvalues --- 0.40443 0.41318 0.41378 0.42493 0.42729 Eigenvalues --- 0.43176 0.43956 0.45409 0.46158 0.46516 Eigenvalues --- 0.46599 0.46940 0.47084 0.47355 0.47762 Eigenvalues --- 0.47952 0.48189 0.49082 0.50377 0.50963 Eigenvalues --- 0.52138 0.52774 0.54128 0.55880 0.59014 Eigenvalues --- 0.65270 0.67533 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.88996374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65729242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 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2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.401806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974800 6.693974 2 9 0 -2.038126 10.787586 2.824716 3 9 0 2.440943 9.512461 0.035167 4 8 0 1.047968 8.396773 4.481103 5 7 0 1.087944 11.138990 5.108309 6 7 0 2.083359 10.848643 5.971074 7 7 0 2.747605 12.428233 4.491602 8 7 0 -0.526356 7.362085 6.472248 9 7 0 3.815191 4.285605 11.925227 10 6 0 3.051654 11.648980 5.561531 11 6 0 1.503440 12.072352 4.231495 12 6 0 -0.148079 10.400038 5.135558 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387571 8.313194 4.362778 15 6 0 -1.368398 7.090118 3.438880 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201036 7.295016 8.054205 18 6 0 -0.886082 7.039123 7.760470 19 6 0 3.019298 4.756715 11.220316 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087275 6.431124 10.051186 22 6 0 0.859984 5.870685 10.893295 23 6 0 2.038728 5.334185 10.354919 24 6 0 2.256664 5.367986 8.970767 25 6 0 1.300294 5.927591 8.137030 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189590 9.340263 2.017449 28 6 0 1.330596 9.824670 0.724674 29 6 0 0.366470 10.621247 0.122430 30 6 0 -0.777356 10.936644 0.850033 31 6 0 -0.915588 10.450051 2.140770 32 1 0 4.011456 11.675344 6.058965 33 1 0 0.873583 12.455469 3.441213 34 1 0 0.878917 7.970455 5.343521 35 1 0 -2.246652 8.942983 4.115819 36 1 0 -2.738713 7.101029 8.971624 37 1 0 -0.983910 6.867237 10.480749 38 1 0 0.701028 5.852566 11.966629 39 1 0 3.171252 4.953703 8.558864 40 1 0 1.460915 5.950235 7.064511 41 1 0 1.965241 8.729726 2.462910 42 1 0 0.512650 10.983697 -0.889367 43 1 0 -1.563614 11.555342 0.430267 44 1 0 -0.969564 11.061135 4.855776 45 1 0 -0.295172 10.072934 6.166294 46 1 0 -0.483387 6.483234 3.642202 47 1 0 -2.259509 6.476103 3.593538 48 1 0 -1.340540 7.402890 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404230 3.887235 5.496633 2.813314 0.000000 6 N 5.880670 5.185551 6.094936 3.050199 1.348895 7 N 7.594303 5.326674 5.334377 4.375104 2.190194 8 N 2.554237 5.227235 7.407091 2.741120 4.327968 9 N 9.347171 12.623643 13.060709 8.942830 10.043761 10 C 7.166389 5.842775 5.956373 3.969752 2.078860 11 C 6.565016 4.021485 5.004111 3.712094 1.346330 12 C 4.052352 3.010393 5.788335 2.423202 1.440328 13 C 4.016547 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901185 2.439844 3.830028 15 C 3.745350 3.807493 5.653680 2.938094 5.021351 16 C 1.737269 4.195222 7.175794 2.927355 4.236826 17 C 1.715935 6.290639 9.527330 4.953479 5.854214 18 C 2.542637 6.303955 8.767372 4.042031 5.266844 19 C 8.187102 11.508043 12.167958 7.909056 9.045452 20 C 3.981205 7.579403 9.442988 4.702160 5.955629 21 C 4.702655 8.660627 10.779943 6.014847 6.926556 22 C 6.077075 9.883164 11.561182 6.894394 7.827712 23 C 6.762002 10.152058 11.140783 6.697968 7.882047 24 C 6.290517 9.251553 9.851679 5.549016 7.041944 25 C 4.973160 7.936326 8.932668 4.418861 6.031328 26 C 5.250952 2.377754 3.626516 2.353828 2.971198 27 C 6.422945 3.628301 2.350528 2.641935 3.577592 28 C 7.600967 4.084810 1.343788 4.028588 4.582856 29 C 7.841915 3.621063 2.353818 4.940723 5.064343 30 C 6.917145 2.347579 3.612445 4.792433 4.653300 31 C 5.584531 1.357131 4.071725 3.680850 3.646240 32 H 7.950021 6.917075 6.590198 4.692647 3.120632 33 H 6.755083 3.411737 4.766452 4.193422 2.135012 34 H 4.103579 4.773861 5.744244 0.976776 3.184122 35 H 2.854103 2.261192 6.240960 3.359508 4.114245 36 H 2.453040 7.201806 10.606796 6.015205 6.773008 37 H 4.428905 8.665758 11.306504 6.516423 7.169629 38 H 6.780368 10.743927 12.600871 7.913689 8.667904 39 H 7.116238 9.698055 9.693763 5.743798 7.382702 40 H 4.909275 7.322507 7.941133 3.581909 5.557789 41 H 6.564034 4.515820 2.594784 2.241729 3.684065 42 H 8.880975 4.509914 2.595691 5.985038 6.027204 43 H 7.355696 2.558905 4.512865 5.762481 5.393346 44 H 4.124464 2.311247 6.104771 3.362980 2.074409 45 H 3.460567 3.835983 6.737298 2.730093 2.041768 46 H 4.225129 4.648972 5.544243 2.590451 5.127828 47 H 3.521553 4.385087 6.631420 3.926341 5.936538 48 H 4.645037 3.482841 4.929884 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348829 0.000000 9 N 9.029100 11.077044 7.618972 0.000000 10 C 1.321310 1.358097 5.657653 9.762116 0.000000 11 C 2.204519 1.319944 5.597112 11.187991 2.084516 12 C 2.424593 3.593499 3.340508 9.959588 3.461156 13 C 3.273223 4.333058 2.940468 9.943086 4.231076 14 C 4.589387 5.835222 2.469041 10.024013 5.680775 15 C 5.696766 6.822402 3.159797 10.332132 6.695202 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943378 7.970639 2.304699 7.761208 7.263689 18 C 5.150919 7.275416 1.375945 6.857771 6.449177 19 C 8.095809 10.207919 6.473313 1.162879 8.917748 20 C 5.511325 7.742278 2.454619 5.390908 6.720182 21 C 6.393234 8.655105 3.724014 4.831616 7.565442 22 C 7.106685 9.356614 4.867430 3.508648 8.162097 23 C 7.044809 9.230737 5.076137 2.592529 7.992448 24 C 6.250263 8.375620 4.238423 3.511323 7.190674 25 C 5.433351 7.592245 2.857608 4.834383 6.514196 26 C 3.988640 4.244572 4.400542 11.270059 4.569797 27 C 4.324950 4.252576 5.167484 11.428360 4.621469 28 C 5.398137 4.793349 6.522822 12.739970 5.448424 29 C 6.099677 5.293833 7.193015 13.832572 6.152257 30 C 5.866557 5.283106 6.667066 13.710861 6.112851 31 C 4.880962 4.781066 5.333735 12.494649 5.373830 32 H 2.099694 2.149602 6.274292 9.437149 1.081367 33 H 3.231972 2.148492 6.090120 12.139943 3.144864 34 H 3.182526 4.908110 1.902349 8.094360 4.277834 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804432 8.862809 3.348067 7.720365 8.114243 37 H 6.752548 8.984362 4.064765 5.637615 7.959244 38 H 7.925801 10.163853 5.828666 3.486415 8.952606 39 H 6.529203 8.520017 4.881248 3.491906 7.336556 40 H 5.057415 7.088010 2.508654 5.651563 6.104514 41 H 4.100119 4.290295 4.914600 10.616401 4.393608 42 H 7.039248 6.003043 8.269762 14.831891 6.964425 43 H 6.670861 5.986902 7.427304 14.625824 6.902126 44 H 3.257205 3.977301 4.061081 10.898569 4.124785 45 H 2.509431 4.196488 2.737837 9.140763 3.748454 46 H 5.573924 6.819369 2.963678 9.587275 6.547158 47 H 6.605474 7.829786 3.475018 10.541219 7.670731 48 H 6.033847 6.809996 4.161057 11.277621 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152565 4.730147 4.783375 3.914722 4.694304 18 C 6.595216 4.327882 4.230244 3.663204 4.348720 19 C 10.230347 8.882773 8.860129 8.893530 9.232951 20 C 7.284064 5.294502 5.230216 4.917837 5.467512 21 C 8.259700 6.318179 6.466212 6.131146 6.767432 22 C 9.124379 7.394780 7.527891 7.325641 7.875341 23 C 9.120622 7.595177 7.562613 7.517963 7.907174 24 C 8.244790 6.768542 6.539476 6.571778 6.834368 25 C 7.283719 5.577580 5.289797 5.211593 5.526843 26 C 3.187778 2.501882 1.520215 2.534913 3.003670 27 C 3.530555 3.554587 2.528351 3.632795 3.691466 28 C 4.168902 4.687582 3.803897 4.786313 4.704175 29 C 4.503646 5.044318 4.345678 5.136567 5.145627 30 C 4.233928 4.364591 3.844057 4.426536 4.674101 31 C 3.585344 3.091978 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156851 6.582598 7.538698 33 H 1.080761 2.852962 3.508399 4.808382 5.814935 34 H 4.295602 2.645911 1.921543 2.493250 3.074585 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073335 5.684210 5.842366 4.953422 5.699924 37 H 8.504900 6.461453 6.755463 6.299469 7.055879 38 H 9.958008 8.250092 8.488245 8.260478 8.862086 39 H 8.496052 7.238753 6.887875 7.048134 7.168467 40 H 6.745970 5.109840 4.582099 4.582228 4.738095 41 H 3.809764 3.794616 2.720035 3.876125 3.841091 42 H 5.328232 6.089083 5.429933 6.190917 6.118171 43 H 4.911563 5.047597 4.693957 5.099721 5.387772 44 H 2.743727 1.090947 2.192591 2.822934 4.235048 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217205 6.712438 27 C 4.871200 7.219543 6.525792 10.442678 7.322248 28 C 6.131965 8.520188 7.885136 11.776858 8.707320 29 C 6.577222 8.976021 8.528784 12.829393 9.503758 30 C 5.863391 8.196853 7.934521 12.654994 9.048682 31 C 4.511669 6.824613 6.573913 11.416460 7.715001 32 H 6.717556 7.858963 6.955253 8.688576 7.011042 33 H 5.681826 7.573853 7.147672 11.152998 7.986328 34 H 2.438420 4.158141 3.134365 7.031790 3.726184 35 H 2.120690 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674090 6.856976 42 H 7.645507 10.047782 9.609151 13.845686 10.576903 43 H 6.507026 8.756776 8.636386 13.551738 9.826342 44 H 3.372592 5.092162 4.961934 9.806330 6.069309 45 H 2.548817 3.861781 3.477726 8.049288 4.410262 46 H 2.756492 4.803653 4.175082 8.525109 5.056943 47 H 2.704896 4.535592 4.423417 9.433443 5.598568 48 H 3.435119 5.728405 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973708 9.007536 8.961580 7.862380 6.660565 27 C 8.639121 9.535579 9.288870 8.078754 7.007700 28 C 10.025485 10.920455 10.649297 9.419006 8.374435 29 C 10.786251 11.782314 11.638440 10.462440 9.334679 30 C 10.268259 11.367142 11.386866 10.303472 9.083367 31 C 8.911373 10.036431 10.117920 9.085121 7.830575 32 H 7.761396 8.185144 7.909309 7.165238 6.686210 33 H 8.994873 9.944501 9.993477 9.095125 8.052699 34 H 5.046303 5.933749 5.780068 4.672038 3.486336 35 H 6.797127 8.063770 8.385361 7.525356 6.151711 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970346 8.591793 7.330649 6.363156 42 H 11.865139 12.848916 12.675955 11.480419 10.375954 43 H 10.999967 12.151713 12.254729 11.216864 9.963320 44 H 7.014822 8.169434 8.490485 7.730048 6.501704 45 H 5.329014 6.429449 6.741469 6.042637 4.859339 46 H 6.421425 7.399879 7.262365 6.094691 4.867621 47 H 6.813358 7.961421 8.092903 7.109031 5.797963 48 H 7.821815 8.914310 8.894371 7.769374 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454300 6.250333 7.045530 7.114167 33 H 3.003856 3.439691 3.809140 3.825683 3.427337 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007388 5.058866 4.098642 36 H 7.272075 8.294956 9.591125 10.017102 9.193427 37 H 8.274150 9.081158 10.453916 11.100041 10.457219 38 H 9.982890 10.554095 11.939662 12.772522 12.313090 39 H 8.090896 8.121516 9.406852 10.543305 10.526783 40 H 5.850904 6.085947 7.431135 8.438522 8.276102 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937920 4.012283 45 H 3.452595 4.467017 5.684715 6.104647 5.407506 46 H 3.330280 3.687993 4.792463 5.498564 5.264549 47 H 4.011964 4.752237 5.686136 6.010539 5.442428 48 H 2.666319 3.208602 3.972327 4.292069 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985630 4.160225 0.000000 34 H 4.430154 4.904168 4.871772 0.000000 35 H 2.818475 7.099685 4.746421 3.496033 0.000000 36 H 7.823062 8.658678 8.503185 5.196757 5.216681 37 H 9.077251 8.223366 9.177892 5.574794 6.812898 38 H 10.968037 8.931079 10.784750 6.955764 8.937266 39 H 9.386375 7.220519 9.367291 4.969308 8.062797 40 H 7.080913 6.347696 7.469358 2.716949 5.603337 41 H 3.370826 5.078904 4.003742 3.170885 4.529639 42 H 3.392104 7.810207 4.588061 6.932725 6.068784 43 H 2.137154 7.923260 3.976928 6.554193 4.568835 44 H 2.783450 5.160957 2.709677 3.634155 2.581677 45 H 4.090474 4.596333 3.803752 2.544771 3.047870 46 H 4.263418 7.280272 6.127753 2.638595 3.063296 47 H 4.439473 8.510901 6.752206 3.891689 2.521595 48 H 3.086875 7.768244 5.615345 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743690 10.009844 7.271415 5.399504 42 H 11.085378 12.184600 13.843432 11.519464 9.460397 43 H 9.704460 11.105251 13.066672 11.492375 9.196641 44 H 5.979342 7.016360 8.971304 8.255903 6.075116 45 H 4.761616 5.418983 7.242086 6.629254 4.570260 46 H 5.819872 6.867584 8.431884 6.314224 3.971977 47 H 5.435437 7.015256 8.902934 7.514341 5.115246 48 H 6.733480 8.114480 9.912031 8.024160 5.638470 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933770 4.492468 0.000000 45 H 4.541885 7.159917 6.058753 1.774487 0.000000 46 H 3.526079 6.463851 6.099975 4.760915 4.392313 47 H 4.919924 6.935395 6.024054 4.927446 4.838893 48 H 3.562827 5.198338 4.597862 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695598133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151828716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000012 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3037 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000258 -0.000003266 -0.000002124 2 9 -0.000000250 -0.000001554 -0.000001074 3 9 0.000002596 0.000003069 0.000001470 4 8 0.000000815 0.000000809 0.000000314 5 7 -0.000002009 0.000000788 0.000000919 6 7 -0.000002354 0.000001550 0.000001704 7 7 -0.000002775 0.000002376 0.000002332 8 7 0.000000371 -0.000001006 -0.000000779 9 7 -0.000000277 0.000001668 0.000001209 10 6 -0.000002900 0.000002268 0.000002405 11 6 -0.000002464 0.000001360 0.000001696 12 6 -0.000001504 -0.000000576 0.000000068 13 6 0.000000257 0.000000103 -0.000000213 14 6 0.000000695 -0.000001572 -0.000001074 15 6 0.000002570 -0.000000942 -0.000001291 16 6 0.000000468 -0.000001660 -0.000001353 17 6 -0.000000612 -0.000002809 -0.000001967 18 6 -0.000000101 -0.000001634 -0.000000945 19 6 -0.000000188 0.000001068 0.000000909 20 6 -0.000000148 -0.000000922 -0.000000554 21 6 -0.000001031 -0.000001393 -0.000000823 22 6 -0.000001058 -0.000000745 -0.000000283 23 6 -0.000000259 0.000000428 0.000000346 24 6 0.000000714 0.000000899 0.000000537 25 6 0.000000503 0.000000352 -0.000000004 26 6 0.000000634 0.000000344 0.000000095 27 6 0.000001515 0.000001542 0.000000661 28 6 0.000001715 0.000001938 0.000001094 29 6 0.000001513 0.000001232 0.000000423 30 6 0.000000721 0.000000050 -0.000000126 31 6 0.000000187 -0.000000320 -0.000000202 32 1 -0.000003168 0.000003152 0.000002983 33 1 -0.000002266 0.000000945 0.000001195 34 1 0.000000546 0.000000519 0.000000285 35 1 0.000000480 -0.000001953 -0.000001514 36 1 -0.000000925 -0.000003510 -0.000002286 37 1 -0.000001632 -0.000002346 -0.000001194 38 1 -0.000001702 -0.000001139 -0.000000363 39 1 0.000001257 0.000001831 0.000000947 40 1 0.000001327 0.000000631 0.000000113 41 1 0.000001673 0.000002114 0.000001047 42 1 0.000001762 0.000001592 0.000000654 43 1 0.000000452 -0.000000558 -0.000000537 44 1 -0.000001908 -0.000000992 -0.000000286 45 1 -0.000001823 -0.000000674 -0.000000006 46 1 0.000002946 -0.000000331 -0.000000981 47 1 0.000002987 -0.000001906 -0.000002103 48 1 0.000002906 -0.000000818 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001492 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 0.000000041 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 DE= -5.91D-12 DEPred=-1.40D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00324 0.00356 0.00400 0.00857 Eigenvalues --- 0.01015 0.01166 0.01440 0.01628 0.01652 Eigenvalues --- 0.01818 0.01891 0.02044 0.02066 0.02122 Eigenvalues --- 0.02126 0.02146 0.02171 0.02184 0.02189 Eigenvalues --- 0.02192 0.02200 0.02216 0.02218 0.02223 Eigenvalues --- 0.02238 0.02242 0.02270 0.02314 0.02481 Eigenvalues --- 0.02491 0.02516 0.02739 0.03279 0.04325 Eigenvalues --- 0.04630 0.04914 0.04973 0.05453 0.05533 Eigenvalues --- 0.05647 0.05895 0.05929 0.06224 0.07048 Eigenvalues --- 0.07410 0.08282 0.08769 0.09338 0.12601 Eigenvalues --- 0.14840 0.15329 0.15840 0.15916 0.15988 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16021 Eigenvalues --- 0.16046 0.16060 0.16230 0.16643 0.18456 Eigenvalues --- 0.19174 0.19922 0.21691 0.22025 0.22151 Eigenvalues --- 0.22786 0.22987 0.23313 0.23549 0.23899 Eigenvalues --- 0.24431 0.24644 0.24914 0.24980 0.25007 Eigenvalues --- 0.25070 0.25580 0.25889 0.25996 0.26775 Eigenvalues --- 0.27219 0.27823 0.29222 0.30682 0.30706 Eigenvalues --- 0.31204 0.33139 0.33815 0.34430 0.34497 Eigenvalues --- 0.34620 0.34648 0.34724 0.35011 0.35311 Eigenvalues --- 0.35373 0.35389 0.35438 0.35464 0.35487 Eigenvalues --- 0.35665 0.35955 0.36016 0.36234 0.36864 Eigenvalues --- 0.40663 0.41308 0.41418 0.42507 0.42748 Eigenvalues --- 0.43149 0.43950 0.45408 0.46153 0.46512 Eigenvalues --- 0.46632 0.46945 0.47082 0.47363 0.47737 Eigenvalues --- 0.47936 0.48230 0.49014 0.50286 0.50983 Eigenvalues --- 0.52236 0.52769 0.54105 0.55897 0.59022 Eigenvalues --- 0.65299 0.67436 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.58558691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62032563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 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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=-8.252974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974782 6.693969 2 9 0 -2.038124 10.787593 2.824721 3 9 0 2.440935 9.512459 0.035161 4 8 0 1.047964 8.396764 4.481095 5 7 0 1.087956 11.138979 5.108307 6 7 0 2.083374 10.848620 5.971066 7 7 0 2.747623 12.428213 4.491598 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815200 4.285638 11.925237 10 6 0 3.051673 11.648952 5.561521 11 6 0 1.503453 12.072344 4.231497 12 6 0 -0.148071 10.400034 5.135558 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368413 7.090124 3.438878 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201044 7.294999 8.054200 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019304 4.756740 11.220325 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087294 6.431095 10.051185 22 6 0 0.859968 5.870664 10.893296 23 6 0 2.038731 5.334202 10.354925 24 6 0 2.256684 5.368032 8.970776 25 6 0 1.300310 5.927629 8.137037 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017444 28 6 0 1.330590 9.824671 0.724671 29 6 0 0.366466 10.621253 0.122431 30 6 0 -0.777357 10.936652 0.850037 31 6 0 -0.915589 10.450056 2.140773 32 1 0 4.011477 11.675306 6.058950 33 1 0 0.873594 12.455470 3.441221 34 1 0 0.878916 7.970451 5.343518 35 1 0 -2.246655 8.942991 4.115825 36 1 0 -2.738724 7.101005 8.971616 37 1 0 -0.983945 6.867178 10.480745 38 1 0 0.700998 5.852522 11.966628 39 1 0 3.171286 4.953777 8.558877 40 1 0 1.460945 5.950294 7.064521 41 1 0 1.965234 8.729719 2.462902 42 1 0 0.512646 10.983705 -0.889365 43 1 0 -1.563614 11.555355 0.430274 44 1 0 -0.969552 11.061136 4.855778 45 1 0 -0.295164 10.072930 6.166294 46 1 0 -0.483404 6.483234 3.642194 47 1 0 -2.259526 6.476112 3.593538 48 1 0 -1.340558 7.402899 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878594 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790770 0.000000 5 N 5.404248 3.887238 5.496629 2.813315 0.000000 6 N 5.880688 5.185553 6.094928 3.050195 1.348895 7 N 7.594321 5.326677 5.334370 4.375104 2.190194 8 N 2.554237 5.227234 7.407094 2.741120 4.327960 9 N 9.347172 12.623637 13.060711 8.942830 10.043738 10 C 7.166407 5.842777 5.956363 3.969748 2.078860 11 C 6.565033 4.021489 5.004110 3.712096 1.346330 12 C 4.052370 3.010394 5.788332 2.423203 1.440328 13 C 4.016554 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901188 2.439843 3.830028 15 C 3.745339 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927355 4.236828 17 C 1.715935 6.290644 9.527334 4.953485 5.854228 18 C 2.542637 6.303957 8.767377 4.042036 5.266846 19 C 8.187103 11.508038 12.167961 7.909057 9.045432 20 C 3.981206 7.579402 9.442993 4.702163 5.955623 21 C 4.702655 8.660635 10.779958 6.014862 6.926574 22 C 6.077075 9.883169 11.561195 6.894406 7.827721 23 C 6.762003 10.152054 11.140787 6.697969 7.882031 24 C 6.290519 9.251541 9.851673 5.549005 7.041905 25 C 4.973162 7.936315 8.932661 4.418848 6.031291 26 C 5.250958 2.377754 3.626516 2.353828 2.971198 27 C 6.422949 3.628301 2.350528 2.641934 3.577590 28 C 7.600971 4.084809 1.343788 4.028587 4.582853 29 C 7.841919 3.621063 2.353818 4.940723 5.064341 30 C 6.917151 2.347579 3.612445 4.792433 4.653299 31 C 5.584537 1.357130 4.071725 3.680850 3.646240 32 H 7.950039 6.917077 6.590185 4.692641 3.120632 33 H 6.755100 3.411743 4.766457 4.193428 2.135012 34 H 4.103584 4.773861 5.744245 0.976776 3.184115 35 H 2.854103 2.261193 6.240963 3.359508 4.114245 36 H 2.453039 7.201811 10.606800 6.015212 6.773025 37 H 4.428904 8.665775 11.306527 6.516448 7.169669 38 H 6.780367 10.743937 12.600890 7.913706 8.667925 39 H 7.116240 9.698036 9.693747 5.743776 7.382643 40 H 4.909279 7.322489 7.941115 3.581879 5.557728 41 H 6.564037 4.515821 2.594784 2.241728 3.684062 42 H 8.880979 4.509914 2.595691 5.985037 6.027202 43 H 7.355703 2.558905 4.512865 5.762481 5.393347 44 H 4.124485 2.311247 6.104766 3.362980 2.074409 45 H 3.460587 3.835983 6.737297 2.730096 2.041769 46 H 4.225119 4.648970 5.544245 2.590451 5.127828 47 H 3.521535 4.385085 6.631425 3.926340 5.936539 48 H 4.645027 3.482837 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383809 6.348822 0.000000 9 N 9.029070 11.077014 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762082 0.000000 11 C 2.204519 1.319944 5.597106 11.187966 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273220 4.333058 2.940467 9.943083 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680772 15 C 5.696763 6.822402 3.159805 10.332147 6.695199 16 C 4.677201 6.377216 1.303263 8.881318 5.934403 17 C 5.943392 7.970654 2.304699 7.761209 7.263704 18 C 5.150920 7.275418 1.375945 6.857772 6.449178 19 C 8.095782 10.207892 6.473313 1.162879 8.917718 20 C 5.511317 7.742272 2.454619 5.390909 6.720174 21 C 6.393254 8.655124 3.724017 4.831616 7.565463 22 C 7.106695 9.356624 4.867432 3.508648 8.162108 23 C 7.044787 9.230716 5.076138 2.592529 7.992424 24 C 6.250212 8.375572 4.238422 3.511323 7.190618 25 C 5.433303 7.592202 2.857606 4.834383 6.514146 26 C 3.988637 4.244573 4.400542 11.270057 4.569794 27 C 4.324943 4.252573 5.167486 11.428361 4.621462 28 C 5.398131 4.793344 6.522824 12.739970 5.448417 29 C 6.099672 5.293830 7.193017 13.832571 6.152252 30 C 5.866555 5.283106 6.667066 13.710858 6.112849 31 C 4.880961 4.781068 5.333735 12.494645 5.373829 32 H 2.099694 2.149602 6.274281 9.437110 1.081367 33 H 3.231972 2.148492 6.090117 12.139923 3.144864 34 H 3.182514 4.908103 1.902350 8.094359 4.277823 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804451 8.862827 3.348067 7.720369 8.114263 37 H 6.752595 8.984408 4.064770 5.637614 7.959293 38 H 7.925826 10.163880 5.828669 3.486415 8.952635 39 H 6.529127 8.519943 4.881245 3.491907 7.336472 40 H 5.057338 7.087941 2.508650 5.651563 6.104435 41 H 4.100111 4.290291 4.914602 10.616403 4.393599 42 H 7.039243 6.003040 8.269765 14.831891 6.964419 43 H 6.670860 5.986902 7.427305 14.625820 6.902125 44 H 3.257206 3.977300 4.061077 10.898554 4.124785 45 H 2.509433 4.196489 2.737830 9.140748 3.748455 46 H 5.573920 6.819369 2.963689 9.587295 6.547154 47 H 6.605471 7.829787 3.475027 10.541237 7.670728 48 H 6.033844 6.809996 4.161065 11.277637 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952259 2.506223 1.501652 2.481447 17 C 7.152579 4.730160 4.783381 3.914721 4.694299 18 C 6.595219 4.327885 4.230247 3.663205 4.348723 19 C 10.230326 8.882760 8.860126 8.893532 9.232965 20 C 7.284060 5.294498 5.230217 4.917839 5.467519 21 C 8.259717 6.318193 6.466223 6.131150 6.767435 22 C 9.124388 7.394787 7.527900 7.325644 7.875347 23 C 9.120606 7.595166 7.562611 7.517965 7.907186 24 C 8.244751 6.768515 6.539464 6.571778 6.834385 25 C 7.283682 5.577553 5.289784 5.211592 5.526859 26 C 3.187782 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632797 3.691468 28 C 4.168902 4.687580 3.803897 4.786315 4.704178 29 C 4.503646 5.044316 4.345678 5.136569 5.145630 30 C 4.233930 4.364590 3.844057 4.426538 4.674102 31 C 3.585347 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508403 4.808387 5.814941 34 H 4.295598 2.645907 1.921542 2.493253 3.074592 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073351 5.684225 5.842373 4.953421 5.699917 37 H 8.504940 6.461485 6.755484 6.299476 7.055878 38 H 9.958030 8.250109 8.488258 8.260483 8.862089 39 H 8.495991 7.238712 6.887854 7.048132 7.168488 40 H 6.745912 5.109796 4.582074 4.582225 4.738118 41 H 3.809765 3.794614 2.720035 3.876127 3.841094 42 H 5.328233 6.089081 5.429933 6.190919 6.118174 43 H 4.911566 5.047596 4.693958 5.099723 5.387773 44 H 2.743724 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217953 5.720225 10.217203 6.712440 27 C 4.871202 7.219548 6.525796 10.442679 7.322251 28 C 6.131966 8.520192 7.885140 11.776860 8.707323 29 C 6.577225 8.976026 8.528788 12.829393 9.503761 30 C 5.863393 8.196858 7.934524 12.654992 9.048683 31 C 4.511670 6.824617 6.573915 11.416457 7.715002 32 H 6.717554 7.858978 6.955253 8.688542 7.011033 33 H 5.681830 7.573865 7.147674 11.152980 7.986324 34 H 2.438422 4.158147 3.134370 7.031790 3.726187 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679262 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674093 6.856981 42 H 7.645509 10.047787 9.609155 13.845686 10.576906 43 H 6.507029 8.756780 8.636389 13.551734 9.826343 44 H 3.372596 5.092177 4.961938 9.806317 6.069307 45 H 2.548819 3.861796 3.477729 8.049273 4.410258 46 H 2.756492 4.803649 4.175088 8.525128 5.056954 47 H 2.704895 4.535581 4.423419 9.433460 5.598575 48 H 3.435119 5.728400 5.400114 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961579 7.862370 6.660554 27 C 8.639135 9.535590 9.288872 8.078745 7.007691 28 C 10.025498 10.920466 10.649299 9.418998 8.374427 29 C 10.786263 11.782324 11.638441 10.462431 9.334671 30 C 10.268269 11.367150 11.386865 10.303462 9.083358 31 C 8.911383 10.036438 10.117918 9.085110 7.830565 32 H 7.761418 8.185156 7.909281 7.165176 6.686155 33 H 8.994888 9.944509 9.993463 9.095091 8.052669 34 H 5.046316 5.933760 5.780068 4.672027 3.486323 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190151 8.970359 8.591796 7.330642 6.363147 42 H 11.865151 12.848926 12.675957 11.480411 10.375946 43 H 10.999977 12.151720 12.254727 11.216854 9.963311 44 H 7.014835 8.169441 8.490475 7.730022 6.501680 45 H 5.329029 6.429457 6.741457 6.042608 4.859309 46 H 6.421431 7.399889 7.262382 6.094714 4.867643 47 H 6.813356 7.961424 8.092918 7.109056 5.797987 48 H 7.821820 8.914318 8.894384 7.769390 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250322 7.045523 7.114163 33 H 3.003864 3.439698 3.809146 3.825689 3.427343 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272080 8.294960 9.591130 10.017107 9.193431 37 H 8.274171 9.081180 10.453938 11.100062 10.457239 38 H 9.982904 10.554112 11.939679 12.772537 12.313103 39 H 8.090877 8.121497 9.406835 10.543288 10.526765 40 H 5.850882 6.085926 7.431116 8.438504 8.276084 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452595 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687994 4.792464 5.498564 5.264549 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208606 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985637 4.160225 0.000000 34 H 4.430154 4.904155 4.871771 0.000000 35 H 2.818477 7.099682 4.746425 3.496034 0.000000 36 H 7.823067 8.658699 8.503199 5.196764 5.216680 37 H 9.077270 8.223419 9.177928 5.574816 6.812903 38 H 10.968049 8.931111 10.784770 6.955779 8.937268 39 H 9.386357 7.220423 9.367240 4.969288 8.062792 40 H 7.080894 6.347610 7.469310 2.716918 5.603333 41 H 3.370826 5.078893 4.003748 3.170886 4.529640 42 H 3.392104 7.810199 4.588066 6.932725 6.068787 43 H 2.137154 7.923258 3.976933 6.554193 4.568838 44 H 2.783448 5.160958 2.709673 3.634152 2.581677 45 H 4.090473 4.596335 3.803750 2.544768 3.047868 46 H 4.263417 7.280266 6.127759 2.638604 3.063296 47 H 4.439474 8.510896 6.752212 3.891696 2.521596 48 H 3.086874 7.768240 5.615352 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743713 10.009863 7.271397 5.399482 42 H 11.085382 12.184621 13.843448 11.519448 9.460380 43 H 9.704465 11.105269 13.066684 11.492358 9.196624 44 H 5.979359 7.016392 8.971320 8.255866 6.075078 45 H 4.761633 5.419018 7.242103 6.629212 4.570214 46 H 5.819866 6.867586 8.431892 6.314251 3.972007 47 H 5.435424 7.015245 8.902932 7.514374 5.115282 48 H 6.733472 8.114481 9.912036 8.024180 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760915 4.392315 47 H 4.919927 6.935399 6.024056 4.927446 4.838893 48 H 3.562831 5.198341 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695485462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151716223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 -0.000009 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2025 59. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000249 -0.000003233 -0.000002224 2 9 -0.000000390 -0.000001531 -0.000000958 3 9 0.000002490 0.000003099 0.000001547 4 8 0.000000690 0.000000874 0.000000415 5 7 -0.000002178 0.000000833 0.000001086 6 7 -0.000002335 0.000001400 0.000001582 7 7 -0.000002967 0.000002467 0.000002404 8 7 0.000000449 -0.000001058 -0.000000673 9 7 -0.000000268 0.000001635 0.000001227 10 6 -0.000002840 0.000002333 0.000002448 11 6 -0.000002323 0.000001214 0.000001415 12 6 -0.000001519 -0.000000373 0.000000126 13 6 0.000000364 -0.000000011 -0.000000087 14 6 0.000000878 -0.000001358 -0.000001125 15 6 0.000002562 -0.000001047 -0.000001390 16 6 0.000000214 -0.000001663 -0.000001326 17 6 -0.000000451 -0.000002847 -0.000001865 18 6 -0.000000144 -0.000001587 -0.000001138 19 6 -0.000000248 0.000001116 0.000000834 20 6 -0.000000141 -0.000000916 -0.000000655 21 6 -0.000000990 -0.000001395 -0.000000734 22 6 -0.000000981 -0.000000761 -0.000000265 23 6 -0.000000253 0.000000437 0.000000333 24 6 0.000000555 0.000000942 0.000000478 25 6 0.000000644 0.000000226 0.000000056 26 6 0.000000672 0.000000338 0.000000066 27 6 0.000001422 0.000001532 0.000000712 28 6 0.000001807 0.000001951 0.000000896 29 6 0.000001455 0.000001225 0.000000501 30 6 0.000000766 0.000000030 -0.000000163 31 6 0.000000394 -0.000000372 -0.000000363 32 1 -0.000003170 0.000003153 0.000003009 33 1 -0.000002219 0.000000913 0.000001228 34 1 0.000000566 0.000000508 0.000000211 35 1 0.000000445 -0.000001976 -0.000001534 36 1 -0.000000917 -0.000003533 -0.000002245 37 1 -0.000001680 -0.000002272 -0.000001194 38 1 -0.000001684 -0.000001126 -0.000000374 39 1 0.000001229 0.000001824 0.000000985 40 1 0.000001278 0.000000639 0.000000146 41 1 0.000001685 0.000002128 0.000001078 42 1 0.000001779 0.000001576 0.000000674 43 1 0.000000441 -0.000000565 -0.000000507 44 1 -0.000001878 -0.000001027 -0.000000232 45 1 -0.000001812 -0.000000717 -0.000000053 46 1 0.000002949 -0.000000313 -0.000000970 47 1 0.000002979 -0.000001905 -0.000002080 48 1 0.000002919 -0.000000809 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000026 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 80 DE= 4.64D-11 DEPred=-8.25D-12 R=-5.62D+00 Trust test=-5.62D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00265 0.00320 0.00347 0.00400 0.00850 Eigenvalues --- 0.01021 0.01167 0.01447 0.01620 0.01649 Eigenvalues --- 0.01815 0.01889 0.02039 0.02065 0.02124 Eigenvalues --- 0.02126 0.02147 0.02170 0.02179 0.02190 Eigenvalues --- 0.02193 0.02200 0.02216 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02277 0.02312 0.02481 Eigenvalues --- 0.02502 0.02517 0.02760 0.03279 0.04356 Eigenvalues --- 0.04600 0.04929 0.04983 0.05451 0.05536 Eigenvalues --- 0.05651 0.05874 0.05967 0.06228 0.07139 Eigenvalues --- 0.07412 0.08282 0.08733 0.09324 0.12594 Eigenvalues --- 0.14847 0.15239 0.15845 0.15917 0.15988 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16021 Eigenvalues --- 0.16049 0.16057 0.16218 0.16629 0.18478 Eigenvalues --- 0.19185 0.19887 0.21720 0.22021 0.22119 Eigenvalues --- 0.22819 0.22986 0.23318 0.23549 0.23902 Eigenvalues --- 0.24337 0.24638 0.24915 0.24979 0.25007 Eigenvalues --- 0.25079 0.25596 0.25891 0.25974 0.26739 Eigenvalues --- 0.27165 0.27830 0.29196 0.30631 0.30694 Eigenvalues --- 0.31192 0.33127 0.33814 0.34430 0.34498 Eigenvalues --- 0.34622 0.34640 0.34725 0.35013 0.35313 Eigenvalues --- 0.35373 0.35389 0.35438 0.35465 0.35486 Eigenvalues --- 0.35665 0.35950 0.36018 0.36226 0.36853 Eigenvalues --- 0.40513 0.41300 0.41410 0.42499 0.42737 Eigenvalues --- 0.43156 0.43956 0.45409 0.46188 0.46517 Eigenvalues --- 0.46616 0.46948 0.47087 0.47359 0.47732 Eigenvalues --- 0.47932 0.48189 0.49057 0.50419 0.50999 Eigenvalues --- 0.52152 0.52770 0.54135 0.55885 0.59022 Eigenvalues --- 0.65330 0.67480 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.64639759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65338782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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=-7.002243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974800 6.693974 2 9 0 -2.038126 10.787585 2.824716 3 9 0 2.440943 9.512463 0.035166 4 8 0 1.047968 8.396773 4.481102 5 7 0 1.087944 11.138990 5.108308 6 7 0 2.083360 10.848643 5.971073 7 7 0 2.747605 12.428233 4.491600 8 7 0 -0.526356 7.362085 6.472248 9 7 0 3.815191 4.285605 11.925228 10 6 0 3.051655 11.648980 5.561529 11 6 0 1.503439 12.072352 4.231494 12 6 0 -0.148078 10.400038 5.135558 13 6 0 -0.088706 9.166192 4.191895 14 6 0 -1.387571 8.313194 4.362778 15 6 0 -1.368398 7.090118 3.438881 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201036 7.295017 8.054206 18 6 0 -0.886083 7.039123 7.760471 19 6 0 3.019297 4.756715 11.220317 20 6 0 0.115069 6.461040 8.663560 21 6 0 -0.087276 6.431122 10.051186 22 6 0 0.859983 5.870684 10.893295 23 6 0 2.038727 5.334185 10.354920 24 6 0 2.256665 5.367987 8.970767 25 6 0 1.300295 5.927592 8.137031 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189590 9.340263 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366470 10.621248 0.122430 30 6 0 -0.777357 10.936644 0.850034 31 6 0 -0.915588 10.450051 2.140770 32 1 0 4.011457 11.675344 6.058963 33 1 0 0.873582 12.455469 3.441213 34 1 0 0.878918 7.970454 5.343521 35 1 0 -2.246652 8.942983 4.115819 36 1 0 -2.738713 7.101030 8.971624 37 1 0 -0.983912 6.867234 10.480750 38 1 0 0.701026 5.852564 11.966630 39 1 0 3.171253 4.953705 8.558865 40 1 0 1.460916 5.950237 7.064512 41 1 0 1.965241 8.729727 2.462909 42 1 0 0.512650 10.983698 -0.889366 43 1 0 -1.563615 11.555343 0.430267 44 1 0 -0.969564 11.061134 4.855776 45 1 0 -0.295171 10.072933 6.166294 46 1 0 -0.483387 6.483233 3.642202 47 1 0 -2.259509 6.476102 3.593539 48 1 0 -1.340540 7.402890 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629169 4.240705 4.790771 0.000000 5 N 5.404230 3.887235 5.496632 2.813315 0.000000 6 N 5.880670 5.185551 6.094935 3.050199 1.348895 7 N 7.594303 5.326673 5.334376 4.375105 2.190194 8 N 2.554237 5.227235 7.407092 2.741120 4.327968 9 N 9.347171 12.623643 13.060710 8.942831 10.043762 10 C 7.166390 5.842775 5.956371 3.969752 2.078860 11 C 6.565015 4.021485 5.004110 3.712094 1.346330 12 C 4.052352 3.010393 5.788335 2.423202 1.440328 13 C 4.016547 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901186 2.439844 3.830028 15 C 3.745350 3.807492 5.653681 2.938094 5.021351 16 C 1.737269 4.195222 7.175795 2.927355 4.236826 17 C 1.715935 6.290639 9.527330 4.953480 5.854215 18 C 2.542637 6.303955 8.767374 4.042032 5.266845 19 C 8.187102 11.508043 12.167959 7.909057 9.045453 20 C 3.981205 7.579402 9.442989 4.702161 5.955629 21 C 4.702655 8.660627 10.779945 6.014848 6.926558 22 C 6.077075 9.883164 11.561183 6.894396 7.827713 23 C 6.762002 10.152058 11.140785 6.697968 7.882048 24 C 6.290517 9.251552 9.851680 5.549017 7.041944 25 C 4.973160 7.936326 8.932669 4.418861 6.031328 26 C 5.250952 2.377754 3.626516 2.353828 2.971198 27 C 6.422945 3.628301 2.350528 2.641935 3.577592 28 C 7.600967 4.084810 1.343788 4.028588 4.582855 29 C 7.841914 3.621063 2.353818 4.940723 5.064342 30 C 6.917145 2.347579 3.612445 4.792433 4.653299 31 C 5.584531 1.357130 4.071725 3.680850 3.646239 32 H 7.950022 6.917074 6.590196 4.692647 3.120632 33 H 6.755083 3.411737 4.766452 4.193423 2.135012 34 H 4.103579 4.773861 5.744244 0.976776 3.184122 35 H 2.854103 2.261191 6.240960 3.359508 4.114245 36 H 2.453040 7.201805 10.606796 6.015205 6.773008 37 H 4.428905 8.665758 11.306506 6.516425 7.169631 38 H 6.780368 10.743927 12.600873 7.913690 8.667905 39 H 7.116238 9.698054 9.693764 5.743797 7.382701 40 H 4.909275 7.322507 7.941134 3.581909 5.557787 41 H 6.564034 4.515820 2.594784 2.241729 3.684065 42 H 8.880975 4.509914 2.595691 5.985038 6.027203 43 H 7.355696 2.558905 4.512865 5.762481 5.393346 44 H 4.124464 2.311247 6.104771 3.362980 2.074409 45 H 3.460568 3.835983 6.737297 2.730093 2.041768 46 H 4.225130 4.648972 5.544244 2.590451 5.127828 47 H 3.521553 4.385086 6.631421 3.926340 5.936538 48 H 4.645037 3.482841 4.929884 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348830 0.000000 9 N 9.029101 11.077045 7.618972 0.000000 10 C 1.321310 1.358097 5.657653 9.762117 0.000000 11 C 2.204519 1.319944 5.597112 11.187992 2.084516 12 C 2.424593 3.593499 3.340508 9.959588 3.461156 13 C 3.273222 4.333058 2.940468 9.943087 4.231075 14 C 4.589387 5.835222 2.469041 10.024013 5.680775 15 C 5.696766 6.822402 3.159797 10.332133 6.695202 16 C 4.677202 6.377215 1.303263 8.881317 5.934403 17 C 5.943379 7.970640 2.304699 7.761208 7.263690 18 C 5.150920 7.275417 1.375945 6.857771 6.449178 19 C 8.095810 10.207920 6.473312 1.162879 8.917749 20 C 5.511326 7.742279 2.454619 5.390908 6.720183 21 C 6.393237 8.655107 3.724014 4.831616 7.565444 22 C 7.106687 9.356616 4.867430 3.508648 8.162099 23 C 7.044810 9.230738 5.076137 2.592529 7.992450 24 C 6.250263 8.375621 4.238423 3.511323 7.190674 25 C 5.433351 7.592246 2.857608 4.834383 6.514196 26 C 3.988639 4.244572 4.400542 11.270060 4.569796 27 C 4.324949 4.252575 5.167485 11.428361 4.621468 28 C 5.398136 4.793348 6.522822 12.739971 5.448423 29 C 6.099676 5.293831 7.193015 13.832573 6.152256 30 C 5.866556 5.283105 6.667066 13.710862 6.112850 31 C 4.880961 4.781066 5.333736 12.494649 5.373829 32 H 2.099694 2.149602 6.274293 9.437151 1.081367 33 H 3.231972 2.148492 6.090120 12.139944 3.144864 34 H 3.182526 4.908110 1.902349 8.094361 4.277834 35 H 5.081585 6.101702 3.318345 10.928127 6.122463 36 H 6.804433 8.862809 3.348067 7.720365 8.114245 37 H 6.752552 8.984366 4.064765 5.637615 7.959247 38 H 7.925803 10.163856 5.828666 3.486415 8.952609 39 H 6.529202 8.520017 4.881248 3.491906 7.336555 40 H 5.057413 7.088009 2.508654 5.651563 6.104513 41 H 4.100118 4.290295 4.914601 10.616402 4.393607 42 H 7.039247 6.003041 8.269763 14.831893 6.964424 43 H 6.670860 5.986900 7.427304 14.625824 6.902125 44 H 3.257205 3.977301 4.061081 10.898569 4.124785 45 H 2.509431 4.196488 2.737837 9.140763 3.748454 46 H 5.573924 6.819370 2.963679 9.587276 6.547158 47 H 6.605474 7.829787 3.475019 10.541219 7.670731 48 H 6.033847 6.809996 4.161058 11.277622 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152566 4.730147 4.783375 3.914722 4.694304 18 C 6.595217 4.327882 4.230244 3.663204 4.348720 19 C 10.230348 8.882773 8.860130 8.893530 9.232952 20 C 7.284065 5.294502 5.230216 4.917837 5.467512 21 C 8.259701 6.318179 6.466213 6.131146 6.767432 22 C 9.124381 7.394781 7.527892 7.325641 7.875341 23 C 9.120623 7.595177 7.562614 7.517963 7.907174 24 C 8.244791 6.768542 6.539476 6.571778 6.834368 25 C 7.283719 5.577579 5.289797 5.211593 5.526843 26 C 3.187778 2.501882 1.520215 2.534913 3.003670 27 C 3.530554 3.554586 2.528351 3.632795 3.691467 28 C 4.168901 4.687581 3.803897 4.786314 4.704176 29 C 4.503645 5.044318 4.345678 5.136567 5.145628 30 C 4.233927 4.364591 3.844057 4.426537 4.674101 31 C 3.585343 3.091978 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156851 6.582598 7.538697 33 H 1.080761 2.852962 3.508399 4.808382 5.814935 34 H 4.295602 2.645911 1.921543 2.493251 3.074585 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073335 5.684211 5.842367 4.953422 5.699924 37 H 8.504902 6.461454 6.755464 6.299469 7.055879 38 H 9.958010 8.250093 8.488246 8.260478 8.862085 39 H 8.496051 7.238752 6.887874 7.048134 7.168468 40 H 6.745969 5.109839 4.582099 4.582228 4.738095 41 H 3.809764 3.794616 2.720035 3.876126 3.841092 42 H 5.328231 6.089083 5.429933 6.190917 6.118172 43 H 4.911563 5.047597 4.693957 5.099722 5.387773 44 H 2.743726 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093166 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720222 10.217205 6.712438 27 C 4.871201 7.219544 6.525793 10.442679 7.322249 28 C 6.131965 8.520188 7.885136 11.776860 8.707320 29 C 6.577223 8.976021 8.528785 12.829394 9.503759 30 C 5.863391 8.196853 7.934521 12.654995 9.048682 31 C 4.511669 6.824612 6.573913 11.416461 7.715001 32 H 6.717556 7.858964 6.955254 8.688578 7.011043 33 H 5.681826 7.573853 7.147672 11.152999 7.986328 34 H 2.438420 4.158141 3.134366 7.031791 3.726185 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824674 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892628 7.118908 6.249187 9.674092 6.856978 42 H 7.645507 10.047783 9.609152 13.845687 10.576904 43 H 6.507026 8.756775 8.636386 13.551738 9.826342 44 H 3.372592 5.092162 4.961934 9.806330 6.069309 45 H 2.548817 3.861781 3.477726 8.049287 4.410262 46 H 2.756492 4.803653 4.175083 8.525110 5.056943 47 H 2.704896 4.535591 4.423417 9.433443 5.598568 48 H 3.435119 5.728405 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973709 9.007537 8.961580 7.862380 6.660565 27 C 8.639122 9.535580 9.288871 8.078755 7.007701 28 C 10.025486 10.920456 10.649298 9.419007 8.374436 29 C 10.786252 11.782315 11.638441 10.462440 9.334680 30 C 10.268259 11.367143 11.386867 10.303472 9.083367 31 C 8.911373 10.036431 10.117920 9.085121 7.830575 32 H 7.761399 8.185147 7.909311 7.165239 6.686210 33 H 8.994874 9.944502 9.993477 9.095125 8.052699 34 H 5.046304 5.933750 5.780068 4.672038 3.486336 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190138 8.970347 8.591794 7.330651 6.363157 42 H 11.865140 12.848917 12.675956 11.480420 10.375954 43 H 10.999968 12.151713 12.254729 11.216864 9.963320 44 H 7.014822 8.169434 8.490485 7.730047 6.501703 45 H 5.329014 6.429450 6.741468 6.042636 4.859338 46 H 6.421425 7.399880 7.262365 6.094692 4.867622 47 H 6.813357 7.961420 8.092903 7.109032 5.797964 48 H 7.821815 8.914310 8.894371 7.769374 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454298 6.250331 7.045528 7.114165 33 H 3.003857 3.439691 3.809139 3.825683 3.427337 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272075 8.294956 9.591125 10.017102 9.193426 37 H 8.274151 9.081159 10.453917 11.100042 10.457220 38 H 9.982891 10.554097 11.939663 12.772523 12.313090 39 H 8.090896 8.121516 9.406853 10.543305 10.526783 40 H 5.850904 6.085947 7.431135 8.438522 8.276102 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937920 4.012283 45 H 3.452595 4.467017 5.684715 6.104646 5.407506 46 H 3.330280 3.687993 4.792464 5.498564 5.264550 47 H 4.011964 4.752237 5.686137 6.010540 5.442428 48 H 2.666319 3.208602 3.972328 4.292070 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985629 4.160225 0.000000 34 H 4.430154 4.904168 4.871772 0.000000 35 H 2.818475 7.099684 4.746421 3.496033 0.000000 36 H 7.823062 8.658680 8.503185 5.196757 5.216681 37 H 9.077252 8.223370 9.177894 5.574795 6.812898 38 H 10.968037 8.931083 10.784752 6.955766 8.937266 39 H 9.386375 7.220518 9.367290 4.969307 8.062796 40 H 7.080913 6.347695 7.469358 2.716949 5.603336 41 H 3.370826 5.078903 4.003742 3.170886 4.529639 42 H 3.392104 7.810205 4.588060 6.932725 6.068784 43 H 2.137154 7.923259 3.976927 6.554193 4.568835 44 H 2.783450 5.160957 2.709676 3.634155 2.581677 45 H 4.090474 4.596333 3.803752 2.544770 3.047870 46 H 4.263418 7.280272 6.127753 2.638596 3.063296 47 H 4.439473 8.510901 6.752206 3.891690 2.521595 48 H 3.086876 7.768244 5.615345 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194096 8.743691 10.009845 7.271415 5.399505 42 H 11.085378 12.184601 13.843434 11.519465 9.460397 43 H 9.704460 11.105251 13.066673 11.492375 9.196641 44 H 5.979341 7.016361 8.971305 8.255902 6.075115 45 H 4.761616 5.418985 7.242087 6.629252 4.570259 46 H 5.819872 6.867584 8.431885 6.314224 3.971978 47 H 5.435437 7.015255 8.902933 7.514342 5.115247 48 H 6.733479 8.114480 9.912031 8.024160 5.638470 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933769 4.492468 0.000000 45 H 4.541885 7.159917 6.058753 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392313 47 H 4.919924 6.935396 6.024055 4.927446 4.838893 48 H 3.562827 5.198339 4.597862 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695441538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151672119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 0.000009 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2555 2507. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3334 925. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 -0.000000258 -0.000003287 -0.000002151 2 9 -0.000000275 -0.000001540 -0.000001053 3 9 0.000002565 0.000003074 0.000001497 4 8 0.000000787 0.000000808 0.000000342 5 7 -0.000001992 0.000000688 0.000000976 6 7 -0.000002431 0.000001620 0.000001637 7 7 -0.000002699 0.000002377 0.000002318 8 7 0.000000358 -0.000000958 -0.000000885 9 7 -0.000000291 0.000001670 0.000001201 10 6 -0.000002870 0.000002258 0.000002422 11 6 -0.000002539 0.000001362 0.000001736 12 6 -0.000001472 -0.000000497 0.000000078 13 6 0.000000208 0.000000058 -0.000000148 14 6 0.000000734 -0.000001505 -0.000001081 15 6 0.000002576 -0.000000978 -0.000001301 16 6 0.000000494 -0.000001678 -0.000001327 17 6 -0.000000653 -0.000002788 -0.000001936 18 6 -0.000000117 -0.000001624 -0.000001015 19 6 -0.000000375 0.000001183 0.000000731 20 6 -0.000000151 -0.000000929 -0.000000524 21 6 -0.000000984 -0.000001430 -0.000000697 22 6 -0.000000899 -0.000000822 -0.000000351 23 6 -0.000000212 0.000000406 0.000000414 24 6 0.000000691 0.000000888 0.000000723 25 6 0.000000621 0.000000289 -0.000000007 26 6 0.000000642 0.000000327 0.000000113 27 6 0.000001522 0.000001529 0.000000658 28 6 0.000001727 0.000001958 0.000001016 29 6 0.000001506 0.000001220 0.000000455 30 6 0.000000746 0.000000043 -0.000000148 31 6 0.000000186 -0.000000308 -0.000000257 32 1 -0.000003164 0.000003152 0.000002980 33 1 -0.000002267 0.000000961 0.000001183 34 1 0.000000562 0.000000523 0.000000255 35 1 0.000000478 -0.000001967 -0.000001514 36 1 -0.000000939 -0.000003521 -0.000002247 37 1 -0.000001662 -0.000002336 -0.000001204 38 1 -0.000001715 -0.000001136 -0.000000414 39 1 0.000001222 0.000001865 0.000000947 40 1 0.000001315 0.000000652 0.000000093 41 1 0.000001686 0.000002106 0.000001060 42 1 0.000001766 0.000001587 0.000000667 43 1 0.000000455 -0.000000562 -0.000000522 44 1 -0.000001892 -0.000001010 -0.000000279 45 1 -0.000001823 -0.000000686 -0.000000041 46 1 0.000002941 -0.000000327 -0.000000980 47 1 0.000002983 -0.000001905 -0.000002096 48 1 0.000002908 -0.000000810 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000047 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 81 DE= -5.05D-11 DEPred=-7.00D-12 R= 7.21D+00 Trust test= 7.21D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00261 0.00326 0.00372 0.00404 0.00858 Eigenvalues --- 0.01012 0.01161 0.01440 0.01632 0.01653 Eigenvalues --- 0.01819 0.01892 0.02044 0.02065 0.02122 Eigenvalues --- 0.02126 0.02144 0.02171 0.02185 0.02189 Eigenvalues --- 0.02192 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02238 0.02242 0.02270 0.02315 0.02481 Eigenvalues --- 0.02490 0.02515 0.02756 0.03280 0.04312 Eigenvalues --- 0.04633 0.04909 0.04968 0.05451 0.05531 Eigenvalues --- 0.05645 0.05893 0.05919 0.06227 0.07023 Eigenvalues --- 0.07410 0.08281 0.08789 0.09326 0.12597 Eigenvalues --- 0.14839 0.15359 0.15843 0.15916 0.15987 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16022 Eigenvalues --- 0.16044 0.16056 0.16231 0.16660 0.18439 Eigenvalues --- 0.19168 0.19935 0.21681 0.22027 0.22148 Eigenvalues --- 0.22777 0.22987 0.23313 0.23549 0.23904 Eigenvalues --- 0.24471 0.24647 0.24913 0.24980 0.25005 Eigenvalues --- 0.25069 0.25576 0.25891 0.26016 0.26790 Eigenvalues --- 0.27212 0.27856 0.29226 0.30681 0.30701 Eigenvalues --- 0.31192 0.33143 0.33798 0.34431 0.34495 Eigenvalues --- 0.34619 0.34650 0.34722 0.35012 0.35311 Eigenvalues --- 0.35372 0.35389 0.35437 0.35467 0.35487 Eigenvalues --- 0.35665 0.35962 0.36019 0.36219 0.36856 Eigenvalues --- 0.40544 0.41225 0.41409 0.42532 0.42808 Eigenvalues --- 0.43168 0.43917 0.45407 0.46299 0.46505 Eigenvalues --- 0.46642 0.46950 0.47091 0.47368 0.47744 Eigenvalues --- 0.47947 0.48211 0.48973 0.50296 0.50999 Eigenvalues --- 0.52183 0.52788 0.54098 0.55898 0.59023 Eigenvalues --- 0.65325 0.67458 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.04857374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60720554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 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0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-1.435461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996093 7.974775 6.693966 2 9 0 -2.038123 10.787598 2.824723 3 9 0 2.440931 9.512455 0.035158 4 8 0 1.047962 8.396761 4.481094 5 7 0 1.087960 11.138976 5.108307 6 7 0 2.083378 10.848614 5.971065 7 7 0 2.747630 12.428206 4.491598 8 7 0 -0.526358 7.362093 6.472251 9 7 0 3.815203 4.285648 11.925240 10 6 0 3.051679 11.648944 5.561520 11 6 0 1.503459 12.072341 4.231498 12 6 0 -0.148068 10.400034 5.135558 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387578 8.313199 4.362780 15 6 0 -1.368418 7.090127 3.438878 16 6 0 -1.515887 7.867164 5.790908 17 6 0 -2.201047 7.294991 8.054198 18 6 0 -0.886088 7.039117 7.760470 19 6 0 3.019306 4.756748 11.220327 20 6 0 0.115066 6.461042 8.663561 21 6 0 -0.087300 6.431085 10.051184 22 6 0 0.859963 5.870656 10.893295 23 6 0 2.038733 5.334207 10.354926 24 6 0 2.256691 5.368048 8.970779 25 6 0 1.300317 5.927643 8.137039 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189582 9.340258 2.017443 28 6 0 1.330588 9.824668 0.724670 29 6 0 0.366465 10.621252 0.122430 30 6 0 -0.777358 10.936654 0.850038 31 6 0 -0.915589 10.450058 2.140774 32 1 0 4.011484 11.675295 6.058948 33 1 0 0.873600 12.455469 3.441223 34 1 0 0.878915 7.970450 5.343517 35 1 0 -2.246655 8.942995 4.115828 36 1 0 -2.738728 7.100994 8.971612 37 1 0 -0.983957 6.867157 10.480744 38 1 0 0.700988 5.852506 11.966626 39 1 0 3.171298 4.953804 8.558881 40 1 0 1.460956 5.950316 7.064524 41 1 0 1.965231 8.729715 2.462900 42 1 0 0.512644 10.983704 -0.889365 43 1 0 -1.563613 11.555358 0.430275 44 1 0 -0.969548 11.061138 4.855778 45 1 0 -0.295162 10.072929 6.166294 46 1 0 -0.483410 6.483236 3.642192 47 1 0 -2.259532 6.476117 3.593538 48 1 0 -1.340564 7.402903 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878599 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629175 4.240705 4.790770 0.000000 5 N 5.404255 3.887238 5.496630 2.813314 0.000000 6 N 5.880695 5.185553 6.094929 3.050194 1.348895 7 N 7.594329 5.326677 5.334372 4.375103 2.190194 8 N 2.554237 5.227234 7.407094 2.741119 4.327957 9 N 9.347172 12.623635 13.060711 8.942829 10.043730 10 C 7.166415 5.842778 5.956364 3.969747 2.078860 11 C 6.565041 4.021490 5.004112 3.712096 1.346330 12 C 4.052377 3.010394 5.788333 2.423203 1.440328 13 C 4.016557 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830028 15 C 3.745334 3.807490 5.653682 2.938095 5.021351 16 C 1.737269 4.195225 7.175796 2.927355 4.236828 17 C 1.715935 6.290647 9.527334 4.953486 5.854234 18 C 2.542637 6.303958 8.767377 4.042036 5.266847 19 C 8.187103 11.508036 12.167960 7.909055 9.045424 20 C 3.981206 7.579402 9.442993 4.702163 5.955621 21 C 4.702655 8.660638 10.779961 6.014866 6.926579 22 C 6.077075 9.883171 11.561198 6.894409 7.827723 23 C 6.762003 10.152053 11.140787 6.697968 7.882025 24 C 6.290519 9.251537 9.851668 5.549000 7.041890 25 C 4.973162 7.936312 8.932657 4.418842 6.031277 26 C 5.250960 2.377754 3.626516 2.353828 2.971198 27 C 6.422950 3.628301 2.350528 2.641934 3.577591 28 C 7.600972 4.084809 1.343788 4.028587 4.582854 29 C 7.841921 3.621063 2.353818 4.940723 5.064342 30 C 6.917154 2.347579 3.612445 4.792433 4.653300 31 C 5.584540 1.357130 4.071725 3.680850 3.646241 32 H 7.950046 6.917077 6.590186 4.692640 3.120632 33 H 6.755108 3.411743 4.766459 4.193428 2.135012 34 H 4.103586 4.773861 5.744245 0.976776 3.184113 35 H 2.854103 2.261193 6.240963 3.359508 4.114245 36 H 2.453039 7.201815 10.606801 6.015213 6.773032 37 H 4.428904 8.665782 11.306534 6.516455 7.169682 38 H 6.780367 10.743940 12.600895 7.913711 8.667932 39 H 7.116241 9.698030 9.693740 5.743767 7.382622 40 H 4.909280 7.322483 7.941106 3.581867 5.557706 41 H 6.564038 4.515821 2.594784 2.241728 3.684063 42 H 8.880981 4.509914 2.595691 5.985037 6.027203 43 H 7.355706 2.558905 4.512865 5.762481 5.393348 44 H 4.124495 2.311247 6.104766 3.362981 2.074409 45 H 3.460595 3.835982 6.737297 2.730096 2.041769 46 H 4.225115 4.648970 5.544243 2.590451 5.127828 47 H 3.521527 4.385085 6.631424 3.926341 5.936538 48 H 4.645023 3.482837 4.929888 3.325336 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383805 6.348818 0.000000 9 N 9.029061 11.077003 7.618973 0.000000 10 C 1.321310 1.358097 5.657639 9.762071 0.000000 11 C 2.204519 1.319944 5.597103 11.187958 2.084516 12 C 2.424593 3.593499 3.340499 9.959568 3.461156 13 C 3.273220 4.333058 2.940465 9.943081 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696762 6.822402 3.159808 10.332152 6.695198 16 C 4.677201 6.377216 1.303263 8.881318 5.934403 17 C 5.943398 7.970659 2.304699 7.761209 7.263709 18 C 5.150919 7.275418 1.375945 6.857772 6.449178 19 C 8.095773 10.207883 6.473313 1.162879 8.917708 20 C 5.511314 7.742268 2.454619 5.390909 6.720170 21 C 6.393260 8.655131 3.724018 4.831616 7.565469 22 C 7.106698 9.356627 4.867432 3.508647 8.162111 23 C 7.044779 9.230708 5.076138 2.592529 7.992415 24 C 6.250194 8.375554 4.238422 3.511323 7.190598 25 C 5.433285 7.592186 2.857605 4.834383 6.514128 26 C 3.988636 4.244573 4.400542 11.270055 4.569794 27 C 4.324944 4.252573 5.167486 11.428359 4.621463 28 C 5.398131 4.793346 6.522823 12.739969 5.448418 29 C 6.099673 5.293832 7.193016 13.832569 6.152253 30 C 5.866556 5.283107 6.667066 13.710856 6.112850 31 C 4.880961 4.781068 5.333735 12.494643 5.373829 32 H 2.099694 2.149602 6.274276 9.437096 1.081367 33 H 3.231972 2.148492 6.090114 12.139915 3.144864 34 H 3.182511 4.908100 1.902350 8.094358 4.277820 35 H 5.081583 6.101703 3.318344 10.928125 6.122461 36 H 6.804458 8.862835 3.348067 7.720369 8.114271 37 H 6.752610 8.984424 4.064772 5.637614 7.959309 38 H 7.925835 10.163888 5.828670 3.486415 8.952644 39 H 6.529100 8.519916 4.881244 3.491907 7.336442 40 H 5.057311 7.087915 2.508649 5.651562 6.104407 41 H 4.100111 4.290291 4.914601 10.616402 4.393599 42 H 7.039244 6.003042 8.269764 14.831890 6.964421 43 H 6.670861 5.986904 7.427304 14.625818 6.902126 44 H 3.257206 3.977300 4.061076 10.898550 4.124785 45 H 2.509434 4.196489 2.737827 9.140743 3.748456 46 H 5.573920 6.819368 2.963693 9.587301 6.547153 47 H 6.605471 7.829786 3.475030 10.541243 7.670727 48 H 6.033844 6.809997 4.161067 11.277642 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805031 3.914520 2.552396 1.532929 0.000000 16 C 5.406636 2.952260 2.506223 1.501652 2.481447 17 C 7.152584 4.730165 4.783383 3.914721 4.694296 18 C 6.595219 4.327886 4.230247 3.663205 4.348724 19 C 10.230318 8.882755 8.860125 8.893532 9.232970 20 C 7.284057 5.294497 5.230217 4.917839 5.467521 21 C 8.259723 6.318198 6.466227 6.131151 6.767436 22 C 9.124391 7.394790 7.527902 7.325646 7.875349 23 C 9.120599 7.595163 7.562610 7.517966 7.907190 24 C 8.244736 6.768505 6.539459 6.571778 6.834391 25 C 7.283669 5.577543 5.289778 5.211592 5.526865 26 C 3.187782 2.501881 1.520215 2.534914 3.003670 27 C 3.530557 3.554585 2.528351 3.632796 3.691468 28 C 4.168904 4.687580 3.803897 4.786315 4.704177 29 C 4.503648 5.044317 4.345678 5.136569 5.145628 30 C 4.233932 4.364590 3.844057 4.426538 4.674101 31 C 3.585348 3.091978 2.557174 3.118694 3.630326 32 H 3.128483 4.447562 5.156848 6.582593 7.538692 33 H 1.080761 2.852962 3.508404 4.808387 5.814942 34 H 4.295596 2.645906 1.921542 2.493253 3.074594 35 H 4.885646 2.750796 2.170792 1.093454 2.159325 36 H 8.073358 5.684232 5.842375 4.953421 5.699914 37 H 8.504954 6.461496 6.755491 6.299478 7.055877 38 H 9.958038 8.250115 8.488262 8.260484 8.862090 39 H 8.495969 7.238698 6.887846 7.048131 7.168496 40 H 6.745890 5.109781 4.582064 4.582224 4.738125 41 H 3.809766 3.794615 2.720035 3.876126 3.841093 42 H 5.328235 6.089082 5.429933 6.190919 6.118172 43 H 4.911567 5.047596 4.693958 5.099723 5.387772 44 H 2.743724 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960958 4.205224 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033515 2.501027 3.717701 1.402621 22 C 5.972024 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942131 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217955 5.720225 10.217202 6.712439 27 C 4.871202 7.219549 6.525796 10.442678 7.322251 28 C 6.131966 8.520193 7.885140 11.776859 8.707323 29 C 6.577225 8.976027 8.528788 12.829391 9.503761 30 C 5.863394 8.196860 7.934525 12.654990 9.048683 31 C 4.511671 6.824620 6.573916 11.416456 7.715002 32 H 6.717554 7.858983 6.955252 8.688529 7.011028 33 H 5.681831 7.573870 7.147675 11.152973 7.986322 34 H 2.438422 4.158149 3.134371 7.031789 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940846 37 H 4.824679 2.748177 2.727460 4.585512 2.162159 38 H 6.863883 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882003 4.631239 2.673055 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892628 7.118912 6.249191 9.674092 6.856981 42 H 7.645509 10.047788 9.609156 13.845685 10.576907 43 H 6.507029 8.756782 8.636390 13.551733 9.826343 44 H 3.372598 5.092184 4.961940 9.806312 6.069306 45 H 2.548820 3.861802 3.477730 8.049269 4.410256 46 H 2.756492 4.803647 4.175089 8.525134 5.056957 47 H 2.704894 4.535577 4.423419 9.433465 5.598578 48 H 3.435119 5.728398 5.400115 10.195737 6.506968 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973723 9.007547 8.961578 7.862365 6.660550 27 C 8.639138 9.535593 9.288871 8.078741 7.007686 28 C 10.025502 10.920469 10.649298 9.418994 8.374422 29 C 10.786267 11.782327 11.638440 10.462427 9.334667 30 C 10.268272 11.367153 11.386864 10.303458 9.083354 31 C 8.911386 10.036440 10.117917 9.085106 7.830561 32 H 7.761425 8.185159 7.909271 7.165153 6.686135 33 H 8.994894 9.944512 9.993457 9.095079 8.052657 34 H 5.046320 5.933762 5.780067 4.672022 3.486318 35 H 6.797129 8.063771 8.385359 7.525352 6.151707 36 H 2.940123 4.261123 5.278184 5.287467 4.288024 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190155 8.970362 8.591796 7.330637 6.363142 42 H 11.865155 12.848929 12.675956 11.480407 10.375942 43 H 10.999980 12.151722 12.254726 11.216850 9.963307 44 H 7.014841 8.169444 8.490472 7.730014 6.501671 45 H 5.329034 6.429460 6.741453 6.042598 4.859299 46 H 6.421433 7.399892 7.262388 6.094722 4.867650 47 H 6.813355 7.961425 8.092923 7.109065 5.797995 48 H 7.821821 8.914320 8.894388 7.769396 6.492930 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250323 7.045524 7.114164 33 H 3.003865 3.439699 3.809148 3.825692 3.427346 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058870 4.098645 36 H 7.272082 8.294962 9.591131 10.017108 9.193434 37 H 8.274178 9.081187 10.453945 11.100069 10.457245 38 H 9.982909 10.554117 11.939684 12.772542 12.313107 39 H 8.090870 8.121490 9.406827 10.543280 10.526758 40 H 5.850874 6.085916 7.431107 8.438496 8.276077 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330278 3.687992 4.792462 5.498562 5.264548 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972330 4.292071 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985638 4.160225 0.000000 34 H 4.430154 4.904151 4.871770 0.000000 35 H 2.818478 7.099682 4.746426 3.496034 0.000000 36 H 7.823070 8.658707 8.503206 5.196765 5.216679 37 H 9.077277 8.223436 9.177941 5.574823 6.812904 38 H 10.968053 8.931121 10.784777 6.955784 8.937268 39 H 9.386350 7.220389 9.367220 4.969280 8.062791 40 H 7.080887 6.347579 7.469291 2.716906 5.603331 41 H 3.370826 5.078892 4.003750 3.170886 4.529641 42 H 3.392104 7.810200 4.588069 6.932725 6.068788 43 H 2.137154 7.923259 3.976935 6.554193 4.568838 44 H 2.783448 5.160958 2.709672 3.634151 2.581677 45 H 4.090473 4.596336 3.803750 2.544767 3.047866 46 H 4.263416 7.280265 6.127759 2.638607 3.063296 47 H 4.439473 8.510895 6.752212 3.891698 2.521595 48 H 3.086873 7.768239 5.615353 3.736400 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326237 0.000000 38 H 4.728687 2.465036 0.000000 39 H 6.301522 4.961917 4.303815 0.000000 40 H 4.753776 4.299855 4.961625 2.480204 0.000000 41 H 8.194101 8.743720 10.009868 7.271388 5.399472 42 H 11.085384 12.184628 13.843453 11.519440 9.460372 43 H 9.704467 11.105276 13.066688 11.492351 9.196617 44 H 5.979366 7.016403 8.971326 8.255853 6.075064 45 H 4.761640 5.419030 7.242109 6.629198 4.570198 46 H 5.819863 6.867586 8.431894 6.314261 3.972017 47 H 5.435419 7.015241 8.902931 7.514385 5.115294 48 H 6.733469 8.114481 9.912038 8.024187 5.638496 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492465 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526080 6.463850 6.099973 4.760915 4.392315 47 H 4.919926 6.935398 6.024055 4.927447 4.838893 48 H 3.562831 5.198339 4.597860 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695673069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151903881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 -0.000013 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3087. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2562 2529. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000147 -0.000003236 -0.000002258 2 9 -0.000000323 -0.000001567 -0.000001005 3 9 0.000002527 0.000003093 0.000001508 4 8 0.000000696 0.000000899 0.000000365 5 7 -0.000002234 0.000000985 0.000000980 6 7 -0.000002195 0.000001361 0.000001705 7 7 -0.000003116 0.000002478 0.000002439 8 7 0.000000449 -0.000001100 -0.000000639 9 7 -0.000000286 0.000001639 0.000001204 10 6 -0.000002862 0.000002285 0.000002405 11 6 -0.000002157 0.000001227 0.000001377 12 6 -0.000001607 -0.000000552 0.000000089 13 6 0.000000507 0.000000120 -0.000000140 14 6 0.000000755 -0.000001558 -0.000001041 15 6 0.000002584 -0.000000960 -0.000001343 16 6 0.000000071 -0.000001547 -0.000001397 17 6 -0.000000500 -0.000002823 -0.000001899 18 6 -0.000000076 -0.000001625 -0.000001055 19 6 -0.000000110 0.000001055 0.000000973 20 6 -0.000000078 -0.000000938 -0.000000707 21 6 -0.000001053 -0.000001348 -0.000000815 22 6 -0.000001000 -0.000000756 -0.000000222 23 6 -0.000000274 0.000000437 0.000000264 24 6 0.000000541 0.000000958 0.000000394 25 6 0.000000581 0.000000246 0.000000070 26 6 0.000000648 0.000000347 0.000000020 27 6 0.000001421 0.000001542 0.000000705 28 6 0.000001798 0.000001917 0.000001009 29 6 0.000001460 0.000001243 0.000000450 30 6 0.000000741 0.000000029 -0.000000120 31 6 0.000000354 -0.000000368 -0.000000257 32 1 -0.000003185 0.000003161 0.000003001 33 1 -0.000002210 0.000000887 0.000001249 34 1 0.000000549 0.000000509 0.000000251 35 1 0.000000467 -0.000001957 -0.000001542 36 1 -0.000000914 -0.000003545 -0.000002232 37 1 -0.000001688 -0.000002258 -0.000001185 38 1 -0.000001688 -0.000001121 -0.000000326 39 1 0.000001234 0.000001810 0.000000989 40 1 0.000001280 0.000000628 0.000000161 41 1 0.000001666 0.000002139 0.000001074 42 1 0.000001776 0.000001585 0.000000658 43 1 0.000000439 -0.000000561 -0.000000527 44 1 -0.000001886 -0.000001004 -0.000000235 45 1 -0.000001800 -0.000000698 -0.000000004 46 1 0.000002940 -0.000000315 -0.000000985 47 1 0.000002988 -0.000001916 -0.000002098 48 1 0.000002918 -0.000000829 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000047 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 82 DE= -3.41D-11 DEPred=-1.44D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00268 0.00321 0.00350 0.00399 0.00851 Eigenvalues --- 0.01022 0.01165 0.01450 0.01620 0.01650 Eigenvalues --- 0.01815 0.01889 0.02038 0.02065 0.02124 Eigenvalues --- 0.02125 0.02147 0.02170 0.02178 0.02190 Eigenvalues --- 0.02193 0.02200 0.02216 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02281 0.02313 0.02482 Eigenvalues --- 0.02500 0.02519 0.02793 0.03280 0.04365 Eigenvalues --- 0.04594 0.04931 0.04985 0.05450 0.05535 Eigenvalues --- 0.05651 0.05865 0.05980 0.06235 0.07154 Eigenvalues --- 0.07413 0.08281 0.08734 0.09319 0.12586 Eigenvalues --- 0.14824 0.15228 0.15851 0.15915 0.15987 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16022 Eigenvalues --- 0.16048 0.16055 0.16217 0.16634 0.18478 Eigenvalues --- 0.19187 0.19885 0.21724 0.22021 0.22106 Eigenvalues --- 0.22820 0.22988 0.23321 0.23549 0.23907 Eigenvalues --- 0.24321 0.24635 0.24915 0.24979 0.25009 Eigenvalues --- 0.25082 0.25608 0.25895 0.25994 0.26704 Eigenvalues --- 0.27137 0.27907 0.29200 0.30630 0.30701 Eigenvalues --- 0.31191 0.33121 0.33826 0.34430 0.34499 Eigenvalues --- 0.34622 0.34637 0.34728 0.35014 0.35314 Eigenvalues --- 0.35374 0.35390 0.35437 0.35468 0.35487 Eigenvalues --- 0.35666 0.35952 0.36018 0.36234 0.36843 Eigenvalues --- 0.40418 0.41233 0.41384 0.42517 0.42731 Eigenvalues --- 0.43128 0.44005 0.45410 0.46287 0.46527 Eigenvalues --- 0.46610 0.46955 0.47088 0.47371 0.47727 Eigenvalues --- 0.47940 0.48190 0.49064 0.50381 0.51003 Eigenvalues --- 0.52181 0.52777 0.54151 0.55887 0.59024 Eigenvalues --- 0.65360 0.67548 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.29341797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67964982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.538967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974801 6.693974 2 9 0 -2.038125 10.787585 2.824717 3 9 0 2.440943 9.512462 0.035166 4 8 0 1.047969 8.396774 4.481103 5 7 0 1.087943 11.138991 5.108308 6 7 0 2.083360 10.848645 5.971072 7 7 0 2.747602 12.428236 4.491600 8 7 0 -0.526356 7.362085 6.472248 9 7 0 3.815189 4.285602 11.925227 10 6 0 3.051654 11.648984 5.561528 11 6 0 1.503438 12.072354 4.231494 12 6 0 -0.148078 10.400038 5.135558 13 6 0 -0.088705 9.166193 4.191895 14 6 0 -1.387570 8.313194 4.362778 15 6 0 -1.368396 7.090117 3.438881 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201035 7.295018 8.054206 18 6 0 -0.886082 7.039123 7.760471 19 6 0 3.019296 4.756712 11.220317 20 6 0 0.115069 6.461039 8.663560 21 6 0 -0.087275 6.431124 10.051187 22 6 0 0.859984 5.870685 10.893296 23 6 0 2.038727 5.334184 10.354919 24 6 0 2.256663 5.367983 8.970767 25 6 0 1.300293 5.927589 8.137030 26 6 0 0.048406 9.649377 2.757048 27 6 0 1.189590 9.340263 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366470 10.621247 0.122430 30 6 0 -0.777356 10.936644 0.850034 31 6 0 -0.915588 10.450051 2.140771 32 1 0 4.011455 11.675349 6.058962 33 1 0 0.873580 12.455469 3.441212 34 1 0 0.878918 7.970454 5.343521 35 1 0 -2.246651 8.942983 4.115818 36 1 0 -2.738712 7.101031 8.971625 37 1 0 -0.983909 6.867239 10.480750 38 1 0 0.701028 5.852567 11.966630 39 1 0 3.171250 4.953699 8.558865 40 1 0 1.460914 5.950232 7.064511 41 1 0 1.965241 8.729727 2.462910 42 1 0 0.512650 10.983697 -0.889366 43 1 0 -1.563615 11.555342 0.430268 44 1 0 -0.969565 11.061133 4.855778 45 1 0 -0.295169 10.072933 6.166295 46 1 0 -0.483385 6.483233 3.642203 47 1 0 -2.259507 6.476102 3.593539 48 1 0 -1.340538 7.402890 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240704 4.790772 0.000000 5 N 5.404229 3.887233 5.496633 2.813315 0.000000 6 N 5.880670 5.185549 6.094935 3.050200 1.348895 7 N 7.594302 5.326671 5.334377 4.375106 2.190194 8 N 2.554237 5.227235 7.407092 2.741120 4.327969 9 N 9.347170 12.623643 13.060711 8.942831 10.043764 10 C 7.166390 5.842773 5.956373 3.969753 2.078860 11 C 6.565014 4.021482 5.004111 3.712094 1.346330 12 C 4.052351 3.010392 5.788335 2.423202 1.440328 13 C 4.016546 2.880682 4.878260 1.402738 2.473105 14 C 2.852418 2.985208 5.901185 2.439844 3.830028 15 C 3.745351 3.807493 5.653680 2.938094 5.021351 16 C 1.737269 4.195221 7.175795 2.927355 4.236827 17 C 1.715935 6.290638 9.527330 4.953479 5.854214 18 C 2.542637 6.303954 8.767373 4.042032 5.266845 19 C 8.187102 11.508043 12.167960 7.909057 9.045455 20 C 3.981205 7.579402 9.442989 4.702161 5.955630 21 C 4.702655 8.660626 10.779944 6.014847 6.926557 22 C 6.077075 9.883163 11.561183 6.894395 7.827713 23 C 6.762002 10.152057 11.140785 6.697968 7.882050 24 C 6.290517 9.251553 9.851681 5.549018 7.041948 25 C 4.973160 7.936326 8.932670 4.418862 6.031332 26 C 5.250952 2.377754 3.626516 2.353828 2.971197 27 C 6.422945 3.628301 2.350528 2.641935 3.577592 28 C 7.600967 4.084810 1.343788 4.028589 4.582855 29 C 7.841914 3.621063 2.353818 4.940724 5.064342 30 C 6.917144 2.347579 3.612445 4.792433 4.653298 31 C 5.584530 1.357131 4.071725 3.680850 3.646238 32 H 7.950022 6.917072 6.590198 4.692648 3.120632 33 H 6.755081 3.411734 4.766453 4.193423 2.135012 34 H 4.103578 4.773861 5.744245 0.976776 3.184124 35 H 2.854103 2.261191 6.240959 3.359508 4.114244 36 H 2.453040 7.201804 10.606796 6.015205 6.773008 37 H 4.428905 8.665756 11.306504 6.516423 7.169628 38 H 6.780368 10.743926 12.600872 7.913689 8.667904 39 H 7.116238 9.698055 9.693766 5.743799 7.382706 40 H 4.909275 7.322508 7.941135 3.581911 5.557793 41 H 6.564034 4.515820 2.594784 2.241729 3.684066 42 H 8.880974 4.509914 2.595691 5.985038 6.027203 43 H 7.355695 2.558905 4.512865 5.762481 5.393345 44 H 4.124461 2.311246 6.104772 3.362980 2.074409 45 H 3.460567 3.835983 6.737298 2.730092 2.041768 46 H 4.225130 4.648973 5.544243 2.590451 5.127828 47 H 3.521554 4.385087 6.631420 3.926340 5.936538 48 H 4.645038 3.482842 4.929883 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383822 6.348831 0.000000 9 N 9.029105 11.077050 7.618972 0.000000 10 C 1.321310 1.358097 5.657656 9.762123 0.000000 11 C 2.204519 1.319944 5.597113 11.187995 2.084516 12 C 2.424593 3.593499 3.340508 9.959589 3.461156 13 C 3.273223 4.333058 2.940468 9.943087 4.231076 14 C 4.589388 5.835222 2.469041 10.024013 5.680775 15 C 5.696766 6.822402 3.159797 10.332131 6.695202 16 C 4.677204 6.377215 1.303263 8.881317 5.934405 17 C 5.943379 7.970640 2.304699 7.761207 7.263691 18 C 5.150921 7.275418 1.375945 6.857771 6.449180 19 C 8.095813 10.207925 6.473312 1.162879 8.917754 20 C 5.511329 7.742281 2.454619 5.390908 6.720186 21 C 6.393237 8.655107 3.724014 4.831616 7.565445 22 C 7.106688 9.356617 4.867430 3.508647 8.162101 23 C 7.044813 9.230742 5.076137 2.592529 7.992454 24 C 6.250269 8.375627 4.238423 3.511323 7.190681 25 C 5.433356 7.592251 2.857608 4.834383 6.514202 26 C 3.988639 4.244571 4.400542 11.270060 4.569796 27 C 4.324949 4.252576 5.167485 11.428362 4.621469 28 C 5.398136 4.793348 6.522822 12.739971 5.448423 29 C 6.099675 5.293831 7.193015 13.832573 6.152255 30 C 5.866556 5.283103 6.667066 13.710862 6.112849 31 C 4.880961 4.781064 5.333735 12.494649 5.373828 32 H 2.099694 2.149602 6.274295 9.437158 1.081367 33 H 3.231972 2.148492 6.090120 12.139947 3.144864 34 H 3.182528 4.908112 1.902349 8.094361 4.277837 35 H 5.081585 6.101702 3.318345 10.928127 6.122463 36 H 6.804433 8.862809 3.348067 7.720365 8.114245 37 H 6.752550 8.984363 4.064765 5.637615 7.959246 38 H 7.925803 10.163856 5.828666 3.486415 8.952610 39 H 6.529209 8.520025 4.881248 3.491906 7.336564 40 H 5.057420 7.088016 2.508654 5.651563 6.104521 41 H 4.100119 4.290296 4.914600 10.616403 4.393608 42 H 7.039246 6.003041 8.269763 14.831893 6.964423 43 H 6.670859 5.986898 7.427304 14.625824 6.902123 44 H 3.257205 3.977301 4.061080 10.898569 4.124784 45 H 2.509431 4.196488 2.737837 9.140763 3.748453 46 H 5.573925 6.819370 2.963677 9.587274 6.547159 47 H 6.605475 7.829786 3.475018 10.541217 7.670731 48 H 6.033847 6.809996 4.161057 11.277620 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805027 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152565 4.730146 4.783375 3.914722 4.694305 18 C 6.595217 4.327882 4.230244 3.663204 4.348720 19 C 10.230351 8.882774 8.860130 8.893530 9.232950 20 C 7.284066 5.294502 5.230216 4.917837 5.467511 21 C 8.259701 6.318178 6.466212 6.131145 6.767432 22 C 9.124381 7.394779 7.527891 7.325640 7.875341 23 C 9.120626 7.595178 7.562614 7.517963 7.907173 24 C 8.244795 6.768543 6.539477 6.571778 6.834367 25 C 7.283722 5.577581 5.289798 5.211593 5.526842 26 C 3.187777 2.501882 1.520215 2.534913 3.003670 27 C 3.530554 3.554587 2.528351 3.632795 3.691466 28 C 4.168901 4.687582 3.803897 4.786313 4.704175 29 C 4.503644 5.044318 4.345678 5.136567 5.145627 30 C 4.233926 4.364591 3.844057 4.426536 4.674101 31 C 3.585341 3.091978 2.557174 3.118692 3.630327 32 H 3.128483 4.447562 5.156852 6.582598 7.538698 33 H 1.080761 2.852962 3.508398 4.808381 5.814934 34 H 4.295603 2.645911 1.921543 2.493250 3.074584 35 H 4.885643 2.750797 2.170792 1.093454 2.159325 36 H 8.073334 5.684209 5.842366 4.953422 5.699925 37 H 8.504899 6.461451 6.755462 6.299468 7.055878 38 H 9.958009 8.250092 8.488244 8.260477 8.862085 39 H 8.496057 7.238755 6.887876 7.048134 7.168466 40 H 6.745974 5.109842 4.582100 4.582228 4.738094 41 H 3.809765 3.794616 2.720035 3.876125 3.841091 42 H 5.328231 6.089084 5.429933 6.190916 6.118171 43 H 4.911561 5.047597 4.693957 5.099721 5.387773 44 H 2.743727 1.090947 2.192591 2.822933 4.235048 45 H 3.313024 1.091353 2.182443 2.746396 4.181841 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508133 2.174146 1.093166 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720222 10.217205 6.712438 27 C 4.871200 7.219543 6.525792 10.442679 7.322248 28 C 6.131964 8.520188 7.885136 11.776860 8.707320 29 C 6.577222 8.976021 8.528784 12.829394 9.503758 30 C 5.863391 8.196853 7.934521 12.654995 9.048682 31 C 4.511668 6.824612 6.573912 11.416461 7.715001 32 H 6.717558 7.858965 6.955256 8.688584 7.011047 33 H 5.681825 7.573852 7.147672 11.153001 7.986329 34 H 2.438420 4.158141 3.134365 7.031791 3.726185 35 H 2.120690 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940844 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892628 7.118907 6.249187 9.674092 6.856978 42 H 7.645507 10.047782 9.609151 13.845687 10.576904 43 H 6.507026 8.756775 8.636386 13.551738 9.826342 44 H 3.372591 5.092160 4.961933 9.806329 6.069308 45 H 2.548817 3.861780 3.477726 8.049287 4.410261 46 H 2.756492 4.803653 4.175082 8.525108 5.056942 47 H 2.704896 4.535592 4.423416 9.433441 5.598567 48 H 3.435119 5.728405 5.400110 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973708 9.007536 8.961580 7.862381 6.660566 27 C 8.639122 9.535579 9.288871 8.078756 7.007702 28 C 10.025485 10.920455 10.649298 9.419008 8.374436 29 C 10.786251 11.782315 11.638441 10.462441 9.334681 30 C 10.268258 11.367142 11.386867 10.303473 9.083368 31 C 8.911372 10.036430 10.117920 9.085122 7.830576 32 H 7.761400 8.185149 7.909316 7.165247 6.686218 33 H 8.994873 9.944502 9.993479 9.095128 8.052702 34 H 5.046303 5.933749 5.780068 4.672039 3.486337 35 H 6.797127 8.063770 8.385361 7.525356 6.151711 36 H 2.940128 4.261125 5.278179 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190137 8.970347 8.591794 7.330652 6.363158 42 H 11.865139 12.848916 12.675957 11.480420 10.375955 43 H 10.999967 12.151712 12.254729 11.216865 9.963321 44 H 7.014819 8.169432 8.490485 7.730048 6.501704 45 H 5.329012 6.429448 6.741468 6.042637 4.859339 46 H 6.421425 7.399879 7.262364 6.094690 4.867620 47 H 6.813357 7.961420 8.092902 7.109030 5.797962 48 H 7.821815 8.914310 8.894370 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454299 6.250331 7.045528 7.114164 33 H 3.003855 3.439691 3.809139 3.825682 3.427335 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098641 36 H 7.272074 8.294956 9.591125 10.017101 9.193426 37 H 8.274149 9.081157 10.453915 11.100040 10.457218 38 H 9.982890 10.554096 11.939662 12.772522 12.313089 39 H 8.090898 8.121518 9.406855 10.543307 10.526784 40 H 5.850905 6.085949 7.431137 8.438524 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959729 4.887289 4.937921 4.012284 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011964 4.752237 5.686136 6.010539 5.442428 48 H 2.666319 3.208601 3.972327 4.292070 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985627 4.160224 0.000000 34 H 4.430154 4.904171 4.871773 0.000000 35 H 2.818474 7.099685 4.746419 3.496033 0.000000 36 H 7.823061 8.658681 8.503183 5.196757 5.216681 37 H 9.077250 8.223369 9.177891 5.574794 6.812898 38 H 10.968036 8.931084 10.784751 6.955764 8.937266 39 H 9.386376 7.220529 9.367295 4.969309 8.062797 40 H 7.080914 6.347704 7.469362 2.716951 5.603337 41 H 3.370825 5.078905 4.003743 3.170886 4.529638 42 H 3.392104 7.810204 4.588060 6.932725 6.068783 43 H 2.137154 7.923257 3.976924 6.554193 4.568834 44 H 2.783451 5.160956 2.709677 3.634155 2.581676 45 H 4.090474 4.596333 3.803752 2.544770 3.047871 46 H 4.263418 7.280273 6.127753 2.638594 3.063296 47 H 4.439473 8.510902 6.752205 3.891689 2.521595 48 H 3.086876 7.768244 5.615344 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194096 8.743690 10.009844 7.271417 5.399507 42 H 11.085377 12.184599 13.843432 11.519466 9.460399 43 H 9.704459 11.105249 13.066671 11.492377 9.196642 44 H 5.979339 7.016357 8.971302 8.255904 6.075117 45 H 4.761615 5.418981 7.242084 6.629254 4.570261 46 H 5.819872 6.867584 8.431884 6.314222 3.971975 47 H 5.435438 7.015256 8.902933 7.514339 5.115244 48 H 6.733480 8.114480 9.912030 8.024158 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933771 4.492469 0.000000 45 H 4.541885 7.159917 6.058754 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392312 47 H 4.919924 6.935395 6.024054 4.927445 4.838894 48 H 3.562826 5.198338 4.597863 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695569349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151799894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 0.000013 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 959. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1450 572. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 959. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1354 249. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000268 -0.000003276 -0.000002130 2 9 -0.000000261 -0.000001540 -0.000001080 3 9 0.000002593 0.000003068 0.000001477 4 8 0.000000842 0.000000795 0.000000273 5 7 -0.000002046 0.000000692 0.000000893 6 7 -0.000002394 0.000001641 0.000001703 7 7 -0.000002668 0.000002332 0.000002335 8 7 0.000000323 -0.000000961 -0.000000871 9 7 -0.000000327 0.000001697 0.000001162 10 6 -0.000002854 0.000002290 0.000002379 11 6 -0.000002505 0.000001403 0.000001803 12 6 -0.000001489 -0.000000584 0.000000048 13 6 0.000000213 0.000000139 -0.000000179 14 6 0.000000654 -0.000001601 -0.000001062 15 6 0.000002578 -0.000000939 -0.000001268 16 6 0.000000557 -0.000001682 -0.000001332 17 6 -0.000000677 -0.000002777 -0.000001965 18 6 -0.000000081 -0.000001630 -0.000000992 19 6 -0.000000182 0.000001065 0.000000920 20 6 -0.000000132 -0.000000932 -0.000000564 21 6 -0.000001012 -0.000001414 -0.000000749 22 6 -0.000000967 -0.000000787 -0.000000305 23 6 -0.000000290 0.000000447 0.000000326 24 6 0.000000707 0.000000892 0.000000628 25 6 0.000000557 0.000000328 -0.000000005 26 6 0.000000603 0.000000320 0.000000157 27 6 0.000001551 0.000001531 0.000000648 28 6 0.000001690 0.000001971 0.000001051 29 6 0.000001508 0.000001226 0.000000447 30 6 0.000000755 0.000000041 -0.000000150 31 6 0.000000157 -0.000000301 -0.000000235 32 1 -0.000003171 0.000003153 0.000002978 33 1 -0.000002288 0.000000960 0.000001173 34 1 0.000000560 0.000000511 0.000000298 35 1 0.000000478 -0.000001960 -0.000001508 36 1 -0.000000947 -0.000003516 -0.000002251 37 1 -0.000001653 -0.000002338 -0.000001186 38 1 -0.000001707 -0.000001136 -0.000000381 39 1 0.000001243 0.000001840 0.000000945 40 1 0.000001326 0.000000634 0.000000101 41 1 0.000001695 0.000002095 0.000001063 42 1 0.000001759 0.000001585 0.000000676 43 1 0.000000462 -0.000000567 -0.000000530 44 1 -0.000001902 -0.000000989 -0.000000290 45 1 -0.000001823 -0.000000673 -0.000000021 46 1 0.000002941 -0.000000332 -0.000000985 47 1 0.000002987 -0.000001908 -0.000002106 48 1 0.000002905 -0.000000813 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001493 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 0.000000049 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 83 DE= 1.09D-11 DEPred=-1.54D-11 R=-7.09D-01 Trust test=-7.09D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00262 0.00324 0.00358 0.00402 0.00856 Eigenvalues --- 0.01016 0.01163 0.01442 0.01626 0.01653 Eigenvalues --- 0.01818 0.01891 0.02044 0.02066 0.02123 Eigenvalues --- 0.02126 0.02146 0.02171 0.02185 0.02189 Eigenvalues --- 0.02192 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02238 0.02242 0.02273 0.02314 0.02482 Eigenvalues --- 0.02493 0.02516 0.02787 0.03285 0.04322 Eigenvalues --- 0.04627 0.04915 0.04973 0.05450 0.05532 Eigenvalues --- 0.05646 0.05896 0.05936 0.06224 0.07043 Eigenvalues --- 0.07411 0.08282 0.08776 0.09340 0.12599 Eigenvalues --- 0.14844 0.15341 0.15851 0.15914 0.15987 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16023 Eigenvalues --- 0.16043 0.16057 0.16230 0.16669 0.18453 Eigenvalues --- 0.19175 0.19916 0.21711 0.22026 0.22153 Eigenvalues --- 0.22796 0.22989 0.23314 0.23550 0.23910 Eigenvalues --- 0.24499 0.24643 0.24913 0.24981 0.25006 Eigenvalues --- 0.25067 0.25594 0.25895 0.26028 0.26807 Eigenvalues --- 0.27260 0.27853 0.29222 0.30699 0.30713 Eigenvalues --- 0.31192 0.33142 0.33824 0.34430 0.34496 Eigenvalues --- 0.34629 0.34643 0.34726 0.35013 0.35311 Eigenvalues --- 0.35373 0.35390 0.35437 0.35469 0.35490 Eigenvalues --- 0.35665 0.35973 0.36019 0.36234 0.36854 Eigenvalues --- 0.40603 0.41225 0.41417 0.42530 0.42729 Eigenvalues --- 0.43117 0.43971 0.45409 0.46301 0.46518 Eigenvalues --- 0.46631 0.46959 0.47082 0.47378 0.47742 Eigenvalues --- 0.47955 0.48249 0.48996 0.50245 0.51000 Eigenvalues --- 0.52214 0.52765 0.54102 0.55910 0.59015 Eigenvalues --- 0.65353 0.67465 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.65742832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61934239D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 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0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.066515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974781 6.693968 2 9 0 -2.038124 10.787594 2.824721 3 9 0 2.440935 9.512458 0.035161 4 8 0 1.047963 8.396764 4.481095 5 7 0 1.087957 11.138978 5.108308 6 7 0 2.083374 10.848619 5.971068 7 7 0 2.747625 12.428210 4.491600 8 7 0 -0.526358 7.362091 6.472250 9 7 0 3.815201 4.285641 11.925237 10 6 0 3.051673 11.648950 5.561523 11 6 0 1.503455 12.072343 4.231499 12 6 0 -0.148071 10.400034 5.135558 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387577 8.313198 4.362779 15 6 0 -1.368414 7.090124 3.438878 16 6 0 -1.515887 7.867164 5.790907 17 6 0 -2.201044 7.294998 8.054199 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019305 4.756742 11.220325 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087294 6.431094 10.051184 22 6 0 0.859968 5.870664 10.893295 23 6 0 2.038732 5.334203 10.354925 24 6 0 2.256685 5.368035 8.970776 25 6 0 1.300311 5.927631 8.137037 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017444 28 6 0 1.330590 9.824670 0.724671 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777357 10.936652 0.850037 31 6 0 -0.915589 10.450056 2.140772 32 1 0 4.011478 11.675302 6.058952 33 1 0 0.873597 12.455469 3.441222 34 1 0 0.878915 7.970451 5.343517 35 1 0 -2.246655 8.942992 4.115826 36 1 0 -2.738725 7.101003 8.971615 37 1 0 -0.983946 6.867176 10.480745 38 1 0 0.700998 5.852521 11.966627 39 1 0 3.171288 4.953781 8.558877 40 1 0 1.460946 5.950297 7.064521 41 1 0 1.965233 8.729718 2.462902 42 1 0 0.512646 10.983704 -0.889365 43 1 0 -1.563613 11.555355 0.430273 44 1 0 -0.969552 11.061137 4.855777 45 1 0 -0.295165 10.072930 6.166294 46 1 0 -0.483405 6.483235 3.642194 47 1 0 -2.259527 6.476113 3.593538 48 1 0 -1.340559 7.402899 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878596 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790770 0.000000 5 N 5.404249 3.887238 5.496630 2.813314 0.000000 6 N 5.880688 5.185554 6.094930 3.050195 1.348895 7 N 7.594322 5.326679 5.334371 4.375103 2.190194 8 N 2.554237 5.227235 7.407093 2.741120 4.327959 9 N 9.347172 12.623637 13.060710 8.942829 10.043735 10 C 7.166408 5.842779 5.956365 3.969748 2.078860 11 C 6.565035 4.021491 5.004111 3.712096 1.346330 12 C 4.052371 3.010394 5.788333 2.423203 1.440328 13 C 4.016554 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830028 15 C 3.745338 3.807491 5.653683 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927355 4.236827 17 C 1.715935 6.290646 9.527334 4.953485 5.854228 18 C 2.542637 6.303957 8.767376 4.042036 5.266845 19 C 8.187103 11.508038 12.167960 7.909056 9.045429 20 C 3.981206 7.579402 9.442992 4.702163 5.955621 21 C 4.702655 8.660636 10.779957 6.014862 6.926573 22 C 6.077075 9.883169 11.561194 6.894406 7.827719 23 C 6.762003 10.152054 11.140786 6.697968 7.882028 24 C 6.290519 9.251541 9.851671 5.549004 7.041901 25 C 4.973162 7.936315 8.932660 4.418847 6.031288 26 C 5.250958 2.377754 3.626516 2.353828 2.971199 27 C 6.422949 3.628301 2.350528 2.641934 3.577591 28 C 7.600971 4.084809 1.343788 4.028587 4.582854 29 C 7.841920 3.621063 2.353818 4.940723 5.064342 30 C 6.917152 2.347579 3.612445 4.792432 4.653300 31 C 5.584538 1.357130 4.071725 3.680850 3.646241 32 H 7.950039 6.917078 6.590187 4.692640 3.120632 33 H 6.755102 3.411745 4.766457 4.193427 2.135012 34 H 4.103585 4.773861 5.744244 0.976776 3.184114 35 H 2.854103 2.261193 6.240963 3.359508 4.114245 36 H 2.453039 7.201812 10.606800 6.015212 6.773025 37 H 4.428904 8.665776 11.306527 6.516448 7.169669 38 H 6.780367 10.743937 12.600889 7.913707 8.667924 39 H 7.116240 9.698036 9.693745 5.743774 7.382639 40 H 4.909279 7.322489 7.941113 3.581877 5.557724 41 H 6.564037 4.515821 2.594784 2.241728 3.684063 42 H 8.880980 4.509914 2.595691 5.985037 6.027203 43 H 7.355704 2.558905 4.512865 5.762481 5.393348 44 H 4.124488 2.311247 6.104766 3.362980 2.074409 45 H 3.460588 3.835983 6.737297 2.730096 2.041769 46 H 4.225118 4.648970 5.544244 2.590451 5.127827 47 H 3.521534 4.385085 6.631424 3.926340 5.936539 48 H 4.645026 3.482837 4.929889 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383807 6.348820 0.000000 9 N 9.029066 11.077008 7.618973 0.000000 10 C 1.321310 1.358097 5.657641 9.762077 0.000000 11 C 2.204519 1.319944 5.597105 11.187963 2.084516 12 C 2.424593 3.593499 3.340501 9.959572 3.461156 13 C 3.273220 4.333058 2.940466 9.943082 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680772 15 C 5.696763 6.822402 3.159806 10.332148 6.695199 16 C 4.677201 6.377215 1.303263 8.881318 5.934402 17 C 5.943391 7.970654 2.304699 7.761209 7.263703 18 C 5.150918 7.275417 1.375945 6.857772 6.449176 19 C 8.095778 10.207887 6.473313 1.162879 8.917713 20 C 5.511315 7.742269 2.454619 5.390909 6.720171 21 C 6.393253 8.655123 3.724017 4.831616 7.565461 22 C 7.106693 9.356622 4.867432 3.508647 8.162105 23 C 7.044784 9.230712 5.076138 2.592529 7.992420 24 C 6.250208 8.375567 4.238422 3.511323 7.190612 25 C 5.433299 7.592197 2.857606 4.834383 6.514141 26 C 3.988638 4.244573 4.400542 11.270056 4.569795 27 C 4.324945 4.252573 5.167486 11.428359 4.621463 28 C 5.398132 4.793346 6.522823 12.739969 5.448418 29 C 6.099674 5.293832 7.193016 13.832570 6.152254 30 C 5.866557 5.283108 6.667066 13.710857 6.112851 31 C 4.880962 4.781069 5.333735 12.494644 5.373830 32 H 2.099694 2.149602 6.274278 9.437103 1.081367 33 H 3.231972 2.148492 6.090116 12.139919 3.144864 34 H 3.182513 4.908101 1.902350 8.094358 4.277821 35 H 5.081583 6.101704 3.318344 10.928125 6.122462 36 H 6.804450 8.862827 3.348067 7.720369 8.114263 37 H 6.752594 8.984408 4.064770 5.637614 7.959292 38 H 7.925825 10.163878 5.828669 3.486415 8.952632 39 H 6.529121 8.519937 4.881245 3.491907 7.336465 40 H 5.057333 7.087935 2.508650 5.651562 6.104429 41 H 4.100112 4.290291 4.914601 10.616401 4.393599 42 H 7.039245 6.003042 8.269764 14.831890 6.964422 43 H 6.670862 5.986905 7.427304 14.625819 6.902127 44 H 3.257206 3.977300 4.061077 10.898553 4.124785 45 H 2.509433 4.196489 2.737829 9.140747 3.748455 46 H 5.573920 6.819368 2.963689 9.587296 6.547153 47 H 6.605471 7.829787 3.475028 10.541238 7.670728 48 H 6.033845 6.809997 4.161065 11.277638 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805031 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152579 4.730161 4.783381 3.914721 4.694298 18 C 6.595218 4.327885 4.230247 3.663205 4.348723 19 C 10.230323 8.882759 8.860126 8.893532 9.232966 20 C 7.284058 5.294498 5.230217 4.917839 5.467519 21 C 8.259716 6.318193 6.466224 6.131150 6.767436 22 C 9.124387 7.394787 7.527900 7.325644 7.875348 23 C 9.120603 7.595166 7.562611 7.517965 7.907187 24 C 8.244747 6.768513 6.539463 6.571778 6.834386 25 C 7.283679 5.577551 5.289783 5.211592 5.526860 26 C 3.187783 2.501881 1.520215 2.534914 3.003670 27 C 3.530557 3.554585 2.528351 3.632796 3.691468 28 C 4.168903 4.687580 3.803897 4.786315 4.704177 29 C 4.503648 5.044317 4.345678 5.136569 5.145629 30 C 4.233932 4.364590 3.844057 4.426538 4.674101 31 C 3.585349 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582594 7.538692 33 H 1.080761 2.852962 3.508404 4.808387 5.814942 34 H 4.295597 2.645907 1.921543 2.493253 3.074592 35 H 4.885647 2.750797 2.170792 1.093454 2.159325 36 H 8.073352 5.684226 5.842373 4.953421 5.699916 37 H 8.504940 6.461486 6.755485 6.299476 7.055878 38 H 9.958029 8.250109 8.488258 8.260483 8.862089 39 H 8.495986 7.238710 6.887852 7.048132 7.168490 40 H 6.745907 5.109794 4.582072 4.582225 4.738119 41 H 3.809765 3.794614 2.720035 3.876126 3.841094 42 H 5.328234 6.089082 5.429933 6.190919 6.118173 43 H 4.911568 5.047596 4.693958 5.099723 5.387773 44 H 2.743725 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217953 5.720224 10.217202 6.712439 27 C 4.871201 7.219548 6.525795 10.442678 7.322250 28 C 6.131966 8.520192 7.885139 11.776858 8.707322 29 C 6.577225 8.976026 8.528788 12.829391 9.503760 30 C 5.863393 8.196858 7.934524 12.654991 9.048683 31 C 4.511671 6.824618 6.573916 11.416457 7.715002 32 H 6.717553 7.858977 6.955250 8.688535 7.011029 33 H 5.681830 7.573866 7.147674 11.152977 7.986323 34 H 2.438422 4.158147 3.134370 7.031789 3.726187 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673055 3.409293 40 H 3.762712 4.024656 2.679262 4.596059 2.151553 41 H 4.892628 7.118911 6.249190 9.674092 6.856980 42 H 7.645509 10.047787 9.609155 13.845685 10.576906 43 H 6.507029 8.756781 8.636389 13.551734 9.826343 44 H 3.372597 5.092179 4.961939 9.806316 6.069307 45 H 2.548819 3.861796 3.477729 8.049273 4.410257 46 H 2.756492 4.803649 4.175088 8.525129 5.056954 47 H 2.704895 4.535581 4.423419 9.433461 5.598576 48 H 3.435119 5.728400 5.400114 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961579 7.862369 6.660553 27 C 8.639134 9.535590 9.288871 8.078744 7.007690 28 C 10.025498 10.920466 10.649298 9.418997 8.374425 29 C 10.786263 11.782324 11.638440 10.462430 9.334670 30 C 10.268269 11.367150 11.386864 10.303461 9.083357 31 C 8.911383 10.036438 10.117918 9.085109 7.830564 32 H 7.761415 8.185152 7.909276 7.165169 6.686149 33 H 8.994888 9.944508 9.993460 9.095088 8.052666 34 H 5.046317 5.933759 5.780067 4.672026 3.486322 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190151 8.970358 8.591795 7.330640 6.363145 42 H 11.865151 12.848926 12.675956 11.480409 10.375945 43 H 10.999977 12.151720 12.254727 11.216853 9.963310 44 H 7.014836 8.169442 8.490475 7.730021 6.501679 45 H 5.329029 6.429457 6.741456 6.042607 4.859308 46 H 6.421432 7.399890 7.262383 6.094715 4.867644 47 H 6.813356 7.961424 8.092919 7.109058 5.797988 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454292 6.250324 7.045525 7.114165 33 H 3.003864 3.439698 3.809146 3.825691 3.427345 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272080 8.294960 9.591130 10.017107 9.193432 37 H 8.274171 9.081180 10.453938 11.100062 10.457239 38 H 9.982904 10.554112 11.939679 12.772537 12.313103 39 H 8.090876 8.121495 9.406833 10.543286 10.526764 40 H 5.850881 6.085924 7.431114 8.438503 8.276083 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330279 3.687993 4.792463 5.498564 5.264549 47 H 4.011964 4.752239 5.686139 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985638 4.160225 0.000000 34 H 4.430154 4.904153 4.871770 0.000000 35 H 2.818477 7.099683 4.746426 3.496034 0.000000 36 H 7.823068 8.658698 8.503201 5.196764 5.216680 37 H 9.077271 8.223417 9.177929 5.574816 6.812903 38 H 10.968049 8.931108 10.784769 6.955779 8.937268 39 H 9.386355 7.220415 9.367235 4.969286 8.062792 40 H 7.080893 6.347603 7.469306 2.716916 5.603332 41 H 3.370826 5.078894 4.003748 3.170886 4.529641 42 H 3.392104 7.810201 4.588067 6.932725 6.068788 43 H 2.137154 7.923261 3.976935 6.554193 4.568838 44 H 2.783448 5.160958 2.709673 3.634152 2.581678 45 H 4.090473 4.596335 3.803750 2.544768 3.047867 46 H 4.263416 7.280265 6.127759 2.638604 3.063296 47 H 4.439473 8.510896 6.752212 3.891696 2.521595 48 H 3.086874 7.768240 5.615352 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743713 10.009862 7.271394 5.399480 42 H 11.085383 12.184622 13.843448 11.519446 9.460379 43 H 9.704466 11.105270 13.066684 11.492357 9.196623 44 H 5.979361 7.016394 8.971321 8.255864 6.075076 45 H 4.761634 5.419019 7.242103 6.629211 4.570212 46 H 5.819866 6.867586 8.431892 6.314253 3.972008 47 H 5.435424 7.015245 8.902932 7.514375 5.115284 48 H 6.733472 8.114481 9.912036 8.024181 5.638490 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463851 6.099974 4.760915 4.392315 47 H 4.919926 6.935398 6.024055 4.927447 4.838893 48 H 3.562831 5.198340 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695707100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151937899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 -0.000010 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000213 -0.000003220 -0.000002229 2 9 -0.000000353 -0.000001556 -0.000000965 3 9 0.000002509 0.000003095 0.000001530 4 8 0.000000683 0.000000871 0.000000438 5 7 -0.000002146 0.000000953 0.000001090 6 7 -0.000002279 0.000001326 0.000001589 7 7 -0.000003052 0.000002536 0.000002403 8 7 0.000000438 -0.000001062 -0.000000663 9 7 -0.000000264 0.000001630 0.000001230 10 6 -0.000002890 0.000002278 0.000002476 11 6 -0.000002288 0.000001148 0.000001331 12 6 -0.000001554 -0.000000417 0.000000141 13 6 0.000000411 0.000000013 -0.000000111 14 6 0.000000858 -0.000001405 -0.000001090 15 6 0.000002569 -0.000001024 -0.000001384 16 6 0.000000181 -0.000001640 -0.000001348 17 6 -0.000000452 -0.000002858 -0.000001881 18 6 -0.000000131 -0.000001600 -0.000001084 19 6 -0.000000198 0.000001093 0.000000878 20 6 -0.000000135 -0.000000915 -0.000000652 21 6 -0.000001002 -0.000001382 -0.000000772 22 6 -0.000001022 -0.000000741 -0.000000254 23 6 -0.000000265 0.000000440 0.000000318 24 6 0.000000563 0.000000943 0.000000433 25 6 0.000000610 0.000000240 0.000000057 26 6 0.000000672 0.000000358 0.000000036 27 6 0.000001431 0.000001538 0.000000699 28 6 0.000001800 0.000001935 0.000000948 29 6 0.000001461 0.000001230 0.000000477 30 6 0.000000752 0.000000030 -0.000000143 31 6 0.000000372 -0.000000360 -0.000000321 32 1 -0.000003161 0.000003159 0.000003013 33 1 -0.000002206 0.000000901 0.000001240 34 1 0.000000559 0.000000518 0.000000210 35 1 0.000000454 -0.000001962 -0.000001542 36 1 -0.000000913 -0.000003536 -0.000002249 37 1 -0.000001673 -0.000002275 -0.000001195 38 1 -0.000001682 -0.000001127 -0.000000360 39 1 0.000001237 0.000001817 0.000000985 40 1 0.000001282 0.000000635 0.000000148 41 1 0.000001669 0.000002139 0.000001067 42 1 0.000001779 0.000001581 0.000000662 43 1 0.000000439 -0.000000563 -0.000000514 44 1 -0.000001883 -0.000001024 -0.000000240 45 1 -0.000001811 -0.000000707 -0.000000042 46 1 0.000002945 -0.000000313 -0.000000974 47 1 0.000002982 -0.000001906 -0.000002084 48 1 0.000002919 -0.000000817 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001491 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 0.000000035 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 84 DE= 1.96D-11 DEPred=-1.07D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00267 0.00320 0.00346 0.00399 0.00851 Eigenvalues --- 0.01021 0.01165 0.01449 0.01622 0.01650 Eigenvalues --- 0.01815 0.01889 0.02039 0.02065 0.02124 Eigenvalues --- 0.02125 0.02147 0.02170 0.02179 0.02190 Eigenvalues --- 0.02193 0.02200 0.02216 0.02219 0.02223 Eigenvalues --- 0.02238 0.02242 0.02280 0.02313 0.02482 Eigenvalues --- 0.02502 0.02522 0.02839 0.03284 0.04362 Eigenvalues --- 0.04601 0.04932 0.04987 0.05451 0.05536 Eigenvalues --- 0.05651 0.05869 0.05994 0.06237 0.07145 Eigenvalues --- 0.07416 0.08281 0.08726 0.09322 0.12594 Eigenvalues --- 0.14835 0.15247 0.15858 0.15915 0.15987 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16022 Eigenvalues --- 0.16046 0.16057 0.16220 0.16650 0.18491 Eigenvalues --- 0.19188 0.19889 0.21733 0.22020 0.22115 Eigenvalues --- 0.22814 0.22989 0.23317 0.23552 0.23912 Eigenvalues --- 0.24322 0.24645 0.24914 0.24982 0.25008 Eigenvalues --- 0.25087 0.25620 0.25898 0.25999 0.26708 Eigenvalues --- 0.27199 0.27895 0.29204 0.30628 0.30712 Eigenvalues --- 0.31197 0.33132 0.33829 0.34429 0.34497 Eigenvalues --- 0.34628 0.34639 0.34728 0.35015 0.35313 Eigenvalues --- 0.35373 0.35390 0.35437 0.35468 0.35490 Eigenvalues --- 0.35666 0.35961 0.36020 0.36227 0.36847 Eigenvalues --- 0.40461 0.41243 0.41408 0.42523 0.42715 Eigenvalues --- 0.43120 0.44002 0.45411 0.46287 0.46528 Eigenvalues --- 0.46637 0.46964 0.47095 0.47377 0.47733 Eigenvalues --- 0.47944 0.48201 0.49033 0.50382 0.51018 Eigenvalues --- 0.52188 0.52772 0.54150 0.55907 0.59026 Eigenvalues --- 0.65376 0.67548 1.26448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.70349021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66879408D-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 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D3 0.00793 -0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13451 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D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-9.378269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974802 6.693974 2 9 0 -2.038126 10.787585 2.824717 3 9 0 2.440943 9.512463 0.035166 4 8 0 1.047969 8.396773 4.481103 5 7 0 1.087944 11.138991 5.108307 6 7 0 2.083360 10.848645 5.971071 7 7 0 2.747602 12.428236 4.491599 8 7 0 -0.526356 7.362085 6.472248 9 7 0 3.815189 4.285602 11.925228 10 6 0 3.051654 11.648984 5.561527 11 6 0 1.503438 12.072353 4.231493 12 6 0 -0.148078 10.400038 5.135558 13 6 0 -0.088705 9.166193 4.191895 14 6 0 -1.387570 8.313194 4.362778 15 6 0 -1.368397 7.090117 3.438881 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201035 7.295018 8.054206 18 6 0 -0.886082 7.039123 7.760471 19 6 0 3.019296 4.756712 11.220317 20 6 0 0.115069 6.461039 8.663560 21 6 0 -0.087275 6.431123 10.051187 22 6 0 0.859983 5.870684 10.893296 23 6 0 2.038727 5.334183 10.354920 24 6 0 2.256663 5.367984 8.970767 25 6 0 1.300294 5.927590 8.137031 26 6 0 0.048406 9.649377 2.757047 27 6 0 1.189590 9.340264 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366470 10.621248 0.122430 30 6 0 -0.777357 10.936644 0.850034 31 6 0 -0.915588 10.450051 2.140771 32 1 0 4.011456 11.675348 6.058961 33 1 0 0.873579 12.455469 3.441211 34 1 0 0.878918 7.970454 5.343521 35 1 0 -2.246651 8.942983 4.115819 36 1 0 -2.738713 7.101031 8.971625 37 1 0 -0.983910 6.867237 10.480750 38 1 0 0.701027 5.852565 11.966630 39 1 0 3.171250 4.953700 8.558865 40 1 0 1.460915 5.950233 7.064512 41 1 0 1.965242 8.729727 2.462909 42 1 0 0.512649 10.983698 -0.889366 43 1 0 -1.563615 11.555342 0.430268 44 1 0 -0.969564 11.061133 4.855777 45 1 0 -0.295169 10.072933 6.166295 46 1 0 -0.483386 6.483233 3.642203 47 1 0 -2.259508 6.476102 3.593539 48 1 0 -1.340538 7.402890 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240704 4.790772 0.000000 5 N 5.404229 3.887233 5.496632 2.813315 0.000000 6 N 5.880670 5.185550 6.094934 3.050200 1.348895 7 N 7.594302 5.326671 5.334376 4.375106 2.190194 8 N 2.554237 5.227235 7.407093 2.741120 4.327969 9 N 9.347170 12.623643 13.060712 8.942831 10.043765 10 C 7.166390 5.842773 5.956371 3.969753 2.078860 11 C 6.565014 4.021482 5.004110 3.712095 1.346330 12 C 4.052351 3.010392 5.788335 2.423202 1.440328 13 C 4.016546 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901186 2.439844 3.830028 15 C 3.745351 3.807493 5.653680 2.938094 5.021351 16 C 1.737269 4.195221 7.175795 2.927355 4.236827 17 C 1.715935 6.290638 9.527331 4.953480 5.854215 18 C 2.542637 6.303954 8.767374 4.042032 5.266846 19 C 8.187102 11.508043 12.167961 7.909057 9.045456 20 C 3.981205 7.579402 9.442990 4.702161 5.955631 21 C 4.702655 8.660626 10.779945 6.014848 6.926559 22 C 6.077075 9.883163 11.561184 6.894395 7.827715 23 C 6.762002 10.152057 11.140786 6.697969 7.882051 24 C 6.290517 9.251553 9.851682 5.549018 7.041948 25 C 4.973160 7.936326 8.932671 4.418862 6.031331 26 C 5.250952 2.377754 3.626516 2.353828 2.971197 27 C 6.422945 3.628301 2.350528 2.641936 3.577592 28 C 7.600967 4.084810 1.343788 4.028589 4.582855 29 C 7.841914 3.621063 2.353818 4.940724 5.064341 30 C 6.917144 2.347579 3.612445 4.792433 4.653298 31 C 5.584530 1.357130 4.071725 3.680850 3.646238 32 H 7.950022 6.917073 6.590196 4.692648 3.120632 33 H 6.755081 3.411734 4.766452 4.193423 2.135012 34 H 4.103579 4.773861 5.744245 0.976776 3.184123 35 H 2.854103 2.261191 6.240959 3.359508 4.114244 36 H 2.453040 7.201804 10.606797 6.015205 6.773008 37 H 4.428905 8.665757 11.306505 6.516424 7.169630 38 H 6.780368 10.743926 12.600873 7.913690 8.667906 39 H 7.116238 9.698055 9.693767 5.743799 7.382706 40 H 4.909275 7.322507 7.941136 3.581911 5.557792 41 H 6.564034 4.515820 2.594784 2.241730 3.684065 42 H 8.880974 4.509914 2.595691 5.985038 6.027202 43 H 7.355695 2.558905 4.512865 5.762481 5.393344 44 H 4.124461 2.311246 6.104772 3.362980 2.074409 45 H 3.460567 3.835983 6.737297 2.730092 2.041768 46 H 4.225130 4.648972 5.544244 2.590451 5.127828 47 H 3.521554 4.385086 6.631421 3.926340 5.936538 48 H 4.645038 3.482841 4.929884 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383822 6.348831 0.000000 9 N 9.029105 11.077051 7.618972 0.000000 10 C 1.321310 1.358097 5.657656 9.762123 0.000000 11 C 2.204519 1.319944 5.597113 11.187995 2.084516 12 C 2.424593 3.593499 3.340508 9.959589 3.461156 13 C 3.273222 4.333058 2.940468 9.943087 4.231075 14 C 4.589388 5.835222 2.469041 10.024013 5.680775 15 C 5.696766 6.822402 3.159797 10.332131 6.695202 16 C 4.677204 6.377215 1.303263 8.881317 5.934405 17 C 5.943380 7.970640 2.304699 7.761207 7.263691 18 C 5.150922 7.275419 1.375945 6.857771 6.449181 19 C 8.095814 10.207925 6.473312 1.162879 8.917755 20 C 5.511329 7.742282 2.454619 5.390908 6.720187 21 C 6.393238 8.655109 3.724014 4.831616 7.565447 22 C 7.106690 9.356619 4.867430 3.508647 8.162103 23 C 7.044814 9.230743 5.076137 2.592529 7.992455 24 C 6.250268 8.375627 4.238423 3.511323 7.190680 25 C 5.433356 7.592251 2.857608 4.834383 6.514202 26 C 3.988638 4.244571 4.400542 11.270060 4.569796 27 C 4.324948 4.252575 5.167485 11.428362 4.621468 28 C 5.398135 4.793347 6.522823 12.739972 5.448422 29 C 6.099674 5.293830 7.193015 13.832574 6.152254 30 C 5.866555 5.283103 6.667066 13.710862 6.112848 31 C 4.880960 4.781064 5.333735 12.494650 5.373827 32 H 2.099694 2.149602 6.274295 9.437158 1.081367 33 H 3.231973 2.148492 6.090121 12.139947 3.144864 34 H 3.182528 4.908112 1.902349 8.094361 4.277836 35 H 5.081585 6.101702 3.318345 10.928127 6.122462 36 H 6.804434 8.862810 3.348067 7.720365 8.114246 37 H 6.752552 8.984366 4.064765 5.637615 7.959248 38 H 7.925805 10.163858 5.828666 3.486415 8.952612 39 H 6.529208 8.520024 4.881248 3.491906 7.336563 40 H 5.057419 7.088015 2.508654 5.651563 6.104520 41 H 4.100118 4.290295 4.914601 10.616403 4.393607 42 H 7.039245 6.003040 8.269763 14.831893 6.964422 43 H 6.670859 5.986898 7.427304 14.625825 6.902123 44 H 3.257205 3.977301 4.061080 10.898569 4.124784 45 H 2.509431 4.196488 2.737837 9.140763 3.748453 46 H 5.573924 6.819370 2.963678 9.587274 6.547159 47 H 6.605475 7.829786 3.475018 10.541217 7.670731 48 H 6.033847 6.809995 4.161057 11.277621 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805027 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152565 4.730147 4.783375 3.914722 4.694304 18 C 6.595218 4.327882 4.230244 3.663204 4.348720 19 C 10.230352 8.882774 8.860130 8.893530 9.232951 20 C 7.284067 5.294502 5.230216 4.917837 5.467511 21 C 8.259702 6.318179 6.466212 6.131146 6.767432 22 C 9.124382 7.394780 7.527892 7.325640 7.875341 23 C 9.120626 7.595178 7.562614 7.517963 7.907173 24 C 8.244795 6.768543 6.539477 6.571778 6.834367 25 C 7.283722 5.577581 5.289798 5.211593 5.526842 26 C 3.187777 2.501882 1.520215 2.534913 3.003670 27 C 3.530554 3.554587 2.528351 3.632795 3.691466 28 C 4.168900 4.687582 3.803897 4.786313 4.704175 29 C 4.503643 5.044318 4.345678 5.136567 5.145628 30 C 4.233925 4.364591 3.844057 4.426536 4.674101 31 C 3.585341 3.091977 2.557174 3.118692 3.630327 32 H 3.128483 4.447562 5.156851 6.582598 7.538698 33 H 1.080761 2.852962 3.508398 4.808381 5.814934 34 H 4.295603 2.645911 1.921543 2.493250 3.074585 35 H 4.885643 2.750797 2.170792 1.093454 2.159325 36 H 8.073335 5.684210 5.842366 4.953422 5.699924 37 H 8.504901 6.461453 6.755463 6.299469 7.055879 38 H 9.958011 8.250093 8.488245 8.260478 8.862085 39 H 8.496056 7.238755 6.887875 7.048134 7.168466 40 H 6.745973 5.109841 4.582100 4.582228 4.738094 41 H 3.809764 3.794616 2.720035 3.876126 3.841091 42 H 5.328230 6.089083 5.429933 6.190917 6.118172 43 H 4.911560 5.047596 4.693957 5.099721 5.387773 44 H 2.743726 1.090947 2.192590 2.822933 4.235048 45 H 3.313024 1.091353 2.182443 2.746396 4.181841 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508133 2.174146 1.093166 48 H 5.768575 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720222 10.217205 6.712438 27 C 4.871201 7.219544 6.525793 10.442680 7.322249 28 C 6.131965 8.520188 7.885137 11.776860 8.707321 29 C 6.577222 8.976021 8.528785 12.829394 9.503759 30 C 5.863391 8.196853 7.934521 12.654995 9.048682 31 C 4.511668 6.824612 6.573913 11.416461 7.715001 32 H 6.717558 7.858966 6.955257 8.688585 7.011048 33 H 5.681825 7.573852 7.147672 11.153002 7.986329 34 H 2.438420 4.158141 3.134366 7.031791 3.726185 35 H 2.120690 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892628 7.118908 6.249188 9.674093 6.856978 42 H 7.645507 10.047782 9.609152 13.845687 10.576904 43 H 6.507026 8.756774 8.636386 13.551738 9.826342 44 H 3.372591 5.092160 4.961933 9.806330 6.069308 45 H 2.548817 3.861781 3.477726 8.049288 4.410262 46 H 2.756492 4.803653 4.175082 8.525108 5.056943 47 H 2.704896 4.535592 4.423417 9.433441 5.598567 48 H 3.435119 5.728405 5.400111 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973709 9.007536 8.961581 7.862381 6.660566 27 C 8.639122 9.535580 9.288872 8.078756 7.007702 28 C 10.025486 10.920456 10.649299 9.419008 8.374437 29 C 10.786252 11.782315 11.638442 10.462441 9.334681 30 C 10.268259 11.367143 11.386867 10.303473 9.083368 31 C 8.911373 10.036431 10.117920 9.085122 7.830576 32 H 7.761402 8.185151 7.909317 7.165247 6.686217 33 H 8.994874 9.944503 9.993480 9.095128 8.052702 34 H 5.046304 5.933750 5.780069 4.672039 3.486337 35 H 6.797127 8.063770 8.385361 7.525356 6.151711 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190138 8.970348 8.591795 7.330652 6.363158 42 H 11.865140 12.848917 12.675957 11.480421 10.375955 43 H 10.999967 12.151713 12.254729 11.216865 9.963321 44 H 7.014821 8.169433 8.490485 7.730048 6.501703 45 H 5.329014 6.429449 6.741469 6.042637 4.859339 46 H 6.421425 7.399879 7.262364 6.094690 4.867620 47 H 6.813357 7.961420 8.092902 7.109030 5.797962 48 H 7.821815 8.914310 8.894370 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454298 6.250330 7.045527 7.114163 33 H 3.003855 3.439690 3.809139 3.825681 3.427334 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098641 36 H 7.272074 8.294956 9.591125 10.017101 9.193426 37 H 8.274150 9.081158 10.453917 11.100041 10.457219 38 H 9.982891 10.554096 11.939663 12.772522 12.313090 39 H 8.090898 8.121518 9.406855 10.543307 10.526784 40 H 5.850905 6.085949 7.431137 8.438523 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959729 4.887289 4.937921 4.012283 45 H 3.452595 4.467017 5.684715 6.104647 5.407506 46 H 3.330280 3.687994 4.792464 5.498565 5.264550 47 H 4.011964 4.752237 5.686136 6.010539 5.442428 48 H 2.666319 3.208602 3.972327 4.292070 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985627 4.160225 0.000000 34 H 4.430154 4.904170 4.871773 0.000000 35 H 2.818474 7.099684 4.746419 3.496033 0.000000 36 H 7.823061 8.658681 8.503184 5.196757 5.216681 37 H 9.077250 8.223371 9.177892 5.574794 6.812898 38 H 10.968037 8.931086 10.784752 6.955765 8.937266 39 H 9.386376 7.220528 9.367295 4.969309 8.062797 40 H 7.080914 6.347703 7.469362 2.716951 5.603337 41 H 3.370825 5.078904 4.003743 3.170886 4.529639 42 H 3.392104 7.810203 4.588059 6.932725 6.068783 43 H 2.137154 7.923257 3.976924 6.554193 4.568834 44 H 2.783450 5.160956 2.709677 3.634154 2.581676 45 H 4.090474 4.596333 3.803752 2.544770 3.047871 46 H 4.263418 7.280273 6.127753 2.638595 3.063296 47 H 4.439473 8.510902 6.752205 3.891689 2.521595 48 H 3.086876 7.768244 5.615344 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194096 8.743691 10.009845 7.271417 5.399507 42 H 11.085378 12.184600 13.843433 11.519466 9.460399 43 H 9.704459 11.105250 13.066672 11.492377 9.196642 44 H 5.979339 7.016359 8.971304 8.255904 6.075116 45 H 4.761616 5.418983 7.242086 6.629254 4.570260 46 H 5.819872 6.867584 8.431884 6.314222 3.971976 47 H 5.435438 7.015256 8.902933 7.514340 5.115245 48 H 6.733480 8.114480 9.912030 8.024159 5.638469 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933770 4.492468 0.000000 45 H 4.541885 7.159917 6.058753 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392313 47 H 4.919924 6.935396 6.024054 4.927445 4.838894 48 H 3.562826 5.198338 4.597863 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695494230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151724763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000003 0.000010 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3501 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000319 -0.000003292 -0.000002145 2 9 -0.000000304 -0.000001516 -0.000001059 3 9 0.000002562 0.000003074 0.000001501 4 8 0.000000801 0.000000806 0.000000288 5 7 -0.000002011 0.000000605 0.000000929 6 7 -0.000002455 0.000001712 0.000001658 7 7 -0.000002626 0.000002340 0.000002281 8 7 0.000000323 -0.000000972 -0.000000813 9 7 -0.000000352 0.000001707 0.000001142 10 6 -0.000002836 0.000002246 0.000002428 11 6 -0.000002577 0.000001432 0.000001841 12 6 -0.000001465 -0.000000528 0.000000056 13 6 0.000000211 0.000000108 -0.000000130 14 6 0.000000709 -0.000001552 -0.000001096 15 6 0.000002589 -0.000000973 -0.000001282 16 6 0.000000571 -0.000001693 -0.000001298 17 6 -0.000000595 -0.000002787 -0.000001942 18 6 -0.000000091 -0.000001622 -0.000001067 19 6 0.000000061 0.000000924 0.000001126 20 6 -0.000000161 -0.000000923 -0.000000576 21 6 -0.000001024 -0.000001402 -0.000000803 22 6 -0.000001138 -0.000000711 -0.000000240 23 6 -0.000000365 0.000000495 0.000000272 24 6 0.000000708 0.000000914 0.000000415 25 6 0.000000515 0.000000345 -0.000000015 26 6 0.000000621 0.000000297 0.000000162 27 6 0.000001540 0.000001523 0.000000651 28 6 0.000001701 0.000001984 0.000000991 29 6 0.000001502 0.000001216 0.000000480 30 6 0.000000777 0.000000038 -0.000000172 31 6 0.000000189 -0.000000308 -0.000000295 32 1 -0.000003160 0.000003154 0.000002973 33 1 -0.000002278 0.000000969 0.000001175 34 1 0.000000563 0.000000517 0.000000271 35 1 0.000000464 -0.000001965 -0.000001510 36 1 -0.000000947 -0.000003516 -0.000002251 37 1 -0.000001656 -0.000002347 -0.000001184 38 1 -0.000001692 -0.000001158 -0.000000341 39 1 0.000001290 0.000001832 0.000000960 40 1 0.000001331 0.000000643 0.000000123 41 1 0.000001698 0.000002091 0.000001073 42 1 0.000001761 0.000001582 0.000000684 43 1 0.000000459 -0.000000565 -0.000000520 44 1 -0.000001892 -0.000001003 -0.000000278 45 1 -0.000001821 -0.000000680 -0.000000050 46 1 0.000002937 -0.000000325 -0.000000981 47 1 0.000002973 -0.000001912 -0.000002098 48 1 0.000002906 -0.000000804 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001493 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 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 85 DE= 2.55D-11 DEPred=-9.38D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00326 0.00375 0.00408 0.00858 Eigenvalues --- 0.01013 0.01158 0.01441 0.01633 0.01654 Eigenvalues --- 0.01819 0.01892 0.02043 0.02065 0.02122 Eigenvalues --- 0.02125 0.02144 0.02171 0.02185 0.02189 Eigenvalues --- 0.02192 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02238 0.02242 0.02273 0.02316 0.02482 Eigenvalues --- 0.02494 0.02517 0.02836 0.03290 0.04309 Eigenvalues --- 0.04635 0.04908 0.04965 0.05449 0.05530 Eigenvalues --- 0.05644 0.05885 0.05936 0.06230 0.07007 Eigenvalues --- 0.07418 0.08282 0.08800 0.09328 0.12594 Eigenvalues --- 0.14837 0.15345 0.15855 0.15919 0.15988 Eigenvalues --- 0.16002 0.16003 0.16006 0.16011 0.16022 Eigenvalues --- 0.16045 0.16061 0.16226 0.16686 0.18440 Eigenvalues --- 0.19173 0.19941 0.21689 0.22028 0.22143 Eigenvalues --- 0.22782 0.22991 0.23314 0.23553 0.23917 Eigenvalues --- 0.24536 0.24649 0.24912 0.24982 0.25002 Eigenvalues --- 0.25060 0.25595 0.25895 0.26047 0.26837 Eigenvalues --- 0.27291 0.27870 0.29218 0.30669 0.30726 Eigenvalues --- 0.31197 0.33134 0.33815 0.34432 0.34494 Eigenvalues --- 0.34625 0.34641 0.34723 0.35014 0.35311 Eigenvalues --- 0.35372 0.35389 0.35439 0.35469 0.35494 Eigenvalues --- 0.35664 0.35979 0.36021 0.36219 0.36850 Eigenvalues --- 0.40731 0.41261 0.41590 0.42525 0.42713 Eigenvalues --- 0.43113 0.43951 0.45414 0.46187 0.46525 Eigenvalues --- 0.46652 0.46965 0.47096 0.47385 0.47749 Eigenvalues --- 0.47953 0.48235 0.48950 0.50268 0.51005 Eigenvalues --- 0.52152 0.52790 0.54106 0.55921 0.59020 Eigenvalues --- 0.65366 0.67516 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.02161970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60671368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.877702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996094 7.974773 6.693966 2 9 0 -2.038122 10.787599 2.824723 3 9 0 2.440931 9.512453 0.035158 4 8 0 1.047962 8.396761 4.481093 5 7 0 1.087961 11.138975 5.108308 6 7 0 2.083379 10.848613 5.971065 7 7 0 2.747631 12.428204 4.491598 8 7 0 -0.526358 7.362094 6.472252 9 7 0 3.815204 4.285650 11.925240 10 6 0 3.051680 11.648943 5.561520 11 6 0 1.503460 12.072340 4.231499 12 6 0 -0.148068 10.400034 5.135558 13 6 0 -0.088709 9.166190 4.191893 14 6 0 -1.387578 8.313200 4.362780 15 6 0 -1.368420 7.090127 3.438878 16 6 0 -1.515887 7.867164 5.790908 17 6 0 -2.201047 7.294990 8.054197 18 6 0 -0.886088 7.039117 7.760470 19 6 0 3.019307 4.756750 11.220327 20 6 0 0.115066 6.461042 8.663561 21 6 0 -0.087301 6.431083 10.051184 22 6 0 0.859961 5.870655 10.893295 23 6 0 2.038733 5.334209 10.354927 24 6 0 2.256693 5.368052 8.970779 25 6 0 1.300318 5.927646 8.137040 26 6 0 0.048401 9.649376 2.757046 27 6 0 1.189581 9.340257 2.017443 28 6 0 1.330587 9.824667 0.724669 29 6 0 0.366465 10.621252 0.122430 30 6 0 -0.777358 10.936654 0.850038 31 6 0 -0.915589 10.450058 2.140773 32 1 0 4.011485 11.675293 6.058948 33 1 0 0.873602 12.455469 3.441223 34 1 0 0.878915 7.970450 5.343517 35 1 0 -2.246656 8.942996 4.115829 36 1 0 -2.738729 7.100991 8.971611 37 1 0 -0.983959 6.867153 10.480743 38 1 0 0.700986 5.852502 11.966626 39 1 0 3.171301 4.953810 8.558882 40 1 0 1.460958 5.950321 7.064524 41 1 0 1.965230 8.729714 2.462900 42 1 0 0.512644 10.983704 -0.889366 43 1 0 -1.563613 11.555359 0.430275 44 1 0 -0.969547 11.061139 4.855779 45 1 0 -0.295162 10.072929 6.166294 46 1 0 -0.483412 6.483236 3.642191 47 1 0 -2.259534 6.476118 3.593539 48 1 0 -1.340566 7.402904 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878600 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629175 4.240705 4.790770 0.000000 5 N 5.404257 3.887238 5.496631 2.813314 0.000000 6 N 5.880696 5.185553 6.094930 3.050194 1.348895 7 N 7.594331 5.326678 5.334373 4.375103 2.190194 8 N 2.554237 5.227234 7.407093 2.741119 4.327956 9 N 9.347172 12.623636 13.060711 8.942829 10.043729 10 C 7.166416 5.842778 5.956365 3.969747 2.078860 11 C 6.565043 4.021490 5.004113 3.712096 1.346330 12 C 4.052379 3.010394 5.788333 2.423203 1.440328 13 C 4.016557 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985210 5.901187 2.439843 3.830027 15 C 3.745333 3.807491 5.653682 2.938095 5.021352 16 C 1.737269 4.195226 7.175796 2.927355 4.236828 17 C 1.715935 6.290649 9.527334 4.953487 5.854235 18 C 2.542637 6.303959 8.767377 4.042036 5.266847 19 C 8.187104 11.508037 12.167960 7.909056 9.045423 20 C 3.981206 7.579402 9.442992 4.702163 5.955620 21 C 4.702655 8.660639 10.779962 6.014867 6.926580 22 C 6.077075 9.883172 11.561198 6.894410 7.827724 23 C 6.762004 10.152053 11.140786 6.697968 7.882023 24 C 6.290520 9.251537 9.851667 5.548999 7.041887 25 C 4.973162 7.936311 8.932655 4.418841 6.031274 26 C 5.250961 2.377754 3.626516 2.353828 2.971199 27 C 6.422951 3.628301 2.350528 2.641934 3.577591 28 C 7.600972 4.084809 1.343788 4.028587 4.582855 29 C 7.841922 3.621063 2.353818 4.940723 5.064343 30 C 6.917155 2.347579 3.612445 4.792433 4.653301 31 C 5.584542 1.357131 4.071725 3.680850 3.646242 32 H 7.950047 6.917077 6.590187 4.692639 3.120632 33 H 6.755110 3.411744 4.766460 4.193428 2.135012 34 H 4.103587 4.773861 5.744244 0.976776 3.184113 35 H 2.854103 2.261194 6.240963 3.359508 4.114245 36 H 2.453039 7.201816 10.606801 6.015213 6.773033 37 H 4.428904 8.665783 11.306535 6.516456 7.169685 38 H 6.780367 10.743942 12.600896 7.913713 8.667934 39 H 7.116241 9.698029 9.693737 5.743766 7.382617 40 H 4.909280 7.322482 7.941104 3.581864 5.557701 41 H 6.564038 4.515821 2.594784 2.241728 3.684063 42 H 8.880981 4.509914 2.595691 5.985037 6.027204 43 H 7.355707 2.558905 4.512865 5.762481 5.393348 44 H 4.124497 2.311247 6.104766 3.362981 2.074409 45 H 3.460597 3.835982 6.737297 2.730096 2.041769 46 H 4.225113 4.648970 5.544242 2.590452 5.127828 47 H 3.521525 4.385085 6.631423 3.926341 5.936538 48 H 4.645022 3.482836 4.929888 3.325336 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383804 6.348817 0.000000 9 N 9.029059 11.077001 7.618973 0.000000 10 C 1.321310 1.358097 5.657637 9.762068 0.000000 11 C 2.204519 1.319945 5.597103 11.187956 2.084516 12 C 2.424593 3.593499 3.340499 9.959568 3.461156 13 C 3.273220 4.333058 2.940465 9.943081 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696763 6.822402 3.159809 10.332154 6.695199 16 C 4.677201 6.377216 1.303263 8.881318 5.934402 17 C 5.943398 7.970660 2.304699 7.761210 7.263710 18 C 5.150919 7.275418 1.375945 6.857772 6.449177 19 C 8.095772 10.207881 6.473313 1.162879 8.917705 20 C 5.511313 7.742267 2.454619 5.390909 6.720169 21 C 6.393261 8.655132 3.724018 4.831616 7.565470 22 C 7.106699 9.356628 4.867433 3.508648 8.162111 23 C 7.044778 9.230706 5.076138 2.592529 7.992413 24 C 6.250190 8.375550 4.238421 3.511323 7.190594 25 C 5.433282 7.592182 2.857605 4.834384 6.514123 26 C 3.988637 4.244573 4.400541 11.270055 4.569795 27 C 4.324944 4.252574 5.167485 11.428360 4.621463 28 C 5.398132 4.793346 6.522823 12.739969 5.448419 29 C 6.099674 5.293833 7.193016 13.832570 6.152254 30 C 5.866557 5.283108 6.667066 13.710856 6.112851 31 C 4.880962 4.781069 5.333735 12.494644 5.373830 32 H 2.099694 2.149602 6.274275 9.437093 1.081367 33 H 3.231972 2.148492 6.090114 12.139914 3.144864 34 H 3.182511 4.908099 1.902349 8.094358 4.277819 35 H 5.081582 6.101703 3.318344 10.928125 6.122461 36 H 6.804459 8.862836 3.348067 7.720369 8.114272 37 H 6.752613 8.984427 4.064772 5.637614 7.959312 38 H 7.925836 10.163890 5.828670 3.486415 8.952646 39 H 6.529095 8.519910 4.881244 3.491907 7.336436 40 H 5.057305 7.087909 2.508648 5.651563 6.104401 41 H 4.100112 4.290291 4.914601 10.616402 4.393599 42 H 7.039245 6.003043 8.269764 14.831890 6.964422 43 H 6.670861 5.986905 7.427304 14.625818 6.902127 44 H 3.257206 3.977300 4.061075 10.898549 4.124785 45 H 2.509434 4.196489 2.737826 9.140742 3.748456 46 H 5.573920 6.819368 2.963693 9.587303 6.547154 47 H 6.605471 7.829786 3.475031 10.541245 7.670727 48 H 6.033844 6.809997 4.161068 11.277644 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805031 3.914520 2.552396 1.532929 0.000000 16 C 5.406636 2.952260 2.506223 1.501652 2.481447 17 C 7.152585 4.730167 4.783384 3.914721 4.694296 18 C 6.595219 4.327886 4.230247 3.663205 4.348724 19 C 10.230317 8.882755 8.860125 8.893533 9.232971 20 C 7.284057 5.294497 5.230216 4.917839 5.467522 21 C 8.259724 6.318199 6.466228 6.131152 6.767437 22 C 9.124392 7.394791 7.527903 7.325646 7.875350 23 C 9.120598 7.595162 7.562610 7.517966 7.907191 24 C 8.244733 6.768503 6.539458 6.571778 6.834392 25 C 7.283666 5.577541 5.289777 5.211592 5.526866 26 C 3.187783 2.501881 1.520215 2.534914 3.003670 27 C 3.530558 3.554585 2.528351 3.632796 3.691467 28 C 4.168905 4.687580 3.803897 4.786315 4.704176 29 C 4.503650 5.044317 4.345678 5.136569 5.145628 30 C 4.233933 4.364591 3.844057 4.426538 4.674100 31 C 3.585349 3.091978 2.557174 3.118694 3.630326 32 H 3.128483 4.447562 5.156848 6.582593 7.538692 33 H 1.080761 2.852962 3.508404 4.808387 5.814942 34 H 4.295595 2.645906 1.921542 2.493253 3.074594 35 H 4.885647 2.750796 2.170792 1.093454 2.159325 36 H 8.073360 5.684233 5.842376 4.953421 5.699913 37 H 8.504957 6.461499 6.755493 6.299479 7.055877 38 H 9.958039 8.250117 8.488264 8.260485 8.862091 39 H 8.495964 7.238696 6.887844 7.048131 7.168498 40 H 6.745885 5.109777 4.582062 4.582224 4.738127 41 H 3.809766 3.794615 2.720035 3.876126 3.841093 42 H 5.328236 6.089082 5.429933 6.190918 6.118172 43 H 4.911568 5.047597 4.693958 5.099723 5.387771 44 H 2.743724 1.090946 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746394 4.181841 46 H 5.960958 4.205224 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228036 0.000000 21 C 4.717323 3.033515 2.501027 3.717702 1.402621 22 C 5.972024 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942131 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217955 5.720225 10.217202 6.712439 27 C 4.871201 7.219549 6.525796 10.442678 7.322251 28 C 6.131966 8.520193 7.885140 11.776859 8.707323 29 C 6.577225 8.976027 8.528788 12.829391 9.503761 30 C 5.863394 8.196861 7.934525 12.654991 9.048683 31 C 4.511672 6.824620 6.573916 11.416456 7.715002 32 H 6.717554 7.858984 6.955252 8.688526 7.011027 33 H 5.681831 7.573872 7.147675 11.152972 7.986322 34 H 2.438422 4.158149 3.134371 7.031789 3.726187 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611140 2.940846 37 H 4.824679 2.748177 2.727460 4.585513 2.162159 38 H 6.863883 5.080322 4.649582 2.670627 3.409379 39 H 6.174063 5.882003 4.631239 2.673056 3.409293 40 H 3.762711 4.024658 2.679262 4.596060 2.151553 41 H 4.892628 7.118912 6.249191 9.674092 6.856981 42 H 7.645509 10.047788 9.609155 13.845685 10.576906 43 H 6.507030 8.756783 8.636390 13.551733 9.826343 44 H 3.372599 5.092185 4.961941 9.806312 6.069306 45 H 2.548820 3.861803 3.477730 8.049269 4.410256 46 H 2.756492 4.803646 4.175089 8.525136 5.056958 47 H 2.704894 4.535576 4.423419 9.433467 5.598578 48 H 3.435119 5.728397 5.400115 10.195739 6.506969 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973724 9.007548 8.961578 7.862364 6.660548 27 C 8.639139 9.535594 9.288871 8.078739 7.007685 28 C 10.025502 10.920470 10.649298 9.418992 8.374421 29 C 10.786268 11.782328 11.638440 10.462426 9.334666 30 C 10.268273 11.367154 11.386864 10.303457 9.083353 31 C 8.911387 10.036441 10.117917 9.085105 7.830560 32 H 7.761425 8.185159 7.909268 7.165148 6.686130 33 H 8.994895 9.944513 9.993456 9.095076 8.052655 34 H 5.046321 5.933763 5.780067 4.672021 3.486316 35 H 6.797129 8.063771 8.385359 7.525352 6.151707 36 H 2.940123 4.261123 5.278184 5.287468 4.288024 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190155 8.970363 8.591795 7.330636 6.363141 42 H 11.865155 12.848930 12.675956 11.480405 10.375941 43 H 10.999981 12.151722 12.254726 11.216849 9.963306 44 H 7.014842 8.169445 8.490471 7.730012 6.501670 45 H 5.329035 6.429460 6.741453 6.042596 4.859297 46 H 6.421434 7.399893 7.262389 6.094724 4.867652 47 H 6.813355 7.961425 8.092924 7.109067 5.797997 48 H 7.821821 8.914321 8.894389 7.769397 6.492931 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250324 7.045525 7.114165 33 H 3.003866 3.439700 3.809149 3.825693 3.427347 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058871 4.098646 36 H 7.272082 8.294962 9.591131 10.017109 9.193435 37 H 8.274179 9.081188 10.453946 11.100070 10.457247 38 H 9.982910 10.554118 11.939685 12.772543 12.313108 39 H 8.090868 8.121488 9.406825 10.543279 10.526757 40 H 5.850872 6.085914 7.431105 8.438494 8.276075 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330278 3.687992 4.792462 5.498562 5.264547 47 H 4.011964 4.752239 5.686138 6.010541 5.442428 48 H 2.666319 3.208605 3.972330 4.292070 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985639 4.160225 0.000000 34 H 4.430154 4.904151 4.871769 0.000000 35 H 2.818478 7.099682 4.746426 3.496034 0.000000 36 H 7.823071 8.658708 8.503208 5.196765 5.216679 37 H 9.077278 8.223438 9.177943 5.574824 6.812905 38 H 10.968054 8.931122 10.784779 6.955785 8.937268 39 H 9.386348 7.220381 9.367216 4.969278 8.062790 40 H 7.080885 6.347572 7.469287 2.716904 5.603330 41 H 3.370826 5.078893 4.003750 3.170886 4.529641 42 H 3.392104 7.810202 4.588070 6.932725 6.068789 43 H 2.137154 7.923260 3.976936 6.554193 4.568839 44 H 2.783448 5.160958 2.709672 3.634151 2.581678 45 H 4.090473 4.596336 3.803750 2.544767 3.047866 46 H 4.263415 7.280265 6.127759 2.638607 3.063296 47 H 4.439473 8.510895 6.752213 3.891698 2.521595 48 H 3.086873 7.768240 5.615353 3.736401 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326237 0.000000 38 H 4.728687 2.465036 0.000000 39 H 6.301523 4.961917 4.303815 0.000000 40 H 4.753776 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743722 10.009869 7.271386 5.399469 42 H 11.085384 12.184629 13.843454 11.519438 9.460370 43 H 9.704468 11.105277 13.066689 11.492350 9.196616 44 H 5.979368 7.016406 8.971328 8.255850 6.075061 45 H 4.761642 5.419033 7.242111 6.629195 4.570194 46 H 5.819862 6.867586 8.431894 6.314263 3.972019 47 H 5.435417 7.015240 8.902930 7.514388 5.115297 48 H 6.733469 8.114481 9.912038 8.024188 5.638498 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526080 6.463849 6.099973 4.760915 4.392315 47 H 4.919926 6.935397 6.024054 4.927447 4.838893 48 H 3.562831 5.198339 4.597859 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695106627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151337472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 -0.000014 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3121 755. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000070 -0.000003243 -0.000002253 2 9 -0.000000258 -0.000001602 -0.000001029 3 9 0.000002548 0.000003090 0.000001485 4 8 0.000000704 0.000000894 0.000000367 5 7 -0.000002232 0.000001065 0.000000972 6 7 -0.000002147 0.000001343 0.000001709 7 7 -0.000003159 0.000002536 0.000002467 8 7 0.000000459 -0.000001104 -0.000000676 9 7 -0.000000294 0.000001638 0.000001197 10 6 -0.000002887 0.000002225 0.000002408 11 6 -0.000002119 0.000001167 0.000001342 12 6 -0.000001642 -0.000000616 0.000000079 13 6 0.000000571 0.000000189 -0.000000164 14 6 0.000000694 -0.000001658 -0.000001001 15 6 0.000002598 -0.000000909 -0.000001317 16 6 -0.000000003 -0.000001484 -0.000001455 17 6 -0.000000565 -0.000002810 -0.000001917 18 6 -0.000000080 -0.000001637 -0.000000983 19 6 -0.000000229 0.000001138 0.000000865 20 6 -0.000000049 -0.000000957 -0.000000637 21 6 -0.000001012 -0.000001361 -0.000000819 22 6 -0.000000896 -0.000000804 -0.000000285 23 6 -0.000000285 0.000000435 0.000000284 24 6 0.000000556 0.000000937 0.000000540 25 6 0.000000570 0.000000241 0.000000095 26 6 0.000000633 0.000000359 -0.000000013 27 6 0.000001439 0.000001547 0.000000688 28 6 0.000001798 0.000001889 0.000001081 29 6 0.000001475 0.000001251 0.000000407 30 6 0.000000722 0.000000031 -0.000000091 31 6 0.000000288 -0.000000351 -0.000000169 32 1 -0.000003184 0.000003170 0.000002996 33 1 -0.000002210 0.000000882 0.000001244 34 1 0.000000546 0.000000512 0.000000264 35 1 0.000000476 -0.000001938 -0.000001551 36 1 -0.000000906 -0.000003550 -0.000002238 37 1 -0.000001681 -0.000002259 -0.000001190 38 1 -0.000001686 -0.000001118 -0.000000354 39 1 0.000001216 0.000001817 0.000000989 40 1 0.000001290 0.000000626 0.000000135 41 1 0.000001650 0.000002148 0.000001066 42 1 0.000001775 0.000001592 0.000000644 43 1 0.000000435 -0.000000556 -0.000000538 44 1 -0.000001894 -0.000000999 -0.000000247 45 1 -0.000001799 -0.000000687 0.000000014 46 1 0.000002936 -0.000000317 -0.000000991 47 1 0.000002991 -0.000001921 -0.000002106 48 1 0.000002917 -0.000000839 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000056 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 86 DE= -1.46D-11 DEPred=-1.88D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00269 0.00321 0.00349 0.00399 0.00851 Eigenvalues --- 0.01022 0.01163 0.01452 0.01621 0.01650 Eigenvalues --- 0.01815 0.01890 0.02037 0.02065 0.02123 Eigenvalues --- 0.02125 0.02147 0.02170 0.02178 0.02190 Eigenvalues --- 0.02193 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02238 0.02242 0.02283 0.02314 0.02482 Eigenvalues --- 0.02498 0.02524 0.02902 0.03290 0.04367 Eigenvalues --- 0.04594 0.04934 0.04988 0.05450 0.05535 Eigenvalues --- 0.05652 0.05861 0.06008 0.06246 0.07158 Eigenvalues --- 0.07426 0.08281 0.08734 0.09316 0.12586 Eigenvalues --- 0.14813 0.15220 0.15864 0.15918 0.15988 Eigenvalues --- 0.16002 0.16003 0.16006 0.16011 0.16021 Eigenvalues --- 0.16053 0.16060 0.16216 0.16657 0.18475 Eigenvalues --- 0.19194 0.19888 0.21737 0.22023 0.22108 Eigenvalues --- 0.22829 0.22990 0.23319 0.23555 0.23921 Eigenvalues --- 0.24323 0.24646 0.24913 0.24982 0.25008 Eigenvalues --- 0.25087 0.25632 0.25900 0.26026 0.26687 Eigenvalues --- 0.27182 0.27950 0.29208 0.30634 0.30723 Eigenvalues --- 0.31194 0.33123 0.33834 0.34430 0.34499 Eigenvalues --- 0.34624 0.34636 0.34729 0.35016 0.35313 Eigenvalues --- 0.35374 0.35389 0.35439 0.35469 0.35496 Eigenvalues --- 0.35666 0.35966 0.36020 0.36234 0.36835 Eigenvalues --- 0.40482 0.41318 0.41372 0.42524 0.42744 Eigenvalues --- 0.43153 0.44049 0.45414 0.46221 0.46524 Eigenvalues --- 0.46631 0.46973 0.47095 0.47389 0.47754 Eigenvalues --- 0.47957 0.48203 0.49078 0.50349 0.51008 Eigenvalues --- 0.52215 0.52785 0.54152 0.55914 0.59026 Eigenvalues --- 0.65403 0.67615 1.26505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.89295056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69349505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 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0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.848521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974802 6.693974 2 9 0 -2.038125 10.787586 2.824717 3 9 0 2.440943 9.512462 0.035166 4 8 0 1.047969 8.396774 4.481103 5 7 0 1.087943 11.138991 5.108308 6 7 0 2.083360 10.848646 5.971072 7 7 0 2.747602 12.428236 4.491599 8 7 0 -0.526356 7.362085 6.472248 9 7 0 3.815188 4.285601 11.925228 10 6 0 3.051653 11.648985 5.561528 11 6 0 1.503437 12.072354 4.231493 12 6 0 -0.148078 10.400038 5.135559 13 6 0 -0.088705 9.166193 4.191895 14 6 0 -1.387570 8.313194 4.362778 15 6 0 -1.368396 7.090117 3.438881 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201035 7.295018 8.054206 18 6 0 -0.886082 7.039123 7.760471 19 6 0 3.019296 4.756712 11.220317 20 6 0 0.115069 6.461039 8.663560 21 6 0 -0.087275 6.431125 10.051187 22 6 0 0.859984 5.870685 10.893296 23 6 0 2.038726 5.334183 10.354919 24 6 0 2.256663 5.367983 8.970767 25 6 0 1.300293 5.927589 8.137030 26 6 0 0.048406 9.649377 2.757048 27 6 0 1.189590 9.340263 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366469 10.621247 0.122430 30 6 0 -0.777357 10.936644 0.850034 31 6 0 -0.915587 10.450051 2.140771 32 1 0 4.011455 11.675350 6.058962 33 1 0 0.873579 12.455469 3.441211 34 1 0 0.878918 7.970454 5.343521 35 1 0 -2.246650 8.942983 4.115818 36 1 0 -2.738712 7.101031 8.971625 37 1 0 -0.983909 6.867240 10.480750 38 1 0 0.701028 5.852567 11.966630 39 1 0 3.171249 4.953697 8.558865 40 1 0 1.460914 5.950231 7.064511 41 1 0 1.965242 8.729727 2.462909 42 1 0 0.512649 10.983697 -0.889366 43 1 0 -1.563615 11.555342 0.430268 44 1 0 -0.969565 11.061133 4.855778 45 1 0 -0.295169 10.072933 6.166295 46 1 0 -0.483385 6.483233 3.642203 47 1 0 -2.259507 6.476102 3.593538 48 1 0 -1.340537 7.402889 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733003 5.428590 0.000000 4 O 4.629168 4.240704 4.790772 0.000000 5 N 5.404229 3.887232 5.496633 2.813315 0.000000 6 N 5.880670 5.185549 6.094936 3.050200 1.348895 7 N 7.594302 5.326670 5.334377 4.375106 2.190194 8 N 2.554237 5.227235 7.407092 2.741120 4.327969 9 N 9.347170 12.623643 13.060712 8.942831 10.043765 10 C 7.166390 5.842772 5.956373 3.969754 2.078860 11 C 6.565014 4.021481 5.004111 3.712094 1.346330 12 C 4.052351 3.010392 5.788336 2.423202 1.440328 13 C 4.016546 2.880682 4.878260 1.402738 2.473105 14 C 2.852418 2.985208 5.901185 2.439844 3.830028 15 C 3.745351 3.807493 5.653679 2.938094 5.021351 16 C 1.737269 4.195221 7.175794 2.927355 4.236827 17 C 1.715935 6.290637 9.527330 4.953479 5.854214 18 C 2.542637 6.303954 8.767373 4.042032 5.266846 19 C 8.187102 11.508042 12.167961 7.909057 9.045456 20 C 3.981205 7.579401 9.442990 4.702160 5.955631 21 C 4.702655 8.660625 10.779944 6.014847 6.926557 22 C 6.077075 9.883162 11.561183 6.894394 7.827713 23 C 6.762002 10.152057 11.140786 6.697968 7.882051 24 C 6.290517 9.251553 9.851682 5.549018 7.041949 25 C 4.973160 7.936326 8.932671 4.418862 6.031333 26 C 5.250952 2.377754 3.626516 2.353828 2.971197 27 C 6.422945 3.628301 2.350528 2.641936 3.577593 28 C 7.600966 4.084810 1.343788 4.028589 4.582856 29 C 7.841913 3.621063 2.353818 4.940724 5.064342 30 C 6.917144 2.347579 3.612445 4.792433 4.653298 31 C 5.584529 1.357131 4.071725 3.680850 3.646238 32 H 7.950022 6.917072 6.590198 4.692648 3.120632 33 H 6.755080 3.411733 4.766453 4.193423 2.135012 34 H 4.103578 4.773860 5.744245 0.976776 3.184124 35 H 2.854104 2.261191 6.240958 3.359508 4.114244 36 H 2.453040 7.201803 10.606796 6.015205 6.773008 37 H 4.428905 8.665755 11.306504 6.516422 7.169628 38 H 6.780368 10.743925 12.600872 7.913689 8.667904 39 H 7.116238 9.698055 9.693767 5.743799 7.382708 40 H 4.909275 7.322508 7.941136 3.581912 5.557794 41 H 6.564034 4.515820 2.594784 2.241730 3.684066 42 H 8.880973 4.509914 2.595691 5.985038 6.027203 43 H 7.355694 2.558905 4.512865 5.762481 5.393344 44 H 4.124460 2.311246 6.104773 3.362980 2.074409 45 H 3.460567 3.835983 6.737298 2.730092 2.041768 46 H 4.225130 4.648973 5.544243 2.590451 5.127828 47 H 3.521554 4.385087 6.631419 3.926340 5.936538 48 H 4.645038 3.482842 4.929882 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383823 6.348831 0.000000 9 N 9.029106 11.077052 7.618972 0.000000 10 C 1.321310 1.358097 5.657656 9.762124 0.000000 11 C 2.204519 1.319944 5.597113 11.187996 2.084516 12 C 2.424593 3.593499 3.340508 9.959589 3.461156 13 C 3.273223 4.333058 2.940468 9.943087 4.231076 14 C 4.589388 5.835222 2.469041 10.024013 5.680775 15 C 5.696767 6.822402 3.159796 10.332131 6.695202 16 C 4.677204 6.377215 1.303263 8.881318 5.934405 17 C 5.943379 7.970640 2.304699 7.761207 7.263691 18 C 5.150922 7.275419 1.375945 6.857771 6.449181 19 C 8.095814 10.207926 6.473313 1.162879 8.917756 20 C 5.511329 7.742282 2.454619 5.390908 6.720187 21 C 6.393237 8.655107 3.724014 4.831616 7.565445 22 C 7.106689 9.356618 4.867430 3.508648 8.162102 23 C 7.044814 9.230743 5.076137 2.592529 7.992455 24 C 6.250270 8.375628 4.238423 3.511323 7.190682 25 C 5.433358 7.592252 2.857608 4.834383 6.514204 26 C 3.988639 4.244571 4.400542 11.270060 4.569796 27 C 4.324949 4.252576 5.167485 11.428362 4.621469 28 C 5.398136 4.793348 6.522822 12.739972 5.448424 29 C 6.099675 5.293830 7.193015 13.832574 6.152255 30 C 5.866555 5.283103 6.667065 13.710862 6.112849 31 C 4.880960 4.781063 5.333735 12.494650 5.373827 32 H 2.099694 2.149602 6.274296 9.437160 1.081367 33 H 3.231972 2.148492 6.090120 12.139948 3.144864 34 H 3.182529 4.908113 1.902349 8.094361 4.277838 35 H 5.081586 6.101701 3.318345 10.928127 6.122463 36 H 6.804433 8.862809 3.348067 7.720365 8.114245 37 H 6.752549 8.984363 4.064765 5.637615 7.959245 38 H 7.925803 10.163856 5.828666 3.486415 8.952610 39 H 6.529211 8.520027 4.881248 3.491906 7.336566 40 H 5.057422 7.088018 2.508654 5.651563 6.104523 41 H 4.100120 4.290297 4.914601 10.616403 4.393609 42 H 7.039247 6.003041 8.269763 14.831894 6.964423 43 H 6.670859 5.986897 7.427303 14.625825 6.902123 44 H 3.257204 3.977301 4.061080 10.898569 4.124784 45 H 2.509431 4.196488 2.737837 9.140763 3.748453 46 H 5.573925 6.819370 2.963677 9.587274 6.547159 47 H 6.605475 7.829786 3.475017 10.541217 7.670732 48 H 6.033847 6.809995 4.161057 11.277620 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744095 2.547243 1.563284 0.000000 15 C 5.805027 3.914520 2.552396 1.532929 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152565 4.730146 4.783375 3.914722 4.694305 18 C 6.595217 4.327882 4.230244 3.663204 4.348720 19 C 10.230352 8.882774 8.860130 8.893530 9.232950 20 C 7.284067 5.294502 5.230216 4.917837 5.467511 21 C 8.259701 6.318177 6.466211 6.131145 6.767432 22 C 9.124381 7.394779 7.527891 7.325640 7.875341 23 C 9.120626 7.595178 7.562614 7.517963 7.907172 24 C 8.244796 6.768544 6.539477 6.571778 6.834366 25 C 7.283723 5.577581 5.289798 5.211593 5.526842 26 C 3.187777 2.501882 1.520215 2.534913 3.003670 27 C 3.530554 3.554587 2.528351 3.632795 3.691465 28 C 4.168901 4.687582 3.803897 4.786313 4.704174 29 C 4.503644 5.044318 4.345678 5.136566 5.145627 30 C 4.233925 4.364591 3.844057 4.426536 4.674101 31 C 3.585341 3.091977 2.557174 3.118692 3.630327 32 H 3.128483 4.447562 5.156852 6.582598 7.538698 33 H 1.080761 2.852962 3.508398 4.808381 5.814934 34 H 4.295604 2.645911 1.921543 2.493250 3.074584 35 H 4.885642 2.750797 2.170792 1.093454 2.159325 36 H 8.073334 5.684209 5.842366 4.953422 5.699925 37 H 8.504899 6.461450 6.755461 6.299468 7.055878 38 H 9.958009 8.250091 8.488244 8.260477 8.862085 39 H 8.496059 7.238756 6.887876 7.048134 7.168466 40 H 6.745975 5.109843 4.582101 4.582228 4.738093 41 H 3.809765 3.794616 2.720035 3.876125 3.841090 42 H 5.328230 6.089084 5.429933 6.190916 6.118171 43 H 4.911560 5.047596 4.693957 5.099721 5.387773 44 H 2.743727 1.090947 2.192591 2.822933 4.235048 45 H 3.313024 1.091353 2.182443 2.746396 4.181841 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508133 2.174146 1.093166 48 H 5.768575 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217205 6.712438 27 C 4.871200 7.219543 6.525792 10.442680 7.322249 28 C 6.131964 8.520188 7.885136 11.776861 8.707320 29 C 6.577222 8.976020 8.528784 12.829394 9.503758 30 C 5.863390 8.196852 7.934521 12.654995 9.048682 31 C 4.511668 6.824611 6.573912 11.416461 7.715001 32 H 6.717558 7.858966 6.955257 8.688586 7.011048 33 H 5.681825 7.573851 7.147672 11.153002 7.986329 34 H 2.438420 4.158141 3.134365 7.031791 3.726185 35 H 2.120691 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892628 7.118908 6.249187 9.674093 6.856978 42 H 7.645506 10.047782 9.609151 13.845688 10.576904 43 H 6.507025 8.756774 8.636385 13.551738 9.826342 44 H 3.372590 5.092159 4.961932 9.806329 6.069308 45 H 2.548817 3.861780 3.477725 8.049287 4.410261 46 H 2.756492 4.803653 4.175082 8.525108 5.056942 47 H 2.704896 4.535592 4.423416 9.433441 5.598567 48 H 3.435119 5.728405 5.400110 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973708 9.007536 8.961581 7.862381 6.660566 27 C 8.639121 9.535580 9.288872 8.078756 7.007702 28 C 10.025485 10.920455 10.649298 9.419009 8.374437 29 C 10.786251 11.782315 11.638442 10.462442 9.334681 30 C 10.268258 11.367142 11.386867 10.303473 9.083368 31 C 8.911372 10.036430 10.117920 9.085122 7.830576 32 H 7.761401 8.185150 7.909318 7.165249 6.686219 33 H 8.994873 9.944502 9.993480 9.095129 8.052703 34 H 5.046303 5.933749 5.780068 4.672039 3.486337 35 H 6.797127 8.063770 8.385361 7.525356 6.151712 36 H 2.940128 4.261125 5.278179 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190137 8.970347 8.591795 7.330652 6.363158 42 H 11.865139 12.848916 12.675957 11.480421 10.375955 43 H 10.999966 12.151712 12.254729 11.216865 9.963321 44 H 7.014819 8.169432 8.490485 7.730048 6.501704 45 H 5.329012 6.429448 6.741468 6.042637 4.859339 46 H 6.421424 7.399878 7.262364 6.094689 4.867620 47 H 6.813357 7.961420 8.092902 7.109029 5.797961 48 H 7.821815 8.914310 8.894370 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454299 6.250332 7.045528 7.114164 33 H 3.003855 3.439691 3.809139 3.825682 3.427334 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759083 4.045830 5.007387 5.058865 4.098640 36 H 7.272074 8.294956 9.591125 10.017101 9.193425 37 H 8.274148 9.081157 10.453915 11.100039 10.457217 38 H 9.982890 10.554096 11.939662 12.772521 12.313089 39 H 8.090898 8.121519 9.406856 10.543308 10.526785 40 H 5.850906 6.085949 7.431137 8.438524 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959730 4.887290 4.937922 4.012284 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011964 4.752236 5.686135 6.010538 5.442428 48 H 2.666319 3.208601 3.972326 4.292069 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985626 4.160224 0.000000 34 H 4.430154 4.904171 4.871773 0.000000 35 H 2.818474 7.099685 4.746418 3.496033 0.000000 36 H 7.823061 8.658681 8.503183 5.196756 5.216682 37 H 9.077249 8.223369 9.177890 5.574793 6.812898 38 H 10.968036 8.931084 10.784751 6.955764 8.937266 39 H 9.386376 7.220531 9.367297 4.969309 8.062797 40 H 7.080915 6.347706 7.469363 2.716952 5.603337 41 H 3.370825 5.078905 4.003743 3.170886 4.529638 42 H 3.392104 7.810204 4.588059 6.932725 6.068783 43 H 2.137154 7.923257 3.976924 6.554193 4.568833 44 H 2.783451 5.160956 2.709677 3.634155 2.581676 45 H 4.090474 4.596332 3.803752 2.544770 3.047872 46 H 4.263419 7.280273 6.127752 2.638594 3.063296 47 H 4.439473 8.510902 6.752204 3.891688 2.521595 48 H 3.086876 7.768244 5.615343 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480206 0.000000 41 H 8.194096 8.743690 10.009845 7.271418 5.399508 42 H 11.085377 12.184599 13.843432 11.519467 9.460399 43 H 9.704458 11.105248 13.066671 11.492377 9.196642 44 H 5.979338 7.016356 8.971302 8.255905 6.075117 45 H 4.761615 5.418980 7.242084 6.629255 4.570261 46 H 5.819872 6.867584 8.431884 6.314221 3.971975 47 H 5.435438 7.015256 8.902933 7.514339 5.115244 48 H 6.733480 8.114479 9.912030 8.024158 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446838 5.933771 4.492469 0.000000 45 H 4.541885 7.159917 6.058753 1.774487 0.000000 46 H 3.526079 6.463852 6.099976 4.760914 4.392312 47 H 4.919923 6.935395 6.024054 4.927445 4.838894 48 H 3.562825 5.198337 4.597863 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695547396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151777917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3085 751. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000277 -0.000003280 -0.000002117 2 9 -0.000000283 -0.000001525 -0.000001088 3 9 0.000002593 0.000003069 0.000001478 4 8 0.000000851 0.000000799 0.000000225 5 7 -0.000002048 0.000000674 0.000000885 6 7 -0.000002408 0.000001656 0.000001700 7 7 -0.000002632 0.000002318 0.000002329 8 7 0.000000327 -0.000000963 -0.000000856 9 7 -0.000000332 0.000001700 0.000001155 10 6 -0.000002847 0.000002303 0.000002379 11 6 -0.000002523 0.000001416 0.000001835 12 6 -0.000001482 -0.000000593 0.000000047 13 6 0.000000216 0.000000167 -0.000000179 14 6 0.000000639 -0.000001634 -0.000001065 15 6 0.000002579 -0.000000937 -0.000001259 16 6 0.000000569 -0.000001689 -0.000001318 17 6 -0.000000673 -0.000002767 -0.000001985 18 6 -0.000000090 -0.000001632 -0.000000995 19 6 -0.000000122 0.000001031 0.000000979 20 6 -0.000000124 -0.000000929 -0.000000603 21 6 -0.000001033 -0.000001408 -0.000000751 22 6 -0.000000993 -0.000000774 -0.000000268 23 6 -0.000000304 0.000000454 0.000000306 24 6 0.000000716 0.000000894 0.000000573 25 6 0.000000551 0.000000338 -0.000000013 26 6 0.000000597 0.000000307 0.000000187 27 6 0.000001555 0.000001530 0.000000648 28 6 0.000001673 0.000001988 0.000001035 29 6 0.000001502 0.000001223 0.000000464 30 6 0.000000773 0.000000038 -0.000000165 31 6 0.000000172 -0.000000302 -0.000000261 32 1 -0.000003171 0.000003153 0.000002976 33 1 -0.000002293 0.000000963 0.000001169 34 1 0.000000554 0.000000509 0.000000317 35 1 0.000000478 -0.000001964 -0.000001501 36 1 -0.000000949 -0.000003514 -0.000002253 37 1 -0.000001660 -0.000002338 -0.000001180 38 1 -0.000001706 -0.000001138 -0.000000374 39 1 0.000001243 0.000001839 0.000000948 40 1 0.000001326 0.000000630 0.000000110 41 1 0.000001703 0.000002085 0.000001070 42 1 0.000001756 0.000001581 0.000000688 43 1 0.000000467 -0.000000570 -0.000000530 44 1 -0.000001898 -0.000000986 -0.000000286 45 1 -0.000001823 -0.000000667 -0.000000021 46 1 0.000002940 -0.000000333 -0.000000987 47 1 0.000002984 -0.000001911 -0.000002109 48 1 0.000002904 -0.000000812 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001493 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 0.000000054 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 87 DE= -1.68D-11 DEPred=-1.85D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00324 0.00359 0.00403 0.00857 Eigenvalues --- 0.01017 0.01161 0.01444 0.01627 0.01653 Eigenvalues --- 0.01818 0.01892 0.02044 0.02066 0.02123 Eigenvalues --- 0.02126 0.02146 0.02171 0.02185 0.02189 Eigenvalues --- 0.02192 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02238 0.02242 0.02276 0.02315 0.02483 Eigenvalues --- 0.02496 0.02519 0.02885 0.03302 0.04322 Eigenvalues --- 0.04629 0.04915 0.04970 0.05448 0.05532 Eigenvalues --- 0.05646 0.05895 0.05957 0.06226 0.07039 Eigenvalues --- 0.07424 0.08282 0.08785 0.09341 0.12597 Eigenvalues --- 0.14837 0.15334 0.15863 0.15919 0.15988 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16021 Eigenvalues --- 0.16049 0.16062 0.16226 0.16692 0.18462 Eigenvalues --- 0.19185 0.19920 0.21720 0.22027 0.22152 Eigenvalues --- 0.22803 0.22994 0.23313 0.23555 0.23921 Eigenvalues --- 0.24545 0.24654 0.24911 0.24982 0.25005 Eigenvalues --- 0.25066 0.25613 0.25899 0.26054 0.26840 Eigenvalues --- 0.27315 0.27887 0.29220 0.30703 0.30732 Eigenvalues --- 0.31201 0.33152 0.33827 0.34431 0.34496 Eigenvalues --- 0.34633 0.34637 0.34725 0.35015 0.35311 Eigenvalues --- 0.35373 0.35389 0.35440 0.35470 0.35497 Eigenvalues --- 0.35664 0.35990 0.36020 0.36236 0.36856 Eigenvalues --- 0.40696 0.41339 0.41462 0.42533 0.42754 Eigenvalues --- 0.43138 0.43997 0.45414 0.46186 0.46517 Eigenvalues --- 0.46642 0.46976 0.47088 0.47396 0.47760 Eigenvalues --- 0.47966 0.48270 0.49018 0.50220 0.50999 Eigenvalues --- 0.52209 0.52772 0.54102 0.55939 0.59014 Eigenvalues --- 0.65399 0.67514 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.36954329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62220769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D3 0.00793 0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.188255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974780 6.693968 2 9 0 -2.038124 10.787595 2.824721 3 9 0 2.440935 9.512458 0.035161 4 8 0 1.047963 8.396764 4.481095 5 7 0 1.087957 11.138978 5.108308 6 7 0 2.083374 10.848619 5.971068 7 7 0 2.747625 12.428210 4.491600 8 7 0 -0.526358 7.362091 6.472251 9 7 0 3.815202 4.285641 11.925237 10 6 0 3.051674 11.648950 5.561523 11 6 0 1.503455 12.072343 4.231499 12 6 0 -0.148071 10.400034 5.135558 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387577 8.313198 4.362780 15 6 0 -1.368414 7.090124 3.438878 16 6 0 -1.515887 7.867164 5.790907 17 6 0 -2.201044 7.294997 8.054199 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019306 4.756743 11.220325 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087295 6.431094 10.051184 22 6 0 0.859967 5.870663 10.893295 23 6 0 2.038732 5.334204 10.354925 24 6 0 2.256686 5.368036 8.970776 25 6 0 1.300312 5.927632 8.137037 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189583 9.340260 2.017444 28 6 0 1.330590 9.824670 0.724671 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777357 10.936652 0.850037 31 6 0 -0.915589 10.450056 2.140772 32 1 0 4.011478 11.675302 6.058952 33 1 0 0.873597 12.455469 3.441222 34 1 0 0.878915 7.970451 5.343517 35 1 0 -2.246655 8.942992 4.115826 36 1 0 -2.738725 7.101002 8.971615 37 1 0 -0.983947 6.867174 10.480745 38 1 0 0.700997 5.852519 11.966627 39 1 0 3.171289 4.953783 8.558877 40 1 0 1.460947 5.950299 7.064521 41 1 0 1.965233 8.729718 2.462902 42 1 0 0.512646 10.983704 -0.889365 43 1 0 -1.563613 11.555355 0.430273 44 1 0 -0.969552 11.061137 4.855778 45 1 0 -0.295165 10.072930 6.166294 46 1 0 -0.483406 6.483235 3.642193 47 1 0 -2.259528 6.476113 3.593538 48 1 0 -1.340560 7.402900 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878596 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240705 4.790770 0.000000 5 N 5.404249 3.887239 5.496630 2.813314 0.000000 6 N 5.880688 5.185554 6.094930 3.050195 1.348895 7 N 7.594323 5.326679 5.334372 4.375103 2.190194 8 N 2.554237 5.227235 7.407093 2.741120 4.327959 9 N 9.347172 12.623637 13.060710 8.942829 10.043735 10 C 7.166408 5.842779 5.956365 3.969748 2.078860 11 C 6.565035 4.021491 5.004111 3.712096 1.346330 12 C 4.052372 3.010394 5.788333 2.423203 1.440328 13 C 4.016554 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985210 5.901187 2.439843 3.830028 15 C 3.745338 3.807491 5.653683 2.938095 5.021352 16 C 1.737269 4.195225 7.175796 2.927355 4.236828 17 C 1.715935 6.290646 9.527334 4.953485 5.854229 18 C 2.542637 6.303958 8.767376 4.042036 5.266846 19 C 8.187104 11.508038 12.167959 7.909056 9.045429 20 C 3.981206 7.579403 9.442992 4.702163 5.955621 21 C 4.702655 8.660636 10.779957 6.014862 6.926573 22 C 6.077075 9.883170 11.561194 6.894407 7.827720 23 C 6.762003 10.152054 11.140786 6.697968 7.882028 24 C 6.290519 9.251541 9.851670 5.549004 7.041900 25 C 4.973162 7.936315 8.932659 4.418847 6.031287 26 C 5.250958 2.377754 3.626516 2.353828 2.971199 27 C 6.422949 3.628301 2.350528 2.641934 3.577591 28 C 7.600971 4.084809 1.343788 4.028587 4.582854 29 C 7.841920 3.621063 2.353818 4.940723 5.064342 30 C 6.917152 2.347579 3.612445 4.792432 4.653301 31 C 5.584539 1.357130 4.071725 3.680850 3.646242 32 H 7.950040 6.917078 6.590187 4.692640 3.120632 33 H 6.755103 3.411745 4.766457 4.193427 2.135012 34 H 4.103585 4.773861 5.744244 0.976776 3.184114 35 H 2.854103 2.261194 6.240963 3.359508 4.114245 36 H 2.453039 7.201813 10.606800 6.015212 6.773026 37 H 4.428904 8.665777 11.306528 6.516449 7.169670 38 H 6.780367 10.743938 12.600890 7.913707 8.667925 39 H 7.116241 9.698036 9.693744 5.743774 7.382637 40 H 4.909279 7.322489 7.941112 3.581876 5.557723 41 H 6.564037 4.515821 2.594784 2.241728 3.684063 42 H 8.880980 4.509914 2.595691 5.985037 6.027203 43 H 7.355704 2.558905 4.512865 5.762481 5.393348 44 H 4.124488 2.311248 6.104766 3.362980 2.074409 45 H 3.460588 3.835983 6.737297 2.730096 2.041769 46 H 4.225118 4.648970 5.544244 2.590451 5.127828 47 H 3.521533 4.385085 6.631424 3.926340 5.936539 48 H 4.645026 3.482837 4.929889 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383807 6.348820 0.000000 9 N 9.029066 11.077008 7.618973 0.000000 10 C 1.321310 1.358097 5.657640 9.762077 0.000000 11 C 2.204519 1.319944 5.597105 11.187963 2.084516 12 C 2.424593 3.593499 3.340501 9.959572 3.461156 13 C 3.273220 4.333058 2.940466 9.943082 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680772 15 C 5.696763 6.822402 3.159806 10.332148 6.695199 16 C 4.677201 6.377215 1.303263 8.881318 5.934402 17 C 5.943392 7.970654 2.304699 7.761210 7.263703 18 C 5.150918 7.275417 1.375945 6.857772 6.449176 19 C 8.095778 10.207887 6.473313 1.162879 8.917713 20 C 5.511315 7.742269 2.454619 5.390909 6.720171 21 C 6.393253 8.655123 3.724017 4.831616 7.565461 22 C 7.106694 9.356622 4.867432 3.508648 8.162106 23 C 7.044783 9.230712 5.076138 2.592529 7.992420 24 C 6.250207 8.375566 4.238422 3.511323 7.190612 25 C 5.433298 7.592196 2.857606 4.834383 6.514140 26 C 3.988638 4.244573 4.400542 11.270056 4.569795 27 C 4.324945 4.252573 5.167486 11.428359 4.621463 28 C 5.398132 4.793346 6.522823 12.739969 5.448418 29 C 6.099674 5.293832 7.193016 13.832570 6.152254 30 C 5.866557 5.283108 6.667066 13.710857 6.112851 31 C 4.880962 4.781069 5.333735 12.494645 5.373830 32 H 2.099694 2.149602 6.274278 9.437103 1.081367 33 H 3.231972 2.148492 6.090116 12.139919 3.144864 34 H 3.182513 4.908101 1.902350 8.094358 4.277821 35 H 5.081583 6.101704 3.318344 10.928126 6.122462 36 H 6.804451 8.862828 3.348067 7.720369 8.114263 37 H 6.752596 8.984410 4.064770 5.637614 7.959294 38 H 7.925826 10.163879 5.828669 3.486415 8.952633 39 H 6.529120 8.519935 4.881245 3.491907 7.336463 40 H 5.057331 7.087934 2.508650 5.651563 6.104428 41 H 4.100112 4.290291 4.914601 10.616402 4.393599 42 H 7.039245 6.003042 8.269764 14.831890 6.964422 43 H 6.670862 5.986905 7.427305 14.625819 6.902127 44 H 3.257206 3.977300 4.061077 10.898553 4.124785 45 H 2.509433 4.196489 2.737829 9.140747 3.748455 46 H 5.573920 6.819368 2.963690 9.587297 6.547154 47 H 6.605471 7.829787 3.475028 10.541239 7.670728 48 H 6.033845 6.809997 4.161065 11.277638 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805031 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152579 4.730161 4.783381 3.914721 4.694298 18 C 6.595218 4.327885 4.230247 3.663205 4.348724 19 C 10.230323 8.882759 8.860126 8.893532 9.232967 20 C 7.284058 5.294498 5.230217 4.917839 5.467519 21 C 8.259717 6.318193 6.466224 6.131150 6.767436 22 C 9.124387 7.394788 7.527900 7.325645 7.875348 23 C 9.120602 7.595165 7.562611 7.517965 7.907187 24 C 8.244746 6.768513 6.539463 6.571778 6.834386 25 C 7.283678 5.577551 5.289782 5.211592 5.526861 26 C 3.187783 2.501881 1.520215 2.534914 3.003670 27 C 3.530557 3.554585 2.528351 3.632796 3.691468 28 C 4.168903 4.687580 3.803897 4.786315 4.704177 29 C 4.503648 5.044317 4.345678 5.136569 5.145629 30 C 4.233932 4.364591 3.844057 4.426538 4.674101 31 C 3.585349 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508404 4.808387 5.814942 34 H 4.295596 2.645907 1.921542 2.493253 3.074592 35 H 4.885647 2.750797 2.170792 1.093454 2.159325 36 H 8.073352 5.684227 5.842374 4.953421 5.699916 37 H 8.504942 6.461487 6.755486 6.299476 7.055878 38 H 9.958030 8.250110 8.488259 8.260483 8.862090 39 H 8.495985 7.238710 6.887852 7.048132 7.168490 40 H 6.745906 5.109793 4.582072 4.582225 4.738119 41 H 3.809765 3.794614 2.720035 3.876126 3.841094 42 H 5.328234 6.089082 5.429933 6.190919 6.118173 43 H 4.911568 5.047597 4.693958 5.099724 5.387773 44 H 2.743725 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960958 4.205224 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217202 6.712439 27 C 4.871201 7.219548 6.525795 10.442678 7.322250 28 C 6.131966 8.520192 7.885139 11.776858 8.707322 29 C 6.577225 8.976026 8.528788 12.829392 9.503760 30 C 5.863394 8.196859 7.934524 12.654991 9.048683 31 C 4.511671 6.824618 6.573916 11.416457 7.715002 32 H 6.717553 7.858977 6.955251 8.688535 7.011029 33 H 5.681830 7.573866 7.147674 11.152977 7.986323 34 H 2.438422 4.158147 3.134370 7.031789 3.726187 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679262 4.596060 2.151553 41 H 4.892628 7.118911 6.249190 9.674092 6.856980 42 H 7.645509 10.047787 9.609155 13.845685 10.576906 43 H 6.507029 8.756781 8.636389 13.551734 9.826343 44 H 3.372597 5.092179 4.961939 9.806316 6.069307 45 H 2.548819 3.861797 3.477729 8.049273 4.410257 46 H 2.756492 4.803649 4.175088 8.525130 5.056955 47 H 2.704895 4.535581 4.423419 9.433461 5.598576 48 H 3.435119 5.728400 5.400114 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961579 7.862368 6.660553 27 C 8.639135 9.535590 9.288871 8.078743 7.007689 28 C 10.025498 10.920466 10.649298 9.418996 8.374425 29 C 10.786264 11.782324 11.638440 10.462429 9.334670 30 C 10.268270 11.367151 11.386865 10.303461 9.083357 31 C 8.911383 10.036439 10.117918 9.085109 7.830564 32 H 7.761416 8.185153 7.909276 7.165168 6.686148 33 H 8.994888 9.944509 9.993460 9.095087 8.052666 34 H 5.046317 5.933760 5.780068 4.672026 3.486322 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190151 8.970358 8.591795 7.330639 6.363145 42 H 11.865151 12.848926 12.675956 11.480409 10.375944 43 H 10.999978 12.151720 12.254727 11.216853 9.963310 44 H 7.014837 8.169442 8.490475 7.730021 6.501678 45 H 5.329030 6.429457 6.741456 6.042606 4.859308 46 H 6.421432 7.399890 7.262384 6.094716 4.867645 47 H 6.813356 7.961424 8.092919 7.109058 5.797989 48 H 7.821820 8.914318 8.894385 7.769392 6.492926 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454292 6.250324 7.045525 7.114165 33 H 3.003864 3.439698 3.809146 3.825691 3.427345 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058870 4.098646 36 H 7.272080 8.294960 9.591130 10.017107 9.193432 37 H 8.274172 9.081181 10.453939 11.100063 10.457240 38 H 9.982905 10.554112 11.939679 12.772538 12.313103 39 H 8.090875 8.121495 9.406832 10.543285 10.526763 40 H 5.850880 6.085923 7.431113 8.438502 8.276082 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452595 4.467017 5.684714 6.104646 5.407505 46 H 3.330279 3.687993 4.792463 5.498563 5.264548 47 H 4.011964 4.752239 5.686139 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985639 4.160225 0.000000 34 H 4.430154 4.904153 4.871770 0.000000 35 H 2.818478 7.099683 4.746426 3.496034 0.000000 36 H 7.823068 8.658699 8.503201 5.196764 5.216679 37 H 9.077272 8.223419 9.177930 5.574817 6.812903 38 H 10.968050 8.931109 10.784770 6.955780 8.937268 39 H 9.386355 7.220413 9.367234 4.969286 8.062792 40 H 7.080893 6.347601 7.469305 2.716916 5.603332 41 H 3.370826 5.078893 4.003748 3.170885 4.529641 42 H 3.392104 7.810201 4.588068 6.932725 6.068788 43 H 2.137154 7.923261 3.976935 6.554193 4.568839 44 H 2.783448 5.160958 2.709673 3.634152 2.581678 45 H 4.090474 4.596335 3.803750 2.544768 3.047867 46 H 4.263416 7.280265 6.127759 2.638605 3.063296 47 H 4.439474 8.510896 6.752212 3.891696 2.521595 48 H 3.086874 7.768240 5.615352 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743714 10.009863 7.271394 5.399479 42 H 11.085383 12.184622 13.843449 11.519445 9.460378 43 H 9.704466 11.105271 13.066685 11.492357 9.196623 44 H 5.979361 7.016394 8.971322 8.255863 6.075075 45 H 4.761634 5.419020 7.242104 6.629210 4.570211 46 H 5.819866 6.867586 8.431892 6.314253 3.972009 47 H 5.435423 7.015244 8.902932 7.514376 5.115284 48 H 6.733472 8.114481 9.912037 8.024181 5.638491 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526080 6.463851 6.099974 4.760915 4.392315 47 H 4.919926 6.935398 6.024055 4.927447 4.838893 48 H 3.562831 5.198340 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695345178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151575989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 -0.000011 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1323 702. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000212 -0.000003219 -0.000002236 2 9 -0.000000326 -0.000001571 -0.000000966 3 9 0.000002514 0.000003093 0.000001525 4 8 0.000000684 0.000000859 0.000000460 5 7 -0.000002133 0.000000956 0.000001076 6 7 -0.000002267 0.000001336 0.000001604 7 7 -0.000003062 0.000002537 0.000002395 8 7 0.000000426 -0.000001068 -0.000000659 9 7 -0.000000261 0.000001627 0.000001234 10 6 -0.000002897 0.000002257 0.000002483 11 6 -0.000002291 0.000001159 0.000001334 12 6 -0.000001565 -0.000000437 0.000000132 13 6 0.000000427 0.000000023 -0.000000111 14 6 0.000000844 -0.000001424 -0.000001082 15 6 0.000002575 -0.000001011 -0.000001378 16 6 0.000000183 -0.000001627 -0.000001353 17 6 -0.000000454 -0.000002858 -0.000001880 18 6 -0.000000114 -0.000001598 -0.000001087 19 6 -0.000000260 0.000001131 0.000000823 20 6 -0.000000131 -0.000000920 -0.000000637 21 6 -0.000000989 -0.000001384 -0.000000773 22 6 -0.000000975 -0.000000763 -0.000000282 23 6 -0.000000255 0.000000433 0.000000331 24 6 0.000000557 0.000000940 0.000000493 25 6 0.000000609 0.000000234 0.000000066 26 6 0.000000663 0.000000363 0.000000023 27 6 0.000001445 0.000001537 0.000000688 28 6 0.000001802 0.000001925 0.000000970 29 6 0.000001467 0.000001233 0.000000463 30 6 0.000000746 0.000000030 -0.000000134 31 6 0.000000338 -0.000000351 -0.000000294 32 1 -0.000003159 0.000003160 0.000003011 33 1 -0.000002204 0.000000900 0.000001240 34 1 0.000000562 0.000000521 0.000000203 35 1 0.000000451 -0.000001951 -0.000001549 36 1 -0.000000915 -0.000003538 -0.000002245 37 1 -0.000001673 -0.000002274 -0.000001198 38 1 -0.000001685 -0.000001124 -0.000000369 39 1 0.000001228 0.000001821 0.000000983 40 1 0.000001282 0.000000636 0.000000145 41 1 0.000001662 0.000002144 0.000001063 42 1 0.000001779 0.000001584 0.000000656 43 1 0.000000437 -0.000000562 -0.000000516 44 1 -0.000001890 -0.000001021 -0.000000247 45 1 -0.000001810 -0.000000705 -0.000000040 46 1 0.000002944 -0.000000311 -0.000000975 47 1 0.000002983 -0.000001907 -0.000002085 48 1 0.000002919 -0.000000818 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001491 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 0.000000038 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 88 DE= -2.59D-11 DEPred=-1.19D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00267 0.00320 0.00347 0.00400 0.00852 Eigenvalues --- 0.01022 0.01165 0.01451 0.01622 0.01651 Eigenvalues --- 0.01815 0.01890 0.02039 0.02066 0.02124 Eigenvalues --- 0.02125 0.02147 0.02171 0.02180 0.02190 Eigenvalues --- 0.02193 0.02200 0.02216 0.02219 0.02223 Eigenvalues --- 0.02238 0.02242 0.02282 0.02314 0.02483 Eigenvalues --- 0.02500 0.02525 0.02940 0.03302 0.04362 Eigenvalues --- 0.04601 0.04933 0.04990 0.05450 0.05536 Eigenvalues --- 0.05651 0.05867 0.06022 0.06245 0.07148 Eigenvalues --- 0.07433 0.08281 0.08727 0.09320 0.12596 Eigenvalues --- 0.14835 0.15239 0.15869 0.15919 0.15988 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16021 Eigenvalues --- 0.16053 0.16061 0.16219 0.16674 0.18491 Eigenvalues --- 0.19200 0.19893 0.21744 0.22022 0.22117 Eigenvalues --- 0.22830 0.22993 0.23315 0.23559 0.23924 Eigenvalues --- 0.24339 0.24658 0.24913 0.24985 0.25006 Eigenvalues --- 0.25086 0.25647 0.25903 0.26028 0.26708 Eigenvalues --- 0.27243 0.27921 0.29209 0.30627 0.30735 Eigenvalues --- 0.31198 0.33133 0.33833 0.34430 0.34497 Eigenvalues --- 0.34631 0.34640 0.34728 0.35016 0.35313 Eigenvalues --- 0.35373 0.35389 0.35440 0.35470 0.35498 Eigenvalues --- 0.35665 0.35976 0.36021 0.36227 0.36850 Eigenvalues --- 0.40541 0.41322 0.41409 0.42529 0.42745 Eigenvalues --- 0.43141 0.44036 0.45414 0.46249 0.46523 Eigenvalues --- 0.46656 0.46982 0.47100 0.47395 0.47755 Eigenvalues --- 0.47955 0.48210 0.49048 0.50369 0.51012 Eigenvalues --- 0.52210 0.52780 0.54154 0.55937 0.59026 Eigenvalues --- 0.65419 0.67593 1.26522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.98636899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67362401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -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=-1.001536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974802 6.693974 2 9 0 -2.038126 10.787585 2.824717 3 9 0 2.440943 9.512463 0.035166 4 8 0 1.047969 8.396773 4.481103 5 7 0 1.087944 11.138991 5.108308 6 7 0 2.083360 10.848645 5.971072 7 7 0 2.747602 12.428235 4.491599 8 7 0 -0.526356 7.362085 6.472248 9 7 0 3.815189 4.285602 11.925228 10 6 0 3.051654 11.648984 5.561528 11 6 0 1.503438 12.072353 4.231493 12 6 0 -0.148078 10.400038 5.135558 13 6 0 -0.088705 9.166193 4.191895 14 6 0 -1.387570 8.313194 4.362778 15 6 0 -1.368396 7.090117 3.438881 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201035 7.295018 8.054206 18 6 0 -0.886082 7.039123 7.760471 19 6 0 3.019296 4.756712 11.220317 20 6 0 0.115069 6.461039 8.663560 21 6 0 -0.087275 6.431124 10.051187 22 6 0 0.859984 5.870685 10.893296 23 6 0 2.038727 5.334183 10.354920 24 6 0 2.256663 5.367984 8.970767 25 6 0 1.300293 5.927589 8.137030 26 6 0 0.048406 9.649377 2.757047 27 6 0 1.189590 9.340264 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366469 10.621247 0.122430 30 6 0 -0.777357 10.936644 0.850034 31 6 0 -0.915588 10.450051 2.140771 32 1 0 4.011455 11.675348 6.058961 33 1 0 0.873580 12.455469 3.441212 34 1 0 0.878918 7.970454 5.343521 35 1 0 -2.246651 8.942983 4.115818 36 1 0 -2.738712 7.101031 8.971625 37 1 0 -0.983910 6.867238 10.480750 38 1 0 0.701027 5.852566 11.966630 39 1 0 3.171250 4.953699 8.558865 40 1 0 1.460914 5.950232 7.064512 41 1 0 1.965242 8.729727 2.462909 42 1 0 0.512649 10.983698 -0.889366 43 1 0 -1.563615 11.555342 0.430268 44 1 0 -0.969564 11.061133 4.855777 45 1 0 -0.295170 10.072933 6.166294 46 1 0 -0.483385 6.483233 3.642203 47 1 0 -2.259507 6.476102 3.593539 48 1 0 -1.340538 7.402889 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240704 4.790772 0.000000 5 N 5.404228 3.887233 5.496633 2.813315 0.000000 6 N 5.880670 5.185549 6.094935 3.050200 1.348895 7 N 7.594302 5.326671 5.334376 4.375106 2.190194 8 N 2.554237 5.227235 7.407093 2.741120 4.327969 9 N 9.347171 12.623643 13.060712 8.942831 10.043765 10 C 7.166389 5.842773 5.956372 3.969753 2.078860 11 C 6.565014 4.021482 5.004110 3.712094 1.346330 12 C 4.052351 3.010392 5.788335 2.423202 1.440328 13 C 4.016546 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901185 2.439844 3.830028 15 C 3.745351 3.807493 5.653680 2.938094 5.021351 16 C 1.737269 4.195221 7.175795 2.927355 4.236827 17 C 1.715935 6.290637 9.527330 4.953479 5.854214 18 C 2.542637 6.303954 8.767374 4.042032 5.266846 19 C 8.187102 11.508043 12.167961 7.909057 9.045456 20 C 3.981205 7.579402 9.442990 4.702161 5.955631 21 C 4.702655 8.660625 10.779945 6.014848 6.926558 22 C 6.077075 9.883163 11.561184 6.894395 7.827714 23 C 6.762002 10.152057 11.140786 6.697968 7.882050 24 C 6.290517 9.251552 9.851682 5.549018 7.041948 25 C 4.973160 7.936326 8.932671 4.418862 6.031332 26 C 5.250952 2.377754 3.626516 2.353828 2.971197 27 C 6.422945 3.628301 2.350528 2.641936 3.577592 28 C 7.600967 4.084810 1.343788 4.028589 4.582855 29 C 7.841913 3.621063 2.353818 4.940724 5.064342 30 C 6.917144 2.347579 3.612445 4.792433 4.653298 31 C 5.584529 1.357130 4.071725 3.680850 3.646238 32 H 7.950022 6.917073 6.590197 4.692648 3.120632 33 H 6.755081 3.411734 4.766452 4.193423 2.135012 34 H 4.103578 4.773861 5.744245 0.976776 3.184123 35 H 2.854103 2.261191 6.240959 3.359508 4.114244 36 H 2.453040 7.201803 10.606796 6.015205 6.773008 37 H 4.428905 8.665756 11.306505 6.516423 7.169629 38 H 6.780368 10.743926 12.600873 7.913689 8.667905 39 H 7.116238 9.698055 9.693767 5.743799 7.382706 40 H 4.909275 7.322508 7.941136 3.581911 5.557792 41 H 6.564034 4.515820 2.594784 2.241730 3.684065 42 H 8.880974 4.509914 2.595691 5.985038 6.027203 43 H 7.355694 2.558905 4.512865 5.762481 5.393344 44 H 4.124461 2.311246 6.104772 3.362980 2.074409 45 H 3.460567 3.835983 6.737298 2.730092 2.041768 46 H 4.225130 4.648972 5.544244 2.590451 5.127828 47 H 3.521554 4.385086 6.631420 3.926340 5.936538 48 H 4.645038 3.482842 4.929883 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383822 6.348831 0.000000 9 N 9.029105 11.077051 7.618972 0.000000 10 C 1.321310 1.358097 5.657655 9.762123 0.000000 11 C 2.204519 1.319944 5.597113 11.187995 2.084516 12 C 2.424593 3.593499 3.340508 9.959590 3.461156 13 C 3.273222 4.333058 2.940468 9.943087 4.231075 14 C 4.589388 5.835222 2.469041 10.024013 5.680775 15 C 5.696766 6.822402 3.159797 10.332131 6.695202 16 C 4.677203 6.377215 1.303263 8.881318 5.934404 17 C 5.943379 7.970640 2.304699 7.761207 7.263690 18 C 5.150921 7.275418 1.375945 6.857771 6.449180 19 C 8.095814 10.207925 6.473312 1.162879 8.917755 20 C 5.511329 7.742281 2.454619 5.390908 6.720186 21 C 6.393237 8.655108 3.724014 4.831616 7.565446 22 C 7.106689 9.356618 4.867430 3.508648 8.162102 23 C 7.044814 9.230742 5.076137 2.592529 7.992454 24 C 6.250269 8.375627 4.238423 3.511323 7.190680 25 C 5.433356 7.592251 2.857608 4.834383 6.514202 26 C 3.988638 4.244571 4.400542 11.270060 4.569796 27 C 4.324949 4.252575 5.167485 11.428362 4.621468 28 C 5.398136 4.793347 6.522822 12.739972 5.448423 29 C 6.099675 5.293830 7.193015 13.832574 6.152255 30 C 5.866555 5.283103 6.667066 13.710862 6.112849 31 C 4.880960 4.781064 5.333735 12.494650 5.373828 32 H 2.099694 2.149602 6.274295 9.437158 1.081367 33 H 3.231973 2.148492 6.090121 12.139947 3.144864 34 H 3.182528 4.908112 1.902349 8.094361 4.277836 35 H 5.081585 6.101702 3.318345 10.928127 6.122462 36 H 6.804433 8.862809 3.348067 7.720365 8.114245 37 H 6.752551 8.984364 4.064765 5.637615 7.959247 38 H 7.925804 10.163857 5.828666 3.486415 8.952610 39 H 6.529209 8.520025 4.881248 3.491906 7.336564 40 H 5.057420 7.088016 2.508654 5.651563 6.104521 41 H 4.100119 4.290296 4.914601 10.616403 4.393608 42 H 7.039246 6.003040 8.269763 14.831894 6.964423 43 H 6.670859 5.986898 7.427304 14.625825 6.902123 44 H 3.257205 3.977301 4.061080 10.898570 4.124784 45 H 2.509431 4.196488 2.737837 9.140764 3.748453 46 H 5.573925 6.819370 2.963677 9.587274 6.547159 47 H 6.605475 7.829786 3.475018 10.541217 7.670731 48 H 6.033847 6.809995 4.161057 11.277621 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805027 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152565 4.730146 4.783375 3.914722 4.694305 18 C 6.595217 4.327882 4.230244 3.663204 4.348720 19 C 10.230352 8.882774 8.860130 8.893530 9.232951 20 C 7.284067 5.294502 5.230216 4.917837 5.467511 21 C 8.259701 6.318178 6.466212 6.131145 6.767432 22 C 9.124382 7.394780 7.527892 7.325640 7.875341 23 C 9.120626 7.595178 7.562614 7.517963 7.907173 24 C 8.244795 6.768544 6.539477 6.571778 6.834367 25 C 7.283723 5.577581 5.289798 5.211593 5.526842 26 C 3.187777 2.501882 1.520215 2.534913 3.003670 27 C 3.530554 3.554587 2.528351 3.632795 3.691466 28 C 4.168901 4.687582 3.803897 4.786313 4.704175 29 C 4.503643 5.044318 4.345678 5.136567 5.145628 30 C 4.233925 4.364591 3.844057 4.426536 4.674101 31 C 3.585341 3.091977 2.557174 3.118692 3.630327 32 H 3.128483 4.447562 5.156851 6.582598 7.538698 33 H 1.080761 2.852962 3.508398 4.808381 5.814934 34 H 4.295603 2.645911 1.921543 2.493250 3.074584 35 H 4.885643 2.750797 2.170792 1.093454 2.159325 36 H 8.073334 5.684209 5.842366 4.953422 5.699925 37 H 8.504900 6.461452 6.755463 6.299469 7.055879 38 H 9.958010 8.250092 8.488245 8.260478 8.862085 39 H 8.496057 7.238755 6.887876 7.048134 7.168466 40 H 6.745974 5.109842 4.582100 4.582228 4.738094 41 H 3.809764 3.794616 2.720035 3.876126 3.841091 42 H 5.328230 6.089083 5.429933 6.190916 6.118172 43 H 4.911561 5.047596 4.693957 5.099721 5.387773 44 H 2.743727 1.090947 2.192590 2.822933 4.235048 45 H 3.313024 1.091353 2.182443 2.746396 4.181841 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508133 2.174146 1.093166 48 H 5.768575 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720222 10.217206 6.712438 27 C 4.871201 7.219544 6.525793 10.442680 7.322249 28 C 6.131965 8.520188 7.885136 11.776861 8.707321 29 C 6.577222 8.976021 8.528784 12.829395 9.503759 30 C 5.863390 8.196852 7.934521 12.654995 9.048682 31 C 4.511668 6.824611 6.573912 11.416461 7.715001 32 H 6.717558 7.858965 6.955256 8.688585 7.011047 33 H 5.681825 7.573852 7.147672 11.153002 7.986329 34 H 2.438420 4.158141 3.134366 7.031791 3.726185 35 H 2.120691 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892628 7.118908 6.249188 9.674093 6.856978 42 H 7.645507 10.047782 9.609152 13.845688 10.576904 43 H 6.507026 8.756774 8.636386 13.551738 9.826342 44 H 3.372591 5.092160 4.961933 9.806330 6.069308 45 H 2.548817 3.861780 3.477726 8.049288 4.410262 46 H 2.756492 4.803653 4.175082 8.525108 5.056942 47 H 2.704896 4.535592 4.423417 9.433441 5.598567 48 H 3.435119 5.728405 5.400110 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007536 8.961581 7.862381 6.660566 27 C 8.639122 9.535580 9.288872 8.078756 7.007702 28 C 10.025486 10.920456 10.649299 9.419009 8.374437 29 C 10.786252 11.782315 11.638442 10.462442 9.334681 30 C 10.268258 11.367142 11.386867 10.303473 9.083368 31 C 8.911372 10.036431 10.117920 9.085122 7.830576 32 H 7.761401 8.185150 7.909317 7.165247 6.686217 33 H 8.994873 9.944503 9.993480 9.095128 8.052702 34 H 5.046303 5.933750 5.780068 4.672039 3.486337 35 H 6.797127 8.063770 8.385361 7.525356 6.151711 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190138 8.970348 8.591795 7.330652 6.363158 42 H 11.865139 12.848917 12.675957 11.480421 10.375956 43 H 10.999967 12.151712 12.254729 11.216865 9.963321 44 H 7.014820 8.169433 8.490485 7.730048 6.501704 45 H 5.329013 6.429449 6.741469 6.042638 4.859339 46 H 6.421425 7.399879 7.262364 6.094690 4.867620 47 H 6.813357 7.961420 8.092902 7.109030 5.797962 48 H 7.821815 8.914310 8.894370 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454299 6.250331 7.045527 7.114164 33 H 3.003855 3.439691 3.809139 3.825682 3.427334 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058865 4.098641 36 H 7.272074 8.294956 9.591125 10.017101 9.193425 37 H 8.274149 9.081158 10.453916 11.100040 10.457218 38 H 9.982890 10.554096 11.939663 12.772522 12.313089 39 H 8.090898 8.121518 9.406855 10.543307 10.526785 40 H 5.850905 6.085949 7.431137 8.438524 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959729 4.887289 4.937920 4.012283 45 H 3.452595 4.467017 5.684715 6.104647 5.407506 46 H 3.330280 3.687993 4.792464 5.498565 5.264550 47 H 4.011964 4.752237 5.686136 6.010539 5.442428 48 H 2.666319 3.208602 3.972327 4.292070 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985627 4.160225 0.000000 34 H 4.430154 4.904170 4.871773 0.000000 35 H 2.818474 7.099684 4.746419 3.496033 0.000000 36 H 7.823061 8.658681 8.503183 5.196757 5.216681 37 H 9.077250 8.223370 9.177891 5.574794 6.812898 38 H 10.968036 8.931085 10.784752 6.955765 8.937266 39 H 9.386376 7.220529 9.367295 4.969309 8.062797 40 H 7.080914 6.347704 7.469362 2.716951 5.603337 41 H 3.370825 5.078904 4.003743 3.170886 4.529638 42 H 3.392104 7.810204 4.588059 6.932725 6.068783 43 H 2.137154 7.923257 3.976924 6.554193 4.568834 44 H 2.783450 5.160956 2.709677 3.634155 2.581676 45 H 4.090474 4.596333 3.803752 2.544770 3.047871 46 H 4.263418 7.280273 6.127753 2.638595 3.063296 47 H 4.439473 8.510902 6.752205 3.891689 2.521595 48 H 3.086876 7.768244 5.615344 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194096 8.743691 10.009845 7.271418 5.399507 42 H 11.085377 12.184600 13.843433 11.519467 9.460399 43 H 9.704458 11.105249 13.066672 11.492377 9.196642 44 H 5.979339 7.016358 8.971303 8.255905 6.075117 45 H 4.761615 5.418982 7.242085 6.629255 4.570261 46 H 5.819872 6.867584 8.431884 6.314222 3.971975 47 H 5.435438 7.015256 8.902933 7.514339 5.115245 48 H 6.733480 8.114480 9.912030 8.024159 5.638469 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933770 4.492468 0.000000 45 H 4.541886 7.159917 6.058753 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392313 47 H 4.919924 6.935395 6.024054 4.927445 4.838894 48 H 3.562826 5.198338 4.597863 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695518959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151749490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000003 0.000011 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3496 3326. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000285 -0.000003294 -0.000002131 2 9 -0.000000317 -0.000001510 -0.000001064 3 9 0.000002564 0.000003074 0.000001502 4 8 0.000000805 0.000000812 0.000000264 5 7 -0.000002021 0.000000630 0.000000962 6 7 -0.000002466 0.000001694 0.000001613 7 7 -0.000002612 0.000002372 0.000002310 8 7 0.000000345 -0.000000947 -0.000000877 9 7 -0.000000313 0.000001684 0.000001177 10 6 -0.000002830 0.000002250 0.000002427 11 6 -0.000002580 0.000001367 0.000001821 12 6 -0.000001455 -0.000000512 0.000000071 13 6 0.000000206 0.000000121 -0.000000134 14 6 0.000000705 -0.000001563 -0.000001090 15 6 0.000002586 -0.000000976 -0.000001281 16 6 0.000000550 -0.000001701 -0.000001305 17 6 -0.000000661 -0.000002772 -0.000001952 18 6 -0.000000134 -0.000001617 -0.000001049 19 6 -0.000000369 0.000001179 0.000000748 20 6 -0.000000136 -0.000000928 -0.000000584 21 6 -0.000000989 -0.000001439 -0.000000644 22 6 -0.000000829 -0.000000855 -0.000000343 23 6 -0.000000233 0.000000419 0.000000388 24 6 0.000000685 0.000000888 0.000000767 25 6 0.000000656 0.000000279 -0.000000006 26 6 0.000000620 0.000000298 0.000000178 27 6 0.000001543 0.000001523 0.000000651 28 6 0.000001687 0.000001999 0.000000977 29 6 0.000001497 0.000001212 0.000000493 30 6 0.000000789 0.000000034 -0.000000178 31 6 0.000000205 -0.000000303 -0.000000315 32 1 -0.000003162 0.000003157 0.000002973 33 1 -0.000002281 0.000000971 0.000001170 34 1 0.000000562 0.000000514 0.000000283 35 1 0.000000471 -0.000001969 -0.000001503 36 1 -0.000000946 -0.000003519 -0.000002246 37 1 -0.000001682 -0.000002332 -0.000001197 38 1 -0.000001724 -0.000001135 -0.000000428 39 1 0.000001206 0.000001876 0.000000946 40 1 0.000001313 0.000000653 0.000000097 41 1 0.000001702 0.000002086 0.000001077 42 1 0.000001760 0.000001579 0.000000692 43 1 0.000000464 -0.000000569 -0.000000518 44 1 -0.000001886 -0.000001006 -0.000000275 45 1 -0.000001823 -0.000000678 -0.000000050 46 1 0.000002937 -0.000000327 -0.000000983 47 1 0.000002974 -0.000001913 -0.000002099 48 1 0.000002905 -0.000000805 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000061 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 89 DE= 3.73D-11 DEPred=-1.00D-11 R=-3.72D+00 Trust test=-3.72D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00326 0.00377 0.00409 0.00859 Eigenvalues --- 0.01013 0.01156 0.01443 0.01636 0.01653 Eigenvalues --- 0.01820 0.01892 0.02044 0.02065 0.02122 Eigenvalues --- 0.02126 0.02144 0.02171 0.02185 0.02189 Eigenvalues --- 0.02192 0.02199 0.02216 0.02219 0.02223 Eigenvalues --- 0.02238 0.02242 0.02275 0.02317 0.02481 Eigenvalues --- 0.02495 0.02521 0.02924 0.03311 0.04309 Eigenvalues --- 0.04635 0.04910 0.04962 0.05447 0.05530 Eigenvalues --- 0.05644 0.05886 0.05959 0.06233 0.07013 Eigenvalues --- 0.07434 0.08281 0.08806 0.09328 0.12594 Eigenvalues --- 0.14834 0.15363 0.15865 0.15918 0.15987 Eigenvalues --- 0.16002 0.16003 0.16006 0.16011 0.16023 Eigenvalues --- 0.16046 0.16059 0.16229 0.16709 0.18449 Eigenvalues --- 0.19186 0.19943 0.21698 0.22028 0.22143 Eigenvalues --- 0.22787 0.22994 0.23312 0.23558 0.23925 Eigenvalues --- 0.24574 0.24668 0.24911 0.24985 0.25002 Eigenvalues --- 0.25064 0.25613 0.25899 0.26070 0.26851 Eigenvalues --- 0.27314 0.27945 0.29222 0.30671 0.30744 Eigenvalues --- 0.31199 0.33140 0.33816 0.34432 0.34493 Eigenvalues --- 0.34625 0.34646 0.34723 0.35015 0.35312 Eigenvalues --- 0.35373 0.35389 0.35439 0.35472 0.35495 Eigenvalues --- 0.35664 0.35997 0.36020 0.36218 0.36863 Eigenvalues --- 0.40584 0.41261 0.41429 0.42552 0.42836 Eigenvalues --- 0.43188 0.43962 0.45412 0.46344 0.46510 Eigenvalues --- 0.46659 0.46981 0.47106 0.47400 0.47769 Eigenvalues --- 0.47982 0.48232 0.48966 0.50253 0.51008 Eigenvalues --- 0.52161 0.52800 0.54104 0.55954 0.59020 Eigenvalues --- 0.65413 0.67561 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.15811196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60987348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 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0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? 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=-1.937469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996094 7.974772 6.693966 2 9 0 -2.038122 10.787599 2.824723 3 9 0 2.440931 9.512453 0.035158 4 8 0 1.047961 8.396761 4.481093 5 7 0 1.087961 11.138975 5.108308 6 7 0 2.083379 10.848613 5.971065 7 7 0 2.747631 12.428205 4.491598 8 7 0 -0.526359 7.362094 6.472252 9 7 0 3.815204 4.285650 11.925240 10 6 0 3.051680 11.648943 5.561520 11 6 0 1.503460 12.072340 4.231498 12 6 0 -0.148068 10.400034 5.135559 13 6 0 -0.088709 9.166190 4.191893 14 6 0 -1.387578 8.313200 4.362780 15 6 0 -1.368420 7.090128 3.438878 16 6 0 -1.515887 7.867165 5.790908 17 6 0 -2.201047 7.294989 8.054197 18 6 0 -0.886089 7.039117 7.760470 19 6 0 3.019307 4.756750 11.220327 20 6 0 0.115066 6.461042 8.663561 21 6 0 -0.087302 6.431082 10.051184 22 6 0 0.859961 5.870654 10.893295 23 6 0 2.038733 5.334209 10.354927 24 6 0 2.256693 5.368053 8.970779 25 6 0 1.300318 5.927647 8.137040 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189581 9.340257 2.017443 28 6 0 1.330587 9.824667 0.724669 29 6 0 0.366465 10.621252 0.122430 30 6 0 -0.777357 10.936654 0.850038 31 6 0 -0.915588 10.450058 2.140774 32 1 0 4.011485 11.675293 6.058948 33 1 0 0.873601 12.455468 3.441223 34 1 0 0.878915 7.970450 5.343517 35 1 0 -2.246656 8.942997 4.115829 36 1 0 -2.738729 7.100991 8.971611 37 1 0 -0.983960 6.867151 10.480743 38 1 0 0.700986 5.852501 11.966626 39 1 0 3.171302 4.953811 8.558882 40 1 0 1.460959 5.950322 7.064524 41 1 0 1.965230 8.729714 2.462900 42 1 0 0.512644 10.983703 -0.889366 43 1 0 -1.563612 11.555359 0.430275 44 1 0 -0.969547 11.061139 4.855779 45 1 0 -0.295162 10.072929 6.166294 46 1 0 -0.483412 6.483236 3.642191 47 1 0 -2.259535 6.476118 3.593539 48 1 0 -1.340567 7.402904 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878601 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629175 4.240705 4.790770 0.000000 5 N 5.404257 3.887238 5.496631 2.813314 0.000000 6 N 5.880697 5.185553 6.094929 3.050194 1.348895 7 N 7.594331 5.326677 5.334373 4.375103 2.190194 8 N 2.554237 5.227234 7.407093 2.741119 4.327956 9 N 9.347172 12.623635 13.060710 8.942828 10.043728 10 C 7.166417 5.842778 5.956365 3.969747 2.078860 11 C 6.565043 4.021490 5.004113 3.712096 1.346330 12 C 4.052380 3.010394 5.788333 2.423203 1.440328 13 C 4.016557 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985210 5.901187 2.439843 3.830027 15 C 3.745333 3.807490 5.653682 2.938095 5.021352 16 C 1.737269 4.195226 7.175796 2.927355 4.236829 17 C 1.715935 6.290649 9.527334 4.953487 5.854235 18 C 2.542637 6.303959 8.767377 4.042036 5.266847 19 C 8.187103 11.508036 12.167959 7.909055 9.045423 20 C 3.981206 7.579403 9.442992 4.702163 5.955620 21 C 4.702655 8.660639 10.779962 6.014867 6.926581 22 C 6.077075 9.883172 11.561198 6.894410 7.827725 23 C 6.762003 10.152053 11.140786 6.697968 7.882023 24 C 6.290520 9.251536 9.851666 5.548999 7.041887 25 C 4.973163 7.936311 8.932655 4.418841 6.031273 26 C 5.250961 2.377754 3.626516 2.353828 2.971198 27 C 6.422951 3.628301 2.350528 2.641934 3.577591 28 C 7.600973 4.084809 1.343788 4.028587 4.582854 29 C 7.841922 3.621063 2.353818 4.940723 5.064343 30 C 6.917155 2.347579 3.612445 4.792433 4.653301 31 C 5.584542 1.357131 4.071725 3.680850 3.646241 32 H 7.950048 6.917077 6.590187 4.692640 3.120632 33 H 6.755110 3.411743 4.766460 4.193428 2.135012 34 H 4.103587 4.773861 5.744244 0.976776 3.184113 35 H 2.854103 2.261194 6.240963 3.359508 4.114244 36 H 2.453039 7.201816 10.606801 6.015214 6.773034 37 H 4.428904 8.665784 11.306536 6.516457 7.169686 38 H 6.780367 10.743942 12.600896 7.913713 8.667935 39 H 7.116241 9.698028 9.693736 5.743765 7.382616 40 H 4.909280 7.322481 7.941103 3.581864 5.557700 41 H 6.564038 4.515821 2.594784 2.241728 3.684063 42 H 8.880981 4.509914 2.595691 5.985037 6.027204 43 H 7.355707 2.558905 4.512865 5.762481 5.393348 44 H 4.124497 2.311247 6.104767 3.362981 2.074408 45 H 3.460597 3.835982 6.737297 2.730096 2.041769 46 H 4.225113 4.648970 5.544242 2.590452 5.127828 47 H 3.521524 4.385085 6.631423 3.926341 5.936538 48 H 4.645021 3.482836 4.929888 3.325336 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383804 6.348817 0.000000 9 N 9.029058 11.077000 7.618973 0.000000 10 C 1.321310 1.358097 5.657638 9.762068 0.000000 11 C 2.204519 1.319945 5.597103 11.187956 2.084516 12 C 2.424593 3.593499 3.340499 9.959567 3.461156 13 C 3.273220 4.333058 2.940465 9.943080 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696763 6.822402 3.159809 10.332153 6.695199 16 C 4.677201 6.377216 1.303263 8.881318 5.934403 17 C 5.943399 7.970661 2.304699 7.761209 7.263711 18 C 5.150920 7.275419 1.375945 6.857772 6.449178 19 C 8.095771 10.207880 6.473313 1.162879 8.917705 20 C 5.511313 7.742268 2.454619 5.390909 6.720169 21 C 6.393263 8.655133 3.724018 4.831616 7.565471 22 C 7.106700 9.356629 4.867433 3.508647 8.162112 23 C 7.044778 9.230706 5.076138 2.592529 7.992413 24 C 6.250189 8.375550 4.238421 3.511323 7.190593 25 C 5.433281 7.592181 2.857605 4.834383 6.514123 26 C 3.988637 4.244573 4.400541 11.270055 4.569794 27 C 4.324944 4.252574 5.167485 11.428359 4.621463 28 C 5.398132 4.793346 6.522823 12.739969 5.448418 29 C 6.099674 5.293832 7.193016 13.832569 6.152254 30 C 5.866556 5.283108 6.667066 13.710856 6.112851 31 C 4.880961 4.781069 5.333735 12.494643 5.373830 32 H 2.099694 2.149602 6.274275 9.437093 1.081367 33 H 3.231972 2.148492 6.090114 12.139913 3.144864 34 H 3.182510 4.908100 1.902349 8.094357 4.277820 35 H 5.081582 6.101703 3.318344 10.928125 6.122461 36 H 6.804460 8.862837 3.348067 7.720369 8.114273 37 H 6.752615 8.984428 4.064772 5.637614 7.959314 38 H 7.925838 10.163891 5.828670 3.486415 8.952647 39 H 6.529093 8.519909 4.881244 3.491907 7.336435 40 H 5.057303 7.087908 2.508648 5.651562 6.104400 41 H 4.100111 4.290291 4.914601 10.616402 4.393599 42 H 7.039245 6.003043 8.269764 14.831889 6.964422 43 H 6.670861 5.986904 7.427304 14.625817 6.902127 44 H 3.257206 3.977300 4.061075 10.898549 4.124785 45 H 2.509434 4.196489 2.737826 9.140742 3.748456 46 H 5.573920 6.819368 2.963694 9.587303 6.547154 47 H 6.605471 7.829786 3.475031 10.541245 7.670728 48 H 6.033844 6.809997 4.161068 11.277643 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805031 3.914520 2.552396 1.532929 0.000000 16 C 5.406636 2.952261 2.506223 1.501652 2.481447 17 C 7.152586 4.730167 4.783384 3.914721 4.694296 18 C 6.595219 4.327886 4.230248 3.663205 4.348724 19 C 10.230316 8.882754 8.860124 8.893533 9.232971 20 C 7.284057 5.294497 5.230216 4.917839 5.467522 21 C 8.259725 6.318199 6.466228 6.131152 6.767437 22 C 9.124392 7.394791 7.527903 7.325646 7.875350 23 C 9.120598 7.595162 7.562610 7.517966 7.907191 24 C 8.244732 6.768503 6.539458 6.571778 6.834393 25 C 7.283665 5.577541 5.289777 5.211592 5.526867 26 C 3.187783 2.501881 1.520215 2.534914 3.003670 27 C 3.530557 3.554585 2.528351 3.632796 3.691467 28 C 4.168904 4.687580 3.803897 4.786315 4.704176 29 C 4.503649 5.044317 4.345678 5.136569 5.145628 30 C 4.233933 4.364591 3.844057 4.426538 4.674100 31 C 3.585348 3.091978 2.557174 3.118694 3.630326 32 H 3.128483 4.447562 5.156848 6.582593 7.538692 33 H 1.080761 2.852962 3.508404 4.808387 5.814942 34 H 4.295595 2.645906 1.921542 2.493253 3.074594 35 H 4.885646 2.750796 2.170792 1.093454 2.159325 36 H 8.073361 5.684234 5.842376 4.953421 5.699913 37 H 8.504958 6.461500 6.755493 6.299479 7.055877 38 H 9.958040 8.250117 8.488264 8.260485 8.862091 39 H 8.495963 7.238695 6.887844 7.048131 7.168498 40 H 6.745884 5.109776 4.582061 4.582224 4.738128 41 H 3.809766 3.794615 2.720035 3.876126 3.841094 42 H 5.328235 6.089082 5.429933 6.190918 6.118172 43 H 4.911568 5.047597 4.693958 5.099723 5.387771 44 H 2.743724 1.090946 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746394 4.181841 46 H 5.960958 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717324 3.033515 2.501027 3.717701 1.402621 22 C 5.972024 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942131 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217955 5.720225 10.217201 6.712439 27 C 4.871201 7.219549 6.525796 10.442677 7.322251 28 C 6.131966 8.520193 7.885140 11.776858 8.707323 29 C 6.577225 8.976027 8.528788 12.829391 9.503761 30 C 5.863394 8.196861 7.934525 12.654990 9.048683 31 C 4.511672 6.824621 6.573917 11.416455 7.715002 32 H 6.717554 7.858985 6.955252 8.688526 7.011027 33 H 5.681831 7.573872 7.147676 11.152972 7.986322 34 H 2.438422 4.158149 3.134371 7.031788 3.726187 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940846 37 H 4.824679 2.748177 2.727460 4.585512 2.162159 38 H 6.863883 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882003 4.631239 2.673055 3.409293 40 H 3.762711 4.024658 2.679262 4.596059 2.151553 41 H 4.892628 7.118912 6.249191 9.674092 6.856981 42 H 7.645509 10.047788 9.609156 13.845684 10.576906 43 H 6.507030 8.756783 8.636390 13.551732 9.826343 44 H 3.372599 5.092185 4.961941 9.806311 6.069306 45 H 2.548820 3.861804 3.477730 8.049268 4.410256 46 H 2.756492 4.803646 4.175089 8.525136 5.056958 47 H 2.704894 4.535575 4.423419 9.433467 5.598579 48 H 3.435119 5.728397 5.400115 10.195738 6.506969 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973724 9.007548 8.961578 7.862364 6.660548 27 C 8.639139 9.535594 9.288871 8.078739 7.007684 28 C 10.025502 10.920470 10.649298 9.418992 8.374421 29 C 10.786268 11.782328 11.638440 10.462425 9.334665 30 C 10.268274 11.367154 11.386864 10.303457 9.083352 31 C 8.911387 10.036441 10.117917 9.085105 7.830559 32 H 7.761427 8.185160 7.909269 7.165147 6.686129 33 H 8.994895 9.944513 9.993456 9.095075 8.052654 34 H 5.046321 5.933763 5.780067 4.672021 3.486316 35 H 6.797129 8.063771 8.385359 7.525352 6.151707 36 H 2.940123 4.261123 5.278184 5.287468 4.288024 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190156 8.970363 8.591795 7.330635 6.363140 42 H 11.865156 12.848930 12.675955 11.480405 10.375940 43 H 10.999981 12.151723 12.254726 11.216849 9.963306 44 H 7.014842 8.169445 8.490471 7.730012 6.501669 45 H 5.329036 6.429461 6.741452 6.042596 4.859297 46 H 6.421434 7.399893 7.262389 6.094724 4.867653 47 H 6.813355 7.961425 8.092925 7.109067 5.797998 48 H 7.821822 8.914321 8.894389 7.769398 6.492931 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250324 7.045525 7.114165 33 H 3.003865 3.439700 3.809149 3.825693 3.427346 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058871 4.098646 36 H 7.272083 8.294962 9.591131 10.017109 9.193435 37 H 8.274180 9.081189 10.453947 11.100071 10.457248 38 H 9.982910 10.554118 11.939685 12.772543 12.313109 39 H 8.090868 8.121487 9.406825 10.543278 10.526756 40 H 5.850871 6.085913 7.431104 8.438494 8.276074 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407506 46 H 3.330278 3.687992 4.792462 5.498562 5.264547 47 H 4.011964 4.752239 5.686138 6.010541 5.442428 48 H 2.666319 3.208605 3.972330 4.292070 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985639 4.160225 0.000000 34 H 4.430154 4.904151 4.871769 0.000000 35 H 2.818478 7.099682 4.746426 3.496034 0.000000 36 H 7.823071 8.658709 8.503208 5.196766 5.216679 37 H 9.077279 8.223440 9.177945 5.574824 6.812905 38 H 10.968055 8.931124 10.784779 6.955785 8.937268 39 H 9.386348 7.220380 9.367215 4.969278 8.062790 40 H 7.080885 6.347571 7.469286 2.716903 5.603330 41 H 3.370826 5.078893 4.003750 3.170886 4.529641 42 H 3.392104 7.810201 4.588070 6.932725 6.068789 43 H 2.137154 7.923260 3.976935 6.554193 4.568839 44 H 2.783448 5.160958 2.709672 3.634151 2.581677 45 H 4.090474 4.596336 3.803750 2.544767 3.047866 46 H 4.263415 7.280266 6.127759 2.638608 3.063296 47 H 4.439473 8.510896 6.752212 3.891698 2.521595 48 H 3.086873 7.768240 5.615352 3.736401 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326236 0.000000 38 H 4.728687 2.465036 0.000000 39 H 6.301523 4.961917 4.303815 0.000000 40 H 4.753777 4.299855 4.961625 2.480204 0.000000 41 H 8.194101 8.743722 10.009869 7.271386 5.399468 42 H 11.085385 12.184630 13.843455 11.519438 9.460370 43 H 9.704469 11.105278 13.066690 11.492349 9.196615 44 H 5.979369 7.016407 8.971328 8.255849 6.075061 45 H 4.761643 5.419034 7.242111 6.629194 4.570193 46 H 5.819862 6.867586 8.431894 6.314264 3.972020 47 H 5.435417 7.015240 8.902930 7.514389 5.115298 48 H 6.733469 8.114481 9.912038 8.024189 5.638498 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526080 6.463849 6.099973 4.760915 4.392315 47 H 4.919926 6.935397 6.024054 4.927447 4.838893 48 H 3.562832 5.198339 4.597859 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695391644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151622483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 -0.000014 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2988 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2235 197. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000084 -0.000003250 -0.000002269 2 9 -0.000000246 -0.000001605 -0.000001034 3 9 0.000002550 0.000003090 0.000001482 4 8 0.000000699 0.000000887 0.000000376 5 7 -0.000002209 0.000001027 0.000000929 6 7 -0.000002140 0.000001384 0.000001759 7 7 -0.000003148 0.000002493 0.000002428 8 7 0.000000448 -0.000001122 -0.000000645 9 7 -0.000000286 0.000001633 0.000001202 10 6 -0.000002896 0.000002216 0.000002414 11 6 -0.000002137 0.000001246 0.000001388 12 6 -0.000001654 -0.000000648 0.000000062 13 6 0.000000577 0.000000192 -0.000000162 14 6 0.000000684 -0.000001673 -0.000000994 15 6 0.000002602 -0.000000900 -0.000001311 16 6 0.000000005 -0.000001465 -0.000001446 17 6 -0.000000534 -0.000002805 -0.000001921 18 6 -0.000000052 -0.000001647 -0.000000983 19 6 -0.000000104 0.000001065 0.000000978 20 6 -0.000000062 -0.000000952 -0.000000650 21 6 -0.000001046 -0.000001336 -0.000000867 22 6 -0.000001007 -0.000000750 -0.000000251 23 6 -0.000000286 0.000000433 0.000000283 24 6 0.000000558 0.000000951 0.000000408 25 6 0.000000522 0.000000264 0.000000068 26 6 0.000000635 0.000000352 -0.000000022 27 6 0.000001441 0.000001547 0.000000687 28 6 0.000001803 0.000001881 0.000001099 29 6 0.000001483 0.000001253 0.000000395 30 6 0.000000715 0.000000035 -0.000000088 31 6 0.000000267 -0.000000353 -0.000000148 32 1 -0.000003183 0.000003169 0.000002992 33 1 -0.000002208 0.000000882 0.000001247 34 1 0.000000546 0.000000518 0.000000252 35 1 0.000000475 -0.000001934 -0.000001555 36 1 -0.000000906 -0.000003550 -0.000002235 37 1 -0.000001672 -0.000002263 -0.000001193 38 1 -0.000001687 -0.000001120 -0.000000320 39 1 0.000001244 0.000001802 0.000000981 40 1 0.000001290 0.000000624 0.000000151 41 1 0.000001645 0.000002151 0.000001064 42 1 0.000001774 0.000001594 0.000000640 43 1 0.000000432 -0.000000554 -0.000000541 44 1 -0.000001897 -0.000000994 -0.000000249 45 1 -0.000001795 -0.000000685 0.000000013 46 1 0.000002935 -0.000000316 -0.000000991 47 1 0.000002992 -0.000001922 -0.000002107 48 1 0.000002917 -0.000000841 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000059 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 90 DE= -1.50D-11 DEPred=-1.94D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00270 0.00321 0.00349 0.00401 0.00852 Eigenvalues --- 0.01023 0.01164 0.01453 0.01620 0.01651 Eigenvalues --- 0.01815 0.01890 0.02038 0.02065 0.02124 Eigenvalues --- 0.02125 0.02147 0.02171 0.02179 0.02190 Eigenvalues --- 0.02193 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02284 0.02314 0.02483 Eigenvalues --- 0.02498 0.02525 0.02967 0.03314 0.04367 Eigenvalues --- 0.04595 0.04934 0.04989 0.05449 0.05535 Eigenvalues --- 0.05652 0.05864 0.06030 0.06256 0.07162 Eigenvalues --- 0.07446 0.08281 0.08738 0.09318 0.12588 Eigenvalues --- 0.14819 0.15228 0.15875 0.15917 0.15987 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16023 Eigenvalues --- 0.16050 0.16061 0.16217 0.16681 0.18481 Eigenvalues --- 0.19209 0.19891 0.21748 0.22023 0.22108 Eigenvalues --- 0.22846 0.22995 0.23318 0.23560 0.23931 Eigenvalues --- 0.24362 0.24661 0.24913 0.24985 0.25008 Eigenvalues --- 0.25085 0.25663 0.25905 0.26051 0.26686 Eigenvalues --- 0.27218 0.27994 0.29210 0.30637 0.30749 Eigenvalues --- 0.31195 0.33122 0.33841 0.34430 0.34499 Eigenvalues --- 0.34627 0.34636 0.34729 0.35018 0.35314 Eigenvalues --- 0.35374 0.35390 0.35439 0.35472 0.35497 Eigenvalues --- 0.35666 0.35981 0.36021 0.36234 0.36848 Eigenvalues --- 0.40451 0.41240 0.41384 0.42540 0.42752 Eigenvalues --- 0.43124 0.44103 0.45413 0.46365 0.46532 Eigenvalues --- 0.46644 0.46986 0.47097 0.47409 0.47755 Eigenvalues --- 0.47971 0.48209 0.49065 0.50327 0.51013 Eigenvalues --- 0.52234 0.52795 0.54164 0.55947 0.59026 Eigenvalues --- 0.65446 0.67667 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.95513146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69501539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15168 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 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2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 -0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.907549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974802 6.693974 2 9 0 -2.038125 10.787585 2.824717 3 9 0 2.440943 9.512462 0.035166 4 8 0 1.047969 8.396774 4.481103 5 7 0 1.087943 11.138991 5.108308 6 7 0 2.083359 10.848646 5.971074 7 7 0 2.747602 12.428236 4.491600 8 7 0 -0.526356 7.362085 6.472248 9 7 0 3.815188 4.285602 11.925227 10 6 0 3.051653 11.648984 5.561530 11 6 0 1.503437 12.072354 4.231494 12 6 0 -0.148079 10.400038 5.135558 13 6 0 -0.088705 9.166193 4.191895 14 6 0 -1.387570 8.313194 4.362778 15 6 0 -1.368395 7.090117 3.438881 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201035 7.295018 8.054206 18 6 0 -0.886082 7.039123 7.760470 19 6 0 3.019296 4.756712 11.220317 20 6 0 0.115069 6.461039 8.663559 21 6 0 -0.087274 6.431126 10.051186 22 6 0 0.859985 5.870687 10.893295 23 6 0 2.038727 5.334183 10.354919 24 6 0 2.256662 5.367982 8.970767 25 6 0 1.300293 5.927588 8.137030 26 6 0 0.048406 9.649377 2.757047 27 6 0 1.189590 9.340263 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366469 10.621247 0.122430 30 6 0 -0.777357 10.936644 0.850034 31 6 0 -0.915588 10.450051 2.140771 32 1 0 4.011454 11.675349 6.058964 33 1 0 0.873580 12.455469 3.441212 34 1 0 0.878918 7.970454 5.343521 35 1 0 -2.246651 8.942982 4.115818 36 1 0 -2.738712 7.101032 8.971625 37 1 0 -0.983908 6.867242 10.480749 38 1 0 0.701029 5.852569 11.966630 39 1 0 3.171248 4.953696 8.558864 40 1 0 1.460913 5.950230 7.064511 41 1 0 1.965241 8.729727 2.462909 42 1 0 0.512649 10.983697 -0.889367 43 1 0 -1.563615 11.555342 0.430268 44 1 0 -0.969565 11.061133 4.855778 45 1 0 -0.295170 10.072933 6.166295 46 1 0 -0.483384 6.483233 3.642203 47 1 0 -2.259506 6.476101 3.593538 48 1 0 -1.340537 7.402889 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733003 5.428590 0.000000 4 O 4.629168 4.240704 4.790772 0.000000 5 N 5.404228 3.887233 5.496634 2.813315 0.000000 6 N 5.880669 5.185549 6.094937 3.050200 1.348895 7 N 7.594301 5.326671 5.334378 4.375105 2.190194 8 N 2.554237 5.227235 7.407092 2.741120 4.327969 9 N 9.347170 12.623643 13.060711 8.942831 10.043764 10 C 7.166389 5.842773 5.956374 3.969753 2.078860 11 C 6.565013 4.021482 5.004112 3.712094 1.346330 12 C 4.052350 3.010392 5.788336 2.423202 1.440328 13 C 4.016546 2.880682 4.878260 1.402738 2.473105 14 C 2.852418 2.985208 5.901185 2.439844 3.830028 15 C 3.745352 3.807493 5.653679 2.938094 5.021351 16 C 1.737269 4.195221 7.175794 2.927355 4.236826 17 C 1.715935 6.290637 9.527330 4.953479 5.854213 18 C 2.542637 6.303954 8.767373 4.042031 5.266845 19 C 8.187102 11.508042 12.167960 7.909057 9.045455 20 C 3.981205 7.579401 9.442989 4.702160 5.955630 21 C 4.702655 8.660625 10.779943 6.014846 6.926556 22 C 6.077075 9.883162 11.561182 6.894394 7.827712 23 C 6.762002 10.152057 11.140785 6.697968 7.882050 24 C 6.290517 9.251553 9.851682 5.549018 7.041949 25 C 4.973160 7.936326 8.932671 4.418863 6.031333 26 C 5.250951 2.377754 3.626516 2.353828 2.971198 27 C 6.422944 3.628301 2.350528 2.641936 3.577593 28 C 7.600966 4.084810 1.343788 4.028589 4.582856 29 C 7.841913 3.621063 2.353818 4.940724 5.064343 30 C 6.917144 2.347579 3.612445 4.792433 4.653299 31 C 5.584529 1.357131 4.071725 3.680850 3.646238 32 H 7.950021 6.917072 6.590200 4.692648 3.120632 33 H 6.755080 3.411734 4.766453 4.193423 2.135012 34 H 4.103578 4.773860 5.744245 0.976776 3.184124 35 H 2.854104 2.261191 6.240958 3.359508 4.114245 36 H 2.453040 7.201803 10.606796 6.015204 6.773006 37 H 4.428905 8.665754 11.306503 6.516421 7.169626 38 H 6.780368 10.743925 12.600871 7.913688 8.667902 39 H 7.116238 9.698056 9.693768 5.743800 7.382708 40 H 4.909275 7.322508 7.941136 3.581912 5.557795 41 H 6.564033 4.515820 2.594784 2.241730 3.684066 42 H 8.880973 4.509914 2.595691 5.985038 6.027204 43 H 7.355694 2.558905 4.512865 5.762481 5.393345 44 H 4.124460 2.311246 6.104773 3.362980 2.074409 45 H 3.460566 3.835983 6.737298 2.730092 2.041768 46 H 4.225130 4.648973 5.544243 2.590451 5.127828 47 H 3.521555 4.385087 6.631419 3.926340 5.936538 48 H 4.645038 3.482843 4.929882 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383822 6.348831 0.000000 9 N 9.029104 11.077050 7.618972 0.000000 10 C 1.321310 1.358097 5.657655 9.762122 0.000000 11 C 2.204519 1.319944 5.597113 11.187995 2.084516 12 C 2.424593 3.593499 3.340508 9.959589 3.461156 13 C 3.273223 4.333057 2.940468 9.943087 4.231076 14 C 4.589388 5.835222 2.469041 10.024013 5.680775 15 C 5.696767 6.822402 3.159796 10.332131 6.695202 16 C 4.677203 6.377215 1.303263 8.881317 5.934404 17 C 5.943378 7.970639 2.304699 7.761207 7.263689 18 C 5.150920 7.275417 1.375945 6.857771 6.449179 19 C 8.095813 10.207924 6.473312 1.162879 8.917754 20 C 5.511328 7.742280 2.454619 5.390908 6.720185 21 C 6.393235 8.655105 3.724014 4.831616 7.565443 22 C 7.106686 9.356615 4.867430 3.508647 8.162099 23 C 7.044813 9.230741 5.076137 2.592529 7.992453 24 C 6.250270 8.375627 4.238423 3.511323 7.190681 25 C 5.433357 7.592251 2.857608 4.834383 6.514203 26 C 3.988639 4.244572 4.400542 11.270060 4.569797 27 C 4.324951 4.252576 5.167485 11.428362 4.621470 28 C 5.398138 4.793349 6.522822 12.739972 5.448425 29 C 6.099677 5.293832 7.193015 13.832573 6.152257 30 C 5.866556 5.283104 6.667065 13.710862 6.112850 31 C 4.880961 4.781064 5.333735 12.494649 5.373828 32 H 2.099694 2.149602 6.274295 9.437157 1.081367 33 H 3.231972 2.148492 6.090120 12.139947 3.144864 34 H 3.182529 4.908112 1.902349 8.094361 4.277837 35 H 5.081586 6.101702 3.318345 10.928127 6.122463 36 H 6.804431 8.862808 3.348067 7.720364 8.114243 37 H 6.752546 8.984360 4.064764 5.637615 7.959242 38 H 7.925800 10.163853 5.828666 3.486415 8.952607 39 H 6.529211 8.520027 4.881248 3.491906 7.336566 40 H 5.057423 7.088018 2.508654 5.651563 6.104524 41 H 4.100121 4.290296 4.914600 10.616403 4.393609 42 H 7.039248 6.003042 8.269762 14.831893 6.964425 43 H 6.670860 5.986899 7.427303 14.625824 6.902124 44 H 3.257204 3.977301 4.061080 10.898569 4.124785 45 H 2.509431 4.196488 2.737837 9.140763 3.748453 46 H 5.573925 6.819370 2.963677 9.587273 6.547159 47 H 6.605475 7.829786 3.475017 10.541216 7.670731 48 H 6.033847 6.809995 4.161057 11.277620 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805027 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152564 4.730146 4.783374 3.914722 4.694305 18 C 6.595217 4.327881 4.230244 3.663203 4.348720 19 C 10.230351 8.882774 8.860130 8.893530 9.232950 20 C 7.284066 5.294501 5.230216 4.917837 5.467511 21 C 8.259699 6.318177 6.466211 6.131145 6.767432 22 C 9.124379 7.394779 7.527891 7.325640 7.875340 23 C 9.120625 7.595178 7.562614 7.517963 7.907172 24 C 8.244796 6.768544 6.539478 6.571778 6.834366 25 C 7.283723 5.577582 5.289798 5.211593 5.526841 26 C 3.187778 2.501882 1.520215 2.534913 3.003670 27 C 3.530555 3.554587 2.528351 3.632795 3.691465 28 C 4.168902 4.687582 3.803897 4.786313 4.704174 29 C 4.503645 5.044319 4.345678 5.136566 5.145627 30 C 4.233926 4.364591 3.844057 4.426536 4.674101 31 C 3.585342 3.091977 2.557174 3.118692 3.630328 32 H 3.128483 4.447562 5.156852 6.582598 7.538698 33 H 1.080761 2.852962 3.508398 4.808381 5.814934 34 H 4.295604 2.645912 1.921543 2.493250 3.074584 35 H 4.885643 2.750797 2.170792 1.093454 2.159325 36 H 8.073333 5.684208 5.842366 4.953422 5.699925 37 H 8.504897 6.461449 6.755461 6.299468 7.055878 38 H 9.958007 8.250090 8.488243 8.260477 8.862085 39 H 8.496059 7.238756 6.887877 7.048134 7.168465 40 H 6.745976 5.109844 4.582101 4.582228 4.738093 41 H 3.809765 3.794617 2.720035 3.876125 3.841090 42 H 5.328231 6.089084 5.429933 6.190916 6.118171 43 H 4.911561 5.047596 4.693957 5.099721 5.387773 44 H 2.743727 1.090947 2.192591 2.822933 4.235048 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508133 2.174146 1.093166 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217205 6.712438 27 C 4.871200 7.219543 6.525792 10.442679 7.322248 28 C 6.131964 8.520187 7.885136 11.776860 8.707320 29 C 6.577222 8.976020 8.528784 12.829394 9.503758 30 C 5.863390 8.196852 7.934520 12.654995 9.048681 31 C 4.511668 6.824611 6.573912 11.416460 7.715001 32 H 6.717557 7.858964 6.955255 8.688583 7.011046 33 H 5.681825 7.573851 7.147671 11.153001 7.986328 34 H 2.438420 4.158140 3.134365 7.031791 3.726184 35 H 2.120691 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892628 7.118907 6.249187 9.674092 6.856978 42 H 7.645506 10.047782 9.609151 13.845687 10.576904 43 H 6.507025 8.756774 8.636385 13.551738 9.826341 44 H 3.372590 5.092159 4.961932 9.806329 6.069308 45 H 2.548817 3.861779 3.477725 8.049287 4.410261 46 H 2.756492 4.803653 4.175082 8.525107 5.056942 47 H 2.704896 4.535592 4.423416 9.433441 5.598567 48 H 3.435119 5.728405 5.400110 10.195716 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973707 9.007535 8.961580 7.862382 6.660566 27 C 8.639121 9.535579 9.288871 8.078756 7.007702 28 C 10.025484 10.920455 10.649298 9.419009 8.374437 29 C 10.786250 11.782314 11.638441 10.462442 9.334681 30 C 10.268257 11.367141 11.386866 10.303473 9.083368 31 C 8.911371 10.036430 10.117920 9.085122 7.830576 32 H 7.761397 8.185147 7.909315 7.165248 6.686218 33 H 8.994871 9.944501 9.993479 9.095129 8.052703 34 H 5.046302 5.933749 5.780068 4.672039 3.486338 35 H 6.797127 8.063770 8.385361 7.525356 6.151712 36 H 2.940128 4.261125 5.278179 5.287459 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970346 8.591794 7.330652 6.363158 42 H 11.865138 12.848916 12.675957 11.480421 10.375956 43 H 10.999966 12.151711 12.254729 11.216865 9.963321 44 H 7.014818 8.169431 8.490485 7.730049 6.501704 45 H 5.329011 6.429447 6.741468 6.042638 4.859340 46 H 6.421424 7.399878 7.262363 6.094689 4.867619 47 H 6.813357 7.961420 8.092901 7.109029 5.797961 48 H 7.821815 8.914309 8.894369 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454300 6.250333 7.045529 7.114165 33 H 3.003855 3.439691 3.809140 3.825683 3.427335 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759083 4.045830 5.007387 5.058865 4.098640 36 H 7.272074 8.294955 9.591125 10.017101 9.193425 37 H 8.274148 9.081156 10.453914 11.100038 10.457216 38 H 9.982889 10.554095 11.939662 12.772521 12.313088 39 H 8.090899 8.121519 9.406856 10.543308 10.526785 40 H 5.850906 6.085950 7.431138 8.438524 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959730 4.887290 4.937921 4.012284 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011964 4.752236 5.686135 6.010538 5.442428 48 H 2.666319 3.208601 3.972326 4.292069 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985627 4.160224 0.000000 34 H 4.430154 4.904171 4.871773 0.000000 35 H 2.818474 7.099685 4.746419 3.496033 0.000000 36 H 7.823061 8.658679 8.503183 5.196756 5.216682 37 H 9.077248 8.223365 9.177888 5.574792 6.812898 38 H 10.968035 8.931080 10.784749 6.955764 8.937266 39 H 9.386377 7.220531 9.367297 4.969310 8.062797 40 H 7.080915 6.347707 7.469364 2.716952 5.603337 41 H 3.370825 5.078906 4.003743 3.170886 4.529638 42 H 3.392104 7.810206 4.588060 6.932725 6.068783 43 H 2.137154 7.923258 3.976925 6.554193 4.568833 44 H 2.783451 5.160956 2.709677 3.634155 2.581676 45 H 4.090474 4.596332 3.803752 2.544770 3.047871 46 H 4.263419 7.280273 6.127753 2.638594 3.063296 47 H 4.439473 8.510902 6.752205 3.891688 2.521595 48 H 3.086876 7.768244 5.615344 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480206 0.000000 41 H 8.194095 8.743689 10.009844 7.271419 5.399508 42 H 11.085377 12.184598 13.843432 11.519467 9.460400 43 H 9.704458 11.105248 13.066670 11.492378 9.196642 44 H 5.979338 7.016355 8.971301 8.255906 6.075118 45 H 4.761614 5.418979 7.242083 6.629256 4.570262 46 H 5.819872 6.867584 8.431883 6.314221 3.971974 47 H 5.435438 7.015256 8.902933 7.514338 5.115243 48 H 6.733480 8.114479 9.912030 8.024158 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446838 5.933771 4.492469 0.000000 45 H 4.541886 7.159917 6.058753 1.774487 0.000000 46 H 3.526079 6.463852 6.099976 4.760914 4.392312 47 H 4.919923 6.935395 6.024054 4.927445 4.838893 48 H 3.562825 5.198337 4.597863 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695855667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152086207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2191. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000281 -0.000003261 -0.000002102 2 9 -0.000000288 -0.000001529 -0.000001083 3 9 0.000002597 0.000003067 0.000001476 4 8 0.000000859 0.000000799 0.000000223 5 7 -0.000002068 0.000000738 0.000000936 6 7 -0.000002404 0.000001609 0.000001638 7 7 -0.000002646 0.000002390 0.000002372 8 7 0.000000325 -0.000000953 -0.000000849 9 7 -0.000000340 0.000001709 0.000001147 10 6 -0.000002847 0.000002287 0.000002385 11 6 -0.000002508 0.000001303 0.000001773 12 6 -0.000001481 -0.000000576 0.000000067 13 6 0.000000225 0.000000180 -0.000000185 14 6 0.000000641 -0.000001637 -0.000001070 15 6 0.000002581 -0.000000936 -0.000001260 16 6 0.000000578 -0.000001714 -0.000001320 17 6 -0.000000685 -0.000002783 -0.000001989 18 6 -0.000000095 -0.000001619 -0.000001007 19 6 -0.000000172 0.000001054 0.000000936 20 6 -0.000000124 -0.000000927 -0.000000605 21 6 -0.000001020 -0.000001419 -0.000000721 22 6 -0.000000928 -0.000000804 -0.000000298 23 6 -0.000000302 0.000000456 0.000000310 24 6 0.000000706 0.000000891 0.000000651 25 6 0.000000575 0.000000327 -0.000000008 26 6 0.000000588 0.000000317 0.000000199 27 6 0.000001564 0.000001530 0.000000641 28 6 0.000001658 0.000002000 0.000001028 29 6 0.000001499 0.000001219 0.000000471 30 6 0.000000784 0.000000033 -0.000000168 31 6 0.000000182 -0.000000291 -0.000000273 32 1 -0.000003167 0.000003158 0.000002979 33 1 -0.000002294 0.000000962 0.000001164 34 1 0.000000556 0.000000505 0.000000325 35 1 0.000000474 -0.000001957 -0.000001501 36 1 -0.000000951 -0.000003516 -0.000002256 37 1 -0.000001665 -0.000002337 -0.000001180 38 1 -0.000001712 -0.000001135 -0.000000387 39 1 0.000001232 0.000001846 0.000000944 40 1 0.000001326 0.000000632 0.000000105 41 1 0.000001705 0.000002082 0.000001071 42 1 0.000001754 0.000001580 0.000000692 43 1 0.000000469 -0.000000572 -0.000000529 44 1 -0.000001900 -0.000000987 -0.000000288 45 1 -0.000001827 -0.000000667 -0.000000020 46 1 0.000002940 -0.000000333 -0.000000986 47 1 0.000002981 -0.000001912 -0.000002108 48 1 0.000002904 -0.000000812 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000054 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 91 DE= -2.73D-12 DEPred=-1.91D-11 R= 1.43D-01 Trust test= 1.43D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00325 0.00361 0.00403 0.00857 Eigenvalues --- 0.01018 0.01159 0.01446 0.01632 0.01653 Eigenvalues --- 0.01819 0.01892 0.02045 0.02066 0.02123 Eigenvalues --- 0.02126 0.02146 0.02171 0.02184 0.02189 Eigenvalues --- 0.02193 0.02199 0.02216 0.02219 0.02223 Eigenvalues --- 0.02238 0.02242 0.02277 0.02316 0.02482 Eigenvalues --- 0.02497 0.02523 0.02947 0.03320 0.04322 Eigenvalues --- 0.04631 0.04916 0.04967 0.05448 0.05533 Eigenvalues --- 0.05646 0.05894 0.05982 0.06229 0.07042 Eigenvalues --- 0.07441 0.08282 0.08788 0.09338 0.12598 Eigenvalues --- 0.14841 0.15353 0.15874 0.15916 0.15987 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16024 Eigenvalues --- 0.16044 0.16062 0.16231 0.16715 0.18473 Eigenvalues --- 0.19198 0.19929 0.21729 0.22027 0.22148 Eigenvalues --- 0.22798 0.22996 0.23313 0.23561 0.23928 Eigenvalues --- 0.24563 0.24678 0.24912 0.24986 0.25005 Eigenvalues --- 0.25068 0.25644 0.25903 0.26076 0.26841 Eigenvalues --- 0.27342 0.27994 0.29219 0.30692 0.30756 Eigenvalues --- 0.31200 0.33150 0.33835 0.34432 0.34496 Eigenvalues --- 0.34633 0.34644 0.34726 0.35015 0.35313 Eigenvalues --- 0.35373 0.35390 0.35439 0.35473 0.35497 Eigenvalues --- 0.35665 0.36008 0.36021 0.36236 0.36871 Eigenvalues --- 0.40617 0.41249 0.41444 0.42552 0.42757 Eigenvalues --- 0.43124 0.44048 0.45412 0.46371 0.46525 Eigenvalues --- 0.46663 0.46983 0.47091 0.47409 0.47766 Eigenvalues --- 0.47992 0.48270 0.49007 0.50217 0.51011 Eigenvalues --- 0.52215 0.52783 0.54108 0.55976 0.59019 Eigenvalues --- 0.65445 0.67571 1.26566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.13789621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62381439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -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 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.240365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974780 6.693968 2 9 0 -2.038124 10.787595 2.824721 3 9 0 2.440934 9.512457 0.035160 4 8 0 1.047963 8.396763 4.481095 5 7 0 1.087957 11.138978 5.108308 6 7 0 2.083375 10.848618 5.971066 7 7 0 2.747626 12.428210 4.491599 8 7 0 -0.526358 7.362091 6.472251 9 7 0 3.815202 4.285642 11.925237 10 6 0 3.051675 11.648949 5.561522 11 6 0 1.503456 12.072342 4.231498 12 6 0 -0.148070 10.400034 5.135558 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387577 8.313198 4.362780 15 6 0 -1.368415 7.090125 3.438878 16 6 0 -1.515887 7.867164 5.790908 17 6 0 -2.201045 7.294996 8.054199 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019305 4.756743 11.220325 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087296 6.431092 10.051185 22 6 0 0.859967 5.870662 10.893295 23 6 0 2.038732 5.334204 10.354925 24 6 0 2.256686 5.368037 8.970777 25 6 0 1.300313 5.927634 8.137038 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189583 9.340259 2.017444 28 6 0 1.330590 9.824670 0.724671 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777357 10.936652 0.850037 31 6 0 -0.915589 10.450057 2.140773 32 1 0 4.011479 11.675302 6.058951 33 1 0 0.873597 12.455469 3.441221 34 1 0 0.878915 7.970451 5.343517 35 1 0 -2.246655 8.942993 4.115826 36 1 0 -2.738725 7.101001 8.971614 37 1 0 -0.983948 6.867171 10.480745 38 1 0 0.700995 5.852517 11.966627 39 1 0 3.171290 4.953786 8.558878 40 1 0 1.460948 5.950301 7.064522 41 1 0 1.965233 8.729718 2.462902 42 1 0 0.512646 10.983704 -0.889365 43 1 0 -1.563613 11.555356 0.430274 44 1 0 -0.969551 11.061137 4.855778 45 1 0 -0.295164 10.072930 6.166294 46 1 0 -0.483406 6.483235 3.642193 47 1 0 -2.259529 6.476114 3.593538 48 1 0 -1.340561 7.402900 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878596 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240705 4.790770 0.000000 5 N 5.404250 3.887238 5.496630 2.813314 0.000000 6 N 5.880690 5.185554 6.094929 3.050195 1.348895 7 N 7.594324 5.326678 5.334371 4.375103 2.190194 8 N 2.554237 5.227235 7.407094 2.741120 4.327959 9 N 9.347172 12.623637 13.060710 8.942829 10.043735 10 C 7.166410 5.842778 5.956364 3.969748 2.078860 11 C 6.565036 4.021490 5.004111 3.712096 1.346330 12 C 4.052373 3.010394 5.788333 2.423203 1.440328 13 C 4.016555 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830028 15 C 3.745338 3.807491 5.653683 2.938095 5.021351 16 C 1.737269 4.195225 7.175796 2.927355 4.236828 17 C 1.715935 6.290646 9.527334 4.953485 5.854230 18 C 2.542637 6.303958 8.767376 4.042036 5.266846 19 C 8.187103 11.508038 12.167960 7.909056 9.045429 20 C 3.981206 7.579403 9.442992 4.702163 5.955622 21 C 4.702655 8.660636 10.779958 6.014863 6.926575 22 C 6.077075 9.883170 11.561195 6.894407 7.827721 23 C 6.762003 10.152054 11.140786 6.697968 7.882028 24 C 6.290519 9.251540 9.851670 5.549003 7.041899 25 C 4.973162 7.936315 8.932659 4.418846 6.031286 26 C 5.250959 2.377754 3.626516 2.353828 2.971198 27 C 6.422950 3.628301 2.350528 2.641934 3.577590 28 C 7.600971 4.084809 1.343788 4.028587 4.582853 29 C 7.841920 3.621063 2.353818 4.940723 5.064342 30 C 6.917152 2.347579 3.612445 4.792432 4.653300 31 C 5.584539 1.357130 4.071725 3.680850 3.646241 32 H 7.950041 6.917077 6.590186 4.692641 3.120632 33 H 6.755103 3.411744 4.766457 4.193427 2.135012 34 H 4.103585 4.773861 5.744244 0.976776 3.184114 35 H 2.854103 2.261193 6.240963 3.359508 4.114245 36 H 2.453039 7.201813 10.606800 6.015212 6.773027 37 H 4.428904 8.665778 11.306529 6.516450 7.169673 38 H 6.780367 10.743938 12.600891 7.913708 8.667927 39 H 7.116241 9.698034 9.693744 5.743773 7.382635 40 H 4.909279 7.322488 7.941111 3.581875 5.557721 41 H 6.564037 4.515821 2.594784 2.241728 3.684062 42 H 8.880980 4.509914 2.595691 5.985037 6.027203 43 H 7.355704 2.558905 4.512865 5.762481 5.393348 44 H 4.124489 2.311247 6.104766 3.362980 2.074409 45 H 3.460589 3.835983 6.737297 2.730096 2.041769 46 H 4.225118 4.648970 5.544244 2.590451 5.127828 47 H 3.521532 4.385085 6.631424 3.926341 5.936539 48 H 4.645026 3.482837 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383807 6.348820 0.000000 9 N 9.029066 11.077009 7.618973 0.000000 10 C 1.321310 1.358097 5.657641 9.762077 0.000000 11 C 2.204519 1.319944 5.597105 11.187962 2.084516 12 C 2.424593 3.593499 3.340501 9.959571 3.461156 13 C 3.273220 4.333058 2.940466 9.943082 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680772 15 C 5.696763 6.822402 3.159806 10.332149 6.695199 16 C 4.677201 6.377216 1.303263 8.881318 5.934402 17 C 5.943394 7.970655 2.304699 7.761209 7.263705 18 C 5.150919 7.275418 1.375945 6.857772 6.449177 19 C 8.095778 10.207888 6.473313 1.162879 8.917713 20 C 5.511316 7.742270 2.454619 5.390909 6.720172 21 C 6.393256 8.655126 3.724017 4.831616 7.565464 22 C 7.106695 9.356624 4.867432 3.508647 8.162108 23 C 7.044784 9.230712 5.076138 2.592529 7.992420 24 C 6.250205 8.375565 4.238422 3.511323 7.190611 25 C 5.433296 7.592196 2.857606 4.834383 6.514139 26 C 3.988637 4.244573 4.400542 11.270056 4.569795 27 C 4.324944 4.252573 5.167486 11.428359 4.621463 28 C 5.398131 4.793345 6.522823 12.739969 5.448418 29 C 6.099673 5.293831 7.193016 13.832569 6.152253 30 C 5.866556 5.283107 6.667066 13.710857 6.112850 31 C 4.880962 4.781068 5.333735 12.494644 5.373830 32 H 2.099694 2.149602 6.274279 9.437104 1.081367 33 H 3.231972 2.148492 6.090116 12.139919 3.144864 34 H 3.182513 4.908101 1.902350 8.094358 4.277822 35 H 5.081583 6.101704 3.318344 10.928125 6.122462 36 H 6.804453 8.862829 3.348067 7.720369 8.114265 37 H 6.752599 8.984413 4.064771 5.637614 7.959297 38 H 7.925828 10.163881 5.828669 3.486415 8.952636 39 H 6.529117 8.519933 4.881245 3.491907 7.336461 40 H 5.057328 7.087932 2.508650 5.651562 6.104425 41 H 4.100111 4.290291 4.914601 10.616402 4.393599 42 H 7.039244 6.003041 8.269764 14.831890 6.964421 43 H 6.670861 5.986904 7.427305 14.625819 6.902126 44 H 3.257206 3.977300 4.061077 10.898553 4.124785 45 H 2.509433 4.196489 2.737829 9.140746 3.748455 46 H 5.573920 6.819369 2.963690 9.587297 6.547154 47 H 6.605471 7.829787 3.475028 10.541239 7.670728 48 H 6.033844 6.809997 4.161065 11.277639 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152580 4.730162 4.783382 3.914721 4.694298 18 C 6.595219 4.327885 4.230247 3.663205 4.348724 19 C 10.230322 8.882758 8.860126 8.893532 9.232967 20 C 7.284058 5.294498 5.230217 4.917839 5.467520 21 C 8.259719 6.318194 6.466225 6.131150 6.767436 22 C 9.124389 7.394788 7.527900 7.325645 7.875348 23 C 9.120603 7.595165 7.562611 7.517966 7.907187 24 C 8.244745 6.768512 6.539462 6.571778 6.834387 25 C 7.283677 5.577550 5.289782 5.211592 5.526861 26 C 3.187782 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632796 3.691468 28 C 4.168903 4.687580 3.803897 4.786315 4.704177 29 C 4.503647 5.044317 4.345678 5.136569 5.145629 30 C 4.233931 4.364591 3.844057 4.426538 4.674101 31 C 3.585348 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508403 4.808387 5.814941 34 H 4.295596 2.645906 1.921542 2.493253 3.074593 35 H 4.885646 2.750796 2.170792 1.093454 2.159325 36 H 8.073354 5.684228 5.842374 4.953421 5.699916 37 H 8.504944 6.461489 6.755487 6.299477 7.055878 38 H 9.958032 8.250111 8.488259 8.260483 8.862090 39 H 8.495983 7.238708 6.887851 7.048131 7.168491 40 H 6.745904 5.109791 4.582070 4.582225 4.738120 41 H 3.809765 3.794614 2.720035 3.876126 3.841094 42 H 5.328234 6.089082 5.429933 6.190919 6.118173 43 H 4.911567 5.047597 4.693958 5.099723 5.387772 44 H 2.743724 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960958 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217202 6.712439 27 C 4.871202 7.219548 6.525795 10.442678 7.322250 28 C 6.131966 8.520192 7.885139 11.776858 8.707323 29 C 6.577225 8.976026 8.528788 12.829391 9.503760 30 C 5.863394 8.196859 7.934524 12.654991 9.048683 31 C 4.511671 6.824618 6.573916 11.416457 7.715002 32 H 6.717554 7.858979 6.955252 8.688536 7.011030 33 H 5.681830 7.573867 7.147675 11.152977 7.986323 34 H 2.438422 4.158148 3.134370 7.031789 3.726187 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940846 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673055 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892628 7.118911 6.249190 9.674092 6.856980 42 H 7.645509 10.047787 9.609155 13.845685 10.576906 43 H 6.507029 8.756782 8.636389 13.551734 9.826343 44 H 3.372597 5.092180 4.961939 9.806315 6.069307 45 H 2.548819 3.861798 3.477729 8.049272 4.410257 46 H 2.756492 4.803648 4.175088 8.525130 5.056955 47 H 2.704895 4.535580 4.423419 9.433462 5.598576 48 H 3.435119 5.728399 5.400114 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007545 8.961579 7.862368 6.660552 27 C 8.639135 9.535591 9.288871 8.078743 7.007689 28 C 10.025499 10.920466 10.649298 9.418996 8.374425 29 C 10.786264 11.782325 11.638440 10.462429 9.334669 30 C 10.268270 11.367151 11.386864 10.303461 9.083356 31 C 8.911384 10.036439 10.117918 9.085109 7.830563 32 H 7.761419 8.185156 7.909277 7.165167 6.686147 33 H 8.994890 9.944510 9.993460 9.095087 8.052665 34 H 5.046318 5.933760 5.780068 4.672025 3.486321 35 H 6.797129 8.063771 8.385359 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287466 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970359 8.591795 7.330639 6.363145 42 H 11.865152 12.848927 12.675956 11.480409 10.375944 43 H 10.999978 12.151720 12.254727 11.216853 9.963310 44 H 7.014837 8.169442 8.490474 7.730020 6.501677 45 H 5.329031 6.429458 6.741456 6.042605 4.859306 46 H 6.421432 7.399891 7.262384 6.094717 4.867646 47 H 6.813356 7.961424 8.092920 7.109059 5.797990 48 H 7.821820 8.914318 8.894385 7.769392 6.492926 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454291 6.250324 7.045524 7.114164 33 H 3.003864 3.439697 3.809146 3.825690 3.427344 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058870 4.098645 36 H 7.272081 8.294961 9.591130 10.017107 9.193433 37 H 8.274173 9.081182 10.453940 11.100064 10.457241 38 H 9.982906 10.554113 11.939680 12.772538 12.313104 39 H 8.090874 8.121494 9.406832 10.543285 10.526763 40 H 5.850879 6.085922 7.431112 8.438501 8.276082 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452595 4.467017 5.684714 6.104646 5.407505 46 H 3.330279 3.687993 4.792463 5.498563 5.264548 47 H 4.011964 4.752239 5.686139 6.010542 5.442429 48 H 2.666319 3.208606 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985638 4.160225 0.000000 34 H 4.430154 4.904153 4.871770 0.000000 35 H 2.818478 7.099682 4.746425 3.496034 0.000000 36 H 7.823068 8.658701 8.503202 5.196764 5.216679 37 H 9.077273 8.223423 9.177932 5.574818 6.812903 38 H 10.968050 8.931113 10.784772 6.955780 8.937268 39 H 9.386354 7.220411 9.367232 4.969285 8.062792 40 H 7.080892 6.347599 7.469303 2.716914 5.603332 41 H 3.370826 5.078893 4.003748 3.170886 4.529641 42 H 3.392104 7.810200 4.588067 6.932725 6.068788 43 H 2.137154 7.923260 3.976934 6.554193 4.568839 44 H 2.783448 5.160958 2.709673 3.634152 2.581678 45 H 4.090474 4.596335 3.803750 2.544767 3.047867 46 H 4.263416 7.280266 6.127758 2.638605 3.063296 47 H 4.439473 8.510896 6.752212 3.891697 2.521595 48 H 3.086874 7.768240 5.615352 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743715 10.009863 7.271393 5.399478 42 H 11.085383 12.184623 13.843449 11.519444 9.460377 43 H 9.704466 11.105272 13.066686 11.492356 9.196622 44 H 5.979362 7.016396 8.971322 8.255861 6.075074 45 H 4.761636 5.419022 7.242105 6.629208 4.570209 46 H 5.819865 6.867586 8.431892 6.314254 3.972010 47 H 5.435423 7.015244 8.902932 7.514378 5.115286 48 H 6.733471 8.114481 9.912037 8.024182 5.638492 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463851 6.099974 4.760915 4.392315 47 H 4.919927 6.935398 6.024055 4.927447 4.838893 48 H 3.562831 5.198340 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695543977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151774768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 -0.000011 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1355 727. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000196 -0.000003242 -0.000002251 2 9 -0.000000323 -0.000001565 -0.000000975 3 9 0.000002514 0.000003095 0.000001524 4 8 0.000000675 0.000000861 0.000000457 5 7 -0.000002119 0.000000892 0.000001014 6 7 -0.000002269 0.000001394 0.000001674 7 7 -0.000003044 0.000002461 0.000002353 8 7 0.000000427 -0.000001074 -0.000000675 9 7 -0.000000262 0.000001626 0.000001232 10 6 -0.000002890 0.000002269 0.000002473 11 6 -0.000002308 0.000001276 0.000001406 12 6 -0.000001571 -0.000000469 0.000000108 13 6 0.000000420 0.000000023 -0.000000110 14 6 0.000000836 -0.000001438 -0.000001068 15 6 0.000002575 -0.000001006 -0.000001372 16 6 0.000000168 -0.000001594 -0.000001364 17 6 -0.000000452 -0.000002838 -0.000001876 18 6 -0.000000114 -0.000001616 -0.000001064 19 6 -0.000000186 0.000001091 0.000000890 20 6 -0.000000126 -0.000000924 -0.000000642 21 6 -0.000001003 -0.000001373 -0.000000799 22 6 -0.000001034 -0.000000736 -0.000000257 23 6 -0.000000268 0.000000439 0.000000314 24 6 0.000000560 0.000000947 0.000000418 25 6 0.000000589 0.000000243 0.000000064 26 6 0.000000671 0.000000351 0.000000012 27 6 0.000001435 0.000001538 0.000000696 28 6 0.000001810 0.000001916 0.000000982 29 6 0.000001472 0.000001236 0.000000454 30 6 0.000000736 0.000000035 -0.000000129 31 6 0.000000332 -0.000000362 -0.000000281 32 1 -0.000003163 0.000003157 0.000003007 33 1 -0.000002203 0.000000901 0.000001245 34 1 0.000000562 0.000000525 0.000000196 35 1 0.000000457 -0.000001958 -0.000001547 36 1 -0.000000912 -0.000003537 -0.000002242 37 1 -0.000001670 -0.000002274 -0.000001196 38 1 -0.000001681 -0.000001126 -0.000000352 39 1 0.000001241 0.000001813 0.000000985 40 1 0.000001284 0.000000634 0.000000149 41 1 0.000001660 0.000002146 0.000001063 42 1 0.000001779 0.000001585 0.000000653 43 1 0.000000434 -0.000000559 -0.000000518 44 1 -0.000001886 -0.000001018 -0.000000243 45 1 -0.000001805 -0.000000703 -0.000000039 46 1 0.000002943 -0.000000312 -0.000000976 47 1 0.000002986 -0.000001908 -0.000002087 48 1 0.000002919 -0.000000820 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001491 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 0.000000037 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 92 DE= 1.50D-11 DEPred=-1.24D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00267 0.00320 0.00347 0.00401 0.00852 Eigenvalues --- 0.01023 0.01166 0.01451 0.01621 0.01651 Eigenvalues --- 0.01815 0.01890 0.02039 0.02066 0.02124 Eigenvalues --- 0.02126 0.02148 0.02171 0.02181 0.02191 Eigenvalues --- 0.02193 0.02199 0.02216 0.02219 0.02223 Eigenvalues --- 0.02239 0.02242 0.02283 0.02314 0.02484 Eigenvalues --- 0.02502 0.02525 0.02969 0.03323 0.04362 Eigenvalues --- 0.04603 0.04933 0.04990 0.05449 0.05536 Eigenvalues --- 0.05651 0.05872 0.06038 0.06250 0.07149 Eigenvalues --- 0.07452 0.08281 0.08732 0.09324 0.12596 Eigenvalues --- 0.14844 0.15250 0.15879 0.15917 0.15987 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16024 Eigenvalues --- 0.16047 0.16063 0.16221 0.16698 0.18493 Eigenvalues --- 0.19215 0.19895 0.21755 0.22022 0.22118 Eigenvalues --- 0.22853 0.22997 0.23319 0.23564 0.23936 Eigenvalues --- 0.24383 0.24670 0.24913 0.24987 0.25007 Eigenvalues --- 0.25085 0.25677 0.25908 0.26056 0.26714 Eigenvalues --- 0.27271 0.27986 0.29211 0.30638 0.30762 Eigenvalues --- 0.31199 0.33134 0.33842 0.34430 0.34497 Eigenvalues --- 0.34633 0.34639 0.34729 0.35017 0.35314 Eigenvalues --- 0.35373 0.35390 0.35439 0.35472 0.35498 Eigenvalues --- 0.35666 0.35990 0.36023 0.36230 0.36863 Eigenvalues --- 0.40524 0.41261 0.41394 0.42545 0.42743 Eigenvalues --- 0.43122 0.44095 0.45414 0.46353 0.46533 Eigenvalues --- 0.46663 0.46990 0.47099 0.47412 0.47758 Eigenvalues --- 0.47976 0.48223 0.49045 0.50336 0.51026 Eigenvalues --- 0.52231 0.52792 0.54171 0.55974 0.59026 Eigenvalues --- 0.65461 0.67653 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.70587583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67422728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 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0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.042309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974802 6.693974 2 9 0 -2.038126 10.787585 2.824716 3 9 0 2.440943 9.512463 0.035166 4 8 0 1.047969 8.396774 4.481103 5 7 0 1.087943 11.138991 5.108308 6 7 0 2.083359 10.848645 5.971074 7 7 0 2.747603 12.428235 4.491601 8 7 0 -0.526356 7.362085 6.472248 9 7 0 3.815189 4.285602 11.925227 10 6 0 3.051653 11.648983 5.561530 11 6 0 1.503438 12.072353 4.231495 12 6 0 -0.148079 10.400038 5.135558 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387570 8.313194 4.362778 15 6 0 -1.368396 7.090117 3.438881 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201035 7.295018 8.054206 18 6 0 -0.886082 7.039124 7.760471 19 6 0 3.019296 4.756713 11.220317 20 6 0 0.115069 6.461040 8.663560 21 6 0 -0.087274 6.431125 10.051186 22 6 0 0.859984 5.870686 10.893295 23 6 0 2.038727 5.334184 10.354919 24 6 0 2.256663 5.367983 8.970767 25 6 0 1.300293 5.927589 8.137030 26 6 0 0.048406 9.649377 2.757047 27 6 0 1.189590 9.340264 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366469 10.621247 0.122430 30 6 0 -0.777357 10.936644 0.850034 31 6 0 -0.915588 10.450050 2.140770 32 1 0 4.011455 11.675347 6.058964 33 1 0 0.873581 12.455469 3.441212 34 1 0 0.878918 7.970454 5.343521 35 1 0 -2.246651 8.942982 4.115818 36 1 0 -2.738712 7.101032 8.971625 37 1 0 -0.983908 6.867240 10.480750 38 1 0 0.701029 5.852568 11.966630 39 1 0 3.171249 4.953698 8.558864 40 1 0 1.460914 5.950231 7.064511 41 1 0 1.965242 8.729727 2.462909 42 1 0 0.512649 10.983698 -0.889366 43 1 0 -1.563615 11.555342 0.430268 44 1 0 -0.969565 11.061134 4.855777 45 1 0 -0.295171 10.072933 6.166294 46 1 0 -0.483385 6.483233 3.642203 47 1 0 -2.259507 6.476101 3.593538 48 1 0 -1.340538 7.402889 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240704 4.790772 0.000000 5 N 5.404228 3.887234 5.496633 2.813315 0.000000 6 N 5.880669 5.185550 6.094936 3.050200 1.348895 7 N 7.594301 5.326672 5.334377 4.375105 2.190194 8 N 2.554237 5.227235 7.407092 2.741120 4.327969 9 N 9.347170 12.623643 13.060711 8.942831 10.043763 10 C 7.166388 5.842774 5.956373 3.969753 2.078860 11 C 6.565013 4.021484 5.004111 3.712094 1.346330 12 C 4.052350 3.010392 5.788335 2.423202 1.440328 13 C 4.016546 2.880682 4.878260 1.402738 2.473105 14 C 2.852418 2.985208 5.901185 2.439844 3.830028 15 C 3.745352 3.807493 5.653680 2.938094 5.021351 16 C 1.737269 4.195221 7.175795 2.927355 4.236826 17 C 1.715935 6.290637 9.527330 4.953479 5.854213 18 C 2.542637 6.303954 8.767373 4.042032 5.266845 19 C 8.187102 11.508043 12.167960 7.909057 9.045455 20 C 3.981205 7.579402 9.442989 4.702161 5.955630 21 C 4.702655 8.660625 10.779944 6.014847 6.926556 22 C 6.077075 9.883163 11.561183 6.894394 7.827712 23 C 6.762002 10.152057 11.140785 6.697968 7.882049 24 C 6.290517 9.251553 9.851682 5.549018 7.041947 25 C 4.973160 7.936326 8.932671 4.418862 6.031331 26 C 5.250952 2.377754 3.626516 2.353828 2.971198 27 C 6.422945 3.628301 2.350528 2.641936 3.577593 28 C 7.600967 4.084810 1.343788 4.028589 4.582856 29 C 7.841914 3.621063 2.353818 4.940724 5.064342 30 C 6.917144 2.347579 3.612445 4.792433 4.653299 31 C 5.584529 1.357130 4.071725 3.680850 3.646239 32 H 7.950020 6.917073 6.590198 4.692647 3.120632 33 H 6.755081 3.411736 4.766452 4.193423 2.135012 34 H 4.103578 4.773861 5.744245 0.976776 3.184123 35 H 2.854103 2.261191 6.240959 3.359508 4.114245 36 H 2.453040 7.201803 10.606796 6.015205 6.773006 37 H 4.428905 8.665756 11.306504 6.516422 7.169627 38 H 6.780368 10.743926 12.600871 7.913688 8.667903 39 H 7.116238 9.698055 9.693767 5.743799 7.382706 40 H 4.909275 7.322508 7.941136 3.581912 5.557793 41 H 6.564034 4.515820 2.594784 2.241730 3.684066 42 H 8.880974 4.509914 2.595691 5.985038 6.027203 43 H 7.355695 2.558905 4.512865 5.762481 5.393345 44 H 4.124461 2.311246 6.104771 3.362980 2.074409 45 H 3.460566 3.835983 6.737298 2.730092 2.041768 46 H 4.225130 4.648973 5.544244 2.590451 5.127828 47 H 3.521555 4.385087 6.631420 3.926340 5.936538 48 H 4.645038 3.482842 4.929883 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383821 6.348830 0.000000 9 N 9.029103 11.077048 7.618972 0.000000 10 C 1.321310 1.358097 5.657654 9.762121 0.000000 11 C 2.204519 1.319944 5.597113 11.187994 2.084516 12 C 2.424593 3.593499 3.340508 9.959589 3.461156 13 C 3.273223 4.333057 2.940468 9.943087 4.231075 14 C 4.589388 5.835222 2.469041 10.024013 5.680775 15 C 5.696766 6.822402 3.159797 10.332131 6.695202 16 C 4.677203 6.377214 1.303263 8.881317 5.934404 17 C 5.943377 7.970638 2.304699 7.761207 7.263688 18 C 5.150920 7.275417 1.375945 6.857771 6.449178 19 C 8.095812 10.207923 6.473312 1.162879 8.917752 20 C 5.511327 7.742279 2.454619 5.390908 6.720184 21 C 6.393235 8.655105 3.724014 4.831616 7.565442 22 C 7.106686 9.356615 4.867430 3.508647 8.162098 23 C 7.044812 9.230740 5.076137 2.592529 7.992452 24 C 6.250268 8.375626 4.238423 3.511323 7.190679 25 C 5.433356 7.592250 2.857608 4.834383 6.514201 26 C 3.988639 4.244572 4.400542 11.270060 4.569797 27 C 4.324950 4.252576 5.167485 11.428362 4.621469 28 C 5.398137 4.793348 6.522822 12.739971 5.448424 29 C 6.099676 5.293832 7.193015 13.832573 6.152256 30 C 5.866557 5.283105 6.667066 13.710862 6.112850 31 C 4.880961 4.781065 5.333735 12.494649 5.373829 32 H 2.099694 2.149602 6.274294 9.437155 1.081367 33 H 3.231973 2.148492 6.090120 12.139946 3.144864 34 H 3.182528 4.908111 1.902349 8.094361 4.277836 35 H 5.081585 6.101702 3.318345 10.928127 6.122463 36 H 6.804431 8.862807 3.348067 7.720365 8.114242 37 H 6.752547 8.984361 4.064765 5.637615 7.959243 38 H 7.925801 10.163853 5.828666 3.486415 8.952607 39 H 6.529209 8.520024 4.881248 3.491906 7.336563 40 H 5.057420 7.088016 2.508654 5.651563 6.104521 41 H 4.100120 4.290295 4.914601 10.616403 4.393608 42 H 7.039248 6.003042 8.269763 14.831893 6.964424 43 H 6.670860 5.986900 7.427304 14.625824 6.902125 44 H 3.257205 3.977301 4.061081 10.898570 4.124785 45 H 2.509431 4.196488 2.737837 9.140764 3.748453 46 H 5.573924 6.819369 2.963677 9.587273 6.547158 47 H 6.605475 7.829786 3.475018 10.541217 7.670731 48 H 6.033847 6.809996 4.161057 11.277620 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152564 4.730146 4.783375 3.914722 4.694305 18 C 6.595216 4.327882 4.230244 3.663204 4.348720 19 C 10.230350 8.882774 8.860130 8.893530 9.232950 20 C 7.284066 5.294502 5.230216 4.917837 5.467511 21 C 8.259699 6.318178 6.466212 6.131145 6.767432 22 C 9.124380 7.394779 7.527891 7.325640 7.875341 23 C 9.120625 7.595178 7.562614 7.517963 7.907172 24 C 8.244794 6.768544 6.539477 6.571778 6.834366 25 C 7.283722 5.577582 5.289798 5.211593 5.526842 26 C 3.187778 2.501882 1.520215 2.534913 3.003670 27 C 3.530555 3.554587 2.528351 3.632795 3.691466 28 C 4.168902 4.687582 3.803897 4.786313 4.704175 29 C 4.503645 5.044318 4.345678 5.136567 5.145628 30 C 4.233927 4.364591 3.844057 4.426536 4.674101 31 C 3.585343 3.091977 2.557174 3.118692 3.630327 32 H 3.128483 4.447562 5.156851 6.582598 7.538698 33 H 1.080761 2.852962 3.508399 4.808382 5.814935 34 H 4.295603 2.645911 1.921543 2.493250 3.074584 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073333 5.684209 5.842366 4.953422 5.699925 37 H 8.504898 6.461451 6.755462 6.299468 7.055879 38 H 9.958007 8.250091 8.488244 8.260477 8.862085 39 H 8.496057 7.238756 6.887876 7.048134 7.168466 40 H 6.745975 5.109843 4.582101 4.582228 4.738093 41 H 3.809765 3.794616 2.720035 3.876125 3.841091 42 H 5.328232 6.089083 5.429933 6.190916 6.118172 43 H 4.911562 5.047596 4.693957 5.099721 5.387773 44 H 2.743727 1.090947 2.192591 2.822933 4.235048 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217205 6.712438 27 C 4.871200 7.219543 6.525792 10.442679 7.322248 28 C 6.131965 8.520188 7.885136 11.776860 8.707320 29 C 6.577222 8.976021 8.528784 12.829394 9.503758 30 C 5.863391 8.196852 7.934521 12.654995 9.048682 31 C 4.511668 6.824611 6.573912 11.416461 7.715001 32 H 6.717557 7.858963 6.955254 8.688581 7.011044 33 H 5.681825 7.573851 7.147671 11.153000 7.986328 34 H 2.438420 4.158140 3.134365 7.031791 3.726185 35 H 2.120690 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940844 37 H 4.824673 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892628 7.118907 6.249187 9.674092 6.856978 42 H 7.645507 10.047782 9.609152 13.845687 10.576904 43 H 6.507026 8.756774 8.636386 13.551738 9.826342 44 H 3.372591 5.092160 4.961933 9.806330 6.069309 45 H 2.548817 3.861779 3.477725 8.049288 4.410261 46 H 2.756492 4.803654 4.175082 8.525108 5.056942 47 H 2.704896 4.535592 4.423417 9.433441 5.598567 48 H 3.435119 5.728406 5.400110 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973708 9.007536 8.961580 7.862381 6.660566 27 C 8.639121 9.535579 9.288871 8.078756 7.007702 28 C 10.025485 10.920455 10.649298 9.419008 8.374437 29 C 10.786251 11.782314 11.638441 10.462441 9.334681 30 C 10.268258 11.367142 11.386867 10.303473 9.083368 31 C 8.911372 10.036430 10.117920 9.085122 7.830576 32 H 7.761397 8.185146 7.909313 7.165245 6.686216 33 H 8.994872 9.944501 9.993479 9.095128 8.052702 34 H 5.046303 5.933749 5.780068 4.672039 3.486337 35 H 6.797127 8.063770 8.385361 7.525356 6.151712 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190137 8.970347 8.591795 7.330652 6.363158 42 H 11.865139 12.848916 12.675957 11.480421 10.375955 43 H 10.999966 12.151712 12.254729 11.216865 9.963321 44 H 7.014820 8.169433 8.490485 7.730049 6.501704 45 H 5.329012 6.429448 6.741469 6.042638 4.859340 46 H 6.421425 7.399878 7.262364 6.094690 4.867620 47 H 6.813357 7.961420 8.092902 7.109030 5.797962 48 H 7.821815 8.914310 8.894370 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454300 6.250332 7.045529 7.114165 33 H 3.003856 3.439691 3.809140 3.825683 3.427336 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098641 36 H 7.272074 8.294956 9.591125 10.017101 9.193425 37 H 8.274149 9.081157 10.453915 11.100040 10.457217 38 H 9.982889 10.554095 11.939662 12.772521 12.313089 39 H 8.090898 8.121518 9.406855 10.543307 10.526785 40 H 5.850906 6.085949 7.431137 8.438524 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959729 4.887289 4.937920 4.012283 45 H 3.452595 4.467017 5.684715 6.104647 5.407506 46 H 3.330280 3.687993 4.792464 5.498565 5.264550 47 H 4.011964 4.752237 5.686136 6.010539 5.442428 48 H 2.666319 3.208602 3.972327 4.292070 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985629 4.160225 0.000000 34 H 4.430154 4.904169 4.871773 0.000000 35 H 2.818474 7.099685 4.746420 3.496033 0.000000 36 H 7.823061 8.658678 8.503183 5.196756 5.216681 37 H 9.077249 8.223365 9.177890 5.574793 6.812898 38 H 10.968036 8.931080 10.784749 6.955764 8.937266 39 H 9.386376 7.220527 9.367295 4.969309 8.062797 40 H 7.080915 6.347703 7.469363 2.716952 5.603337 41 H 3.370825 5.078905 4.003743 3.170886 4.529638 42 H 3.392104 7.810206 4.588060 6.932725 6.068783 43 H 2.137154 7.923259 3.976926 6.554193 4.568834 44 H 2.783450 5.160957 2.709677 3.634155 2.581676 45 H 4.090474 4.596333 3.803752 2.544770 3.047871 46 H 4.263419 7.280272 6.127753 2.638594 3.063296 47 H 4.439473 8.510901 6.752206 3.891689 2.521595 48 H 3.086876 7.768244 5.615345 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194096 8.743690 10.009844 7.271418 5.399508 42 H 11.085377 12.184599 13.843432 11.519467 9.460399 43 H 9.704458 11.105249 13.066671 11.492377 9.196642 44 H 5.979339 7.016357 8.971303 8.255905 6.075118 45 H 4.761614 5.418981 7.242084 6.629256 4.570262 46 H 5.819873 6.867584 8.431884 6.314221 3.971975 47 H 5.435439 7.015256 8.902933 7.514339 5.115244 48 H 6.733480 8.114480 9.912030 8.024158 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933770 4.492468 0.000000 45 H 4.541886 7.159917 6.058753 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392312 47 H 4.919924 6.935395 6.024055 4.927445 4.838893 48 H 3.562826 5.198338 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695717063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151947629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 0.000011 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000327 -0.000003260 -0.000002112 2 9 -0.000000311 -0.000001522 -0.000001057 3 9 0.000002576 0.000003069 0.000001493 4 8 0.000000816 0.000000806 0.000000270 5 7 -0.000002050 0.000000737 0.000001002 6 7 -0.000002437 0.000001611 0.000001565 7 7 -0.000002666 0.000002468 0.000002350 8 7 0.000000334 -0.000000968 -0.000000774 9 7 -0.000000359 0.000001716 0.000001133 10 6 -0.000002837 0.000002225 0.000002439 11 6 -0.000002542 0.000001235 0.000001725 12 6 -0.000001476 -0.000000505 0.000000094 13 6 0.000000236 0.000000139 -0.000000140 14 6 0.000000714 -0.000001563 -0.000001108 15 6 0.000002593 -0.000000972 -0.000001286 16 6 0.000000568 -0.000001732 -0.000001296 17 6 -0.000000591 -0.000002816 -0.000001965 18 6 -0.000000109 -0.000001603 -0.000001068 19 6 0.000000082 0.000000902 0.000001151 20 6 -0.000000161 -0.000000916 -0.000000598 21 6 -0.000001027 -0.000001406 -0.000000796 22 6 -0.000001132 -0.000000713 -0.000000234 23 6 -0.000000379 0.000000508 0.000000257 24 6 0.000000710 0.000000914 0.000000415 25 6 0.000000516 0.000000349 -0.000000014 26 6 0.000000608 0.000000314 0.000000182 27 6 0.000001552 0.000001523 0.000000646 28 6 0.000001671 0.000002006 0.000000984 29 6 0.000001492 0.000001211 0.000000491 30 6 0.000000795 0.000000028 -0.000000174 31 6 0.000000208 -0.000000289 -0.000000315 32 1 -0.000003152 0.000003162 0.000002980 33 1 -0.000002276 0.000000964 0.000001173 34 1 0.000000562 0.000000513 0.000000287 35 1 0.000000457 -0.000001953 -0.000001509 36 1 -0.000000947 -0.000003517 -0.000002264 37 1 -0.000001658 -0.000002350 -0.000001181 38 1 -0.000001693 -0.000001160 -0.000000343 39 1 0.000001290 0.000001835 0.000000961 40 1 0.000001334 0.000000644 0.000000124 41 1 0.000001703 0.000002085 0.000001075 42 1 0.000001760 0.000001579 0.000000692 43 1 0.000000465 -0.000000569 -0.000000518 44 1 -0.000001890 -0.000001005 -0.000000280 45 1 -0.000001828 -0.000000678 -0.000000045 46 1 0.000002937 -0.000000326 -0.000000980 47 1 0.000002967 -0.000001914 -0.000002096 48 1 0.000002904 -0.000000804 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000061 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 93 DE= 2.91D-11 DEPred=-1.04D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00327 0.00381 0.00407 0.00860 Eigenvalues --- 0.01013 0.01153 0.01444 0.01642 0.01654 Eigenvalues --- 0.01820 0.01892 0.02043 0.02065 0.02122 Eigenvalues --- 0.02126 0.02143 0.02170 0.02184 0.02189 Eigenvalues --- 0.02192 0.02199 0.02216 0.02219 0.02223 Eigenvalues --- 0.02238 0.02242 0.02276 0.02319 0.02481 Eigenvalues --- 0.02496 0.02525 0.02955 0.03323 0.04309 Eigenvalues --- 0.04640 0.04909 0.04961 0.05449 0.05532 Eigenvalues --- 0.05644 0.05887 0.05976 0.06235 0.07008 Eigenvalues --- 0.07449 0.08282 0.08807 0.09323 0.12593 Eigenvalues --- 0.14836 0.15355 0.15877 0.15921 0.15988 Eigenvalues --- 0.16002 0.16003 0.16007 0.16011 0.16023 Eigenvalues --- 0.16046 0.16066 0.16230 0.16730 0.18459 Eigenvalues --- 0.19198 0.19963 0.21700 0.22029 0.22136 Eigenvalues --- 0.22779 0.22998 0.23314 0.23564 0.23934 Eigenvalues --- 0.24577 0.24681 0.24911 0.24990 0.25002 Eigenvalues --- 0.25064 0.25648 0.25903 0.26088 0.26843 Eigenvalues --- 0.27379 0.28074 0.29214 0.30655 0.30774 Eigenvalues --- 0.31206 0.33140 0.33823 0.34433 0.34494 Eigenvalues --- 0.34627 0.34646 0.34724 0.35016 0.35312 Eigenvalues --- 0.35373 0.35389 0.35441 0.35472 0.35501 Eigenvalues --- 0.35665 0.36011 0.36023 0.36220 0.36871 Eigenvalues --- 0.40753 0.41272 0.41653 0.42545 0.42757 Eigenvalues --- 0.43120 0.44031 0.45417 0.46252 0.46531 Eigenvalues --- 0.46688 0.46985 0.47106 0.47414 0.47772 Eigenvalues --- 0.47986 0.48254 0.48965 0.50257 0.51013 Eigenvalues --- 0.52191 0.52807 0.54118 0.55995 0.59027 Eigenvalues --- 0.65465 0.67615 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.03533792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61135294D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15168 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10676 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00000 0.00000 -3.04850 D13 0.09834 0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 0.00000 0.00000 0.00001 0.00001 -1.57562 D15 2.56755 0.00000 0.00000 0.00001 0.00001 2.56756 D16 0.51697 0.00000 0.00000 0.00001 0.00001 0.51698 D17 1.45052 0.00000 0.00000 0.00001 0.00001 1.45053 D18 -0.68949 0.00000 0.00000 0.00001 0.00001 -0.68948 D19 -2.74007 0.00000 0.00000 0.00001 0.00001 -2.74006 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D25 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D28 0.01449 0.00000 0.00000 -0.00000 -0.00000 0.01449 D29 -3.13913 0.00000 0.00000 0.00000 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0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.074499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996094 7.974772 6.693966 2 9 0 -2.038121 10.787600 2.824724 3 9 0 2.440930 9.512452 0.035157 4 8 0 1.047962 8.396761 4.481093 5 7 0 1.087962 11.138975 5.108306 6 7 0 2.083381 10.848613 5.971063 7 7 0 2.747631 12.428206 4.491595 8 7 0 -0.526358 7.362094 6.472252 9 7 0 3.815203 4.285650 11.925241 10 6 0 3.051681 11.648944 5.561517 11 6 0 1.503460 12.072340 4.231497 12 6 0 -0.148067 10.400034 5.135559 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387578 8.313201 4.362781 15 6 0 -1.368420 7.090128 3.438878 16 6 0 -1.515887 7.867165 5.790908 17 6 0 -2.201048 7.294988 8.054197 18 6 0 -0.886089 7.039116 7.760470 19 6 0 3.019307 4.756749 11.220328 20 6 0 0.115065 6.461042 8.663562 21 6 0 -0.087303 6.431080 10.051184 22 6 0 0.859959 5.870652 10.893296 23 6 0 2.038733 5.334208 10.354927 24 6 0 2.256694 5.368055 8.970780 25 6 0 1.300319 5.927649 8.137041 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189581 9.340257 2.017443 28 6 0 1.330587 9.824667 0.724669 29 6 0 0.366464 10.621252 0.122430 30 6 0 -0.777357 10.936654 0.850038 31 6 0 -0.915588 10.450059 2.140774 32 1 0 4.011487 11.675294 6.058944 33 1 0 0.873600 12.455468 3.441222 34 1 0 0.878915 7.970450 5.343517 35 1 0 -2.246655 8.942997 4.115830 36 1 0 -2.738730 7.100989 8.971611 37 1 0 -0.983962 6.867147 10.480743 38 1 0 0.700983 5.852496 11.966626 39 1 0 3.171304 4.953815 8.558883 40 1 0 1.460960 5.950326 7.064526 41 1 0 1.965230 8.729714 2.462899 42 1 0 0.512644 10.983703 -0.889366 43 1 0 -1.563612 11.555360 0.430276 44 1 0 -0.969546 11.061138 4.855780 45 1 0 -0.295160 10.072929 6.166295 46 1 0 -0.483413 6.483236 3.642191 47 1 0 -2.259535 6.476119 3.593539 48 1 0 -1.340567 7.402905 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878600 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629176 4.240705 4.790770 0.000000 5 N 5.404259 3.887237 5.496630 2.813314 0.000000 6 N 5.880699 5.185552 6.094927 3.050194 1.348895 7 N 7.594333 5.326676 5.334372 4.375104 2.190194 8 N 2.554237 5.227234 7.407093 2.741119 4.327957 9 N 9.347172 12.623635 13.060712 8.942829 10.043730 10 C 7.166419 5.842776 5.956363 3.969748 2.078860 11 C 6.565044 4.021488 5.004112 3.712097 1.346330 12 C 4.052381 3.010394 5.788333 2.423203 1.440328 13 C 4.016558 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830027 15 C 3.745332 3.807490 5.653682 2.938095 5.021351 16 C 1.737269 4.195225 7.175796 2.927355 4.236829 17 C 1.715935 6.290649 9.527335 4.953487 5.854237 18 C 2.542637 6.303958 8.767377 4.042037 5.266848 19 C 8.187104 11.508036 12.167961 7.909056 9.045425 20 C 3.981206 7.579402 9.442993 4.702164 5.955622 21 C 4.702655 8.660640 10.779964 6.014868 6.926584 22 C 6.077075 9.883172 11.561200 6.894411 7.827728 23 C 6.762004 10.152053 11.140787 6.697968 7.882025 24 C 6.290520 9.251535 9.851666 5.548998 7.041886 25 C 4.973163 7.936310 8.932655 4.418840 6.031273 26 C 5.250961 2.377754 3.626516 2.353828 2.971198 27 C 6.422951 3.628301 2.350528 2.641934 3.577590 28 C 7.600973 4.084809 1.343788 4.028587 4.582854 29 C 7.841922 3.621063 2.353818 4.940723 5.064342 30 C 6.917155 2.347579 3.612445 4.792433 4.653300 31 C 5.584542 1.357131 4.071725 3.680850 3.646240 32 H 7.950051 6.917075 6.590185 4.692640 3.120632 33 H 6.755110 3.411741 4.766460 4.193429 2.135012 34 H 4.103587 4.773861 5.744245 0.976776 3.184113 35 H 2.854103 2.261194 6.240963 3.359508 4.114244 36 H 2.453039 7.201816 10.606801 6.015214 6.773036 37 H 4.428904 8.665785 11.306538 6.516459 7.169691 38 H 6.780367 10.743943 12.600899 7.913714 8.667939 39 H 7.116241 9.698027 9.693736 5.743764 7.382614 40 H 4.909280 7.322480 7.941102 3.581862 5.557698 41 H 6.564038 4.515821 2.594784 2.241728 3.684063 42 H 8.880981 4.509914 2.595691 5.985037 6.027203 43 H 7.355707 2.558905 4.512865 5.762481 5.393347 44 H 4.124498 2.311247 6.104767 3.362981 2.074408 45 H 3.460599 3.835982 6.737297 2.730096 2.041769 46 H 4.225113 4.648969 5.544242 2.590452 5.127828 47 H 3.521523 4.385084 6.631423 3.926341 5.936538 48 H 4.645021 3.482836 4.929888 3.325336 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383805 6.348818 0.000000 9 N 9.029061 11.077004 7.618973 0.000000 10 C 1.321310 1.358097 5.657639 9.762072 0.000000 11 C 2.204519 1.319945 5.597103 11.187958 2.084516 12 C 2.424593 3.593499 3.340499 9.959568 3.461156 13 C 3.273219 4.333058 2.940465 9.943081 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696763 6.822402 3.159809 10.332154 6.695199 16 C 4.677203 6.377217 1.303263 8.881318 5.934404 17 C 5.943402 7.970663 2.304699 7.761210 7.263714 18 C 5.150922 7.275421 1.375945 6.857772 6.449181 19 C 8.095774 10.207884 6.473313 1.162879 8.917709 20 C 5.511316 7.742270 2.454619 5.390909 6.720172 21 C 6.393267 8.655137 3.724018 4.831616 7.565477 22 C 7.106704 9.356633 4.867433 3.508648 8.162118 23 C 7.044780 9.230710 5.076138 2.592529 7.992417 24 C 6.250189 8.375551 4.238421 3.511323 7.190594 25 C 5.433281 7.592182 2.857605 4.834384 6.514124 26 C 3.988635 4.244572 4.400541 11.270056 4.569793 27 C 4.324942 4.252573 5.167485 11.428360 4.621462 28 C 5.398130 4.793345 6.522823 12.739970 5.448417 29 C 6.099672 5.293830 7.193016 13.832570 6.152252 30 C 5.866555 5.283106 6.667066 13.710857 6.112849 31 C 4.880960 4.781067 5.333735 12.494644 5.373828 32 H 2.099694 2.149602 6.274277 9.437098 1.081367 33 H 3.231972 2.148492 6.090114 12.139915 3.144864 34 H 3.182511 4.908101 1.902349 8.094358 4.277821 35 H 5.081582 6.101703 3.318344 10.928125 6.122461 36 H 6.804464 8.862840 3.348067 7.720369 8.114277 37 H 6.752621 8.984434 4.064772 5.637614 7.959321 38 H 7.925843 10.163897 5.828670 3.486415 8.952654 39 H 6.529092 8.519909 4.881244 3.491908 7.336434 40 H 5.057301 7.087907 2.508648 5.651563 6.104398 41 H 4.100110 4.290292 4.914601 10.616403 4.393599 42 H 7.039243 6.003041 8.269764 14.831890 6.964420 43 H 6.670859 5.986902 7.427304 14.625818 6.902124 44 H 3.257206 3.977300 4.061074 10.898549 4.124785 45 H 2.509434 4.196489 2.737826 9.140741 3.748456 46 H 5.573921 6.819369 2.963694 9.587305 6.547155 47 H 6.605471 7.829786 3.475032 10.541246 7.670728 48 H 6.033844 6.809996 4.161068 11.277645 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532929 0.000000 16 C 5.406637 2.952261 2.506223 1.501652 2.481447 17 C 7.152587 4.730168 4.783384 3.914721 4.694295 18 C 6.595221 4.327887 4.230248 3.663205 4.348724 19 C 10.230319 8.882755 8.860125 8.893533 9.232972 20 C 7.284058 5.294497 5.230217 4.917840 5.467522 21 C 8.259728 6.318201 6.466229 6.131152 6.767437 22 C 9.124396 7.394793 7.527904 7.325646 7.875350 23 C 9.120600 7.595162 7.562610 7.517966 7.907192 24 C 8.244732 6.768502 6.539457 6.571778 6.834393 25 C 7.283665 5.577539 5.289776 5.211592 5.526867 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530557 3.554585 2.528351 3.632796 3.691467 28 C 4.168903 4.687580 3.803897 4.786314 4.704176 29 C 4.503648 5.044317 4.345678 5.136568 5.145628 30 C 4.233931 4.364591 3.844057 4.426538 4.674100 31 C 3.585346 3.091978 2.557174 3.118694 3.630326 32 H 3.128483 4.447562 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508404 4.808386 5.814941 34 H 4.295596 2.645906 1.921542 2.493253 3.074595 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073363 5.684235 5.842377 4.953421 5.699912 37 H 8.504963 6.461502 6.755495 6.299480 7.055877 38 H 9.958045 8.250119 8.488265 8.260485 8.862091 39 H 8.495962 7.238693 6.887843 7.048131 7.168499 40 H 6.745881 5.109773 4.582059 4.582224 4.738129 41 H 3.809766 3.794615 2.720036 3.876126 3.841094 42 H 5.328234 6.089082 5.429933 6.190918 6.118171 43 H 4.911566 5.047596 4.693958 5.099723 5.387771 44 H 2.743724 1.090946 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960958 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228036 0.000000 21 C 4.717324 3.033515 2.501027 3.717702 1.402621 22 C 5.972024 4.411233 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942131 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217956 5.720226 10.217202 6.712440 27 C 4.871201 7.219549 6.525796 10.442679 7.322251 28 C 6.131966 8.520193 7.885140 11.776860 8.707323 29 C 6.577225 8.976028 8.528788 12.829392 9.503761 30 C 5.863394 8.196861 7.934525 12.654991 9.048683 31 C 4.511672 6.824621 6.573917 11.416456 7.715002 32 H 6.717556 7.858988 6.955256 8.688531 7.011031 33 H 5.681831 7.573873 7.147676 11.152974 7.986323 34 H 2.438423 4.158149 3.134371 7.031789 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940846 37 H 4.824680 2.748176 2.727460 4.585513 2.162159 38 H 6.863883 5.080321 4.649582 2.670627 3.409379 39 H 6.174063 5.882003 4.631239 2.673056 3.409293 40 H 3.762711 4.024658 2.679262 4.596060 2.151553 41 H 4.892628 7.118913 6.249191 9.674093 6.856981 42 H 7.645509 10.047789 9.609156 13.845685 10.576907 43 H 6.507030 8.756783 8.636390 13.551733 9.826343 44 H 3.372599 5.092186 4.961940 9.806312 6.069306 45 H 2.548821 3.861805 3.477731 8.049268 4.410256 46 H 2.756492 4.803645 4.175090 8.525137 5.056959 47 H 2.704894 4.535574 4.423419 9.433468 5.598579 48 H 3.435119 5.728397 5.400115 10.195740 6.506970 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973725 9.007549 8.961579 7.862363 6.660548 27 C 8.639140 9.535595 9.288872 8.078739 7.007684 28 C 10.025504 10.920471 10.649299 9.418992 8.374420 29 C 10.786269 11.782329 11.638441 10.462425 9.334665 30 C 10.268274 11.367155 11.386864 10.303456 9.083352 31 C 8.911388 10.036442 10.117917 9.085104 7.830559 32 H 7.761433 8.185167 7.909273 7.165149 6.686131 33 H 8.994898 9.944516 9.993458 9.095075 8.052654 34 H 5.046322 5.933764 5.780068 4.672020 3.486315 35 H 6.797129 8.063771 8.385359 7.525351 6.151707 36 H 2.940122 4.261123 5.278184 5.287468 4.288024 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190157 8.970365 8.591796 7.330635 6.363140 42 H 11.865157 12.848931 12.675956 11.480405 10.375940 43 H 10.999982 12.151723 12.254726 11.216848 9.963305 44 H 7.014843 8.169446 8.490471 7.730010 6.501667 45 H 5.329037 6.429462 6.741452 6.042594 4.859295 46 H 6.421434 7.399894 7.262390 6.094725 4.867654 47 H 6.813354 7.961425 8.092925 7.109068 5.797999 48 H 7.821822 8.914321 8.894390 7.769398 6.492932 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454290 6.250322 7.045522 7.114163 33 H 3.003864 3.439700 3.809149 3.825692 3.427344 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058870 4.098646 36 H 7.272083 8.294962 9.591131 10.017109 9.193435 37 H 8.274181 9.081191 10.453949 11.100072 10.457249 38 H 9.982912 10.554120 11.939688 12.772545 12.313110 39 H 8.090867 8.121486 9.406824 10.543277 10.526755 40 H 5.850870 6.085912 7.431103 8.438493 8.276073 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937917 4.012281 45 H 3.452594 4.467017 5.684714 6.104646 5.407506 46 H 3.330278 3.687992 4.792462 5.498561 5.264547 47 H 4.011964 4.752239 5.686138 6.010540 5.442428 48 H 2.666319 3.208605 3.972330 4.292070 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985637 4.160225 0.000000 34 H 4.430154 4.904152 4.871770 0.000000 35 H 2.818478 7.099682 4.746424 3.496034 0.000000 36 H 7.823071 8.658713 8.503209 5.196766 5.216679 37 H 9.077280 8.223448 9.177948 5.574826 6.812905 38 H 10.968056 8.931132 10.784783 6.955786 8.937269 39 H 9.386347 7.220380 9.367214 4.969277 8.062790 40 H 7.080883 6.347570 7.469284 2.716901 5.603330 41 H 3.370826 5.078892 4.003751 3.170886 4.529641 42 H 3.392104 7.810199 4.588068 6.932725 6.068788 43 H 2.137154 7.923258 3.976933 6.554193 4.568839 44 H 2.783448 5.160957 2.709671 3.634151 2.581677 45 H 4.090474 4.596336 3.803750 2.544766 3.047866 46 H 4.263415 7.280267 6.127759 2.638608 3.063296 47 H 4.439473 8.510896 6.752211 3.891699 2.521595 48 H 3.086872 7.768240 5.615351 3.736401 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326235 0.000000 38 H 4.728686 2.465036 0.000000 39 H 6.301523 4.961917 4.303815 0.000000 40 H 4.753777 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743724 10.009871 7.271385 5.399467 42 H 11.085385 12.184632 13.843456 11.519437 9.460369 43 H 9.704468 11.105279 13.066691 11.492348 9.196614 44 H 5.979369 7.016408 8.971330 8.255847 6.075058 45 H 4.761645 5.419037 7.242113 6.629191 4.570190 46 H 5.819861 6.867586 8.431895 6.314265 3.972022 47 H 5.435416 7.015238 8.902930 7.514390 5.115300 48 H 6.733468 8.114481 9.912039 8.024190 5.638499 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526080 6.463849 6.099972 4.760915 4.392316 47 H 4.919927 6.935397 6.024054 4.927446 4.838893 48 H 3.562832 5.198338 4.597859 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694823371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151054179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 -0.000015 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3334 925. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000052 -0.000003282 -0.000002285 2 9 -0.000000252 -0.000001593 -0.000001046 3 9 0.000002540 0.000003094 0.000001487 4 8 0.000000691 0.000000893 0.000000367 5 7 -0.000002199 0.000000926 0.000000882 6 7 -0.000002161 0.000001484 0.000001810 7 7 -0.000003091 0.000002419 0.000002403 8 7 0.000000438 -0.000001110 -0.000000710 9 7 -0.000000302 0.000001639 0.000001188 10 6 -0.000002882 0.000002216 0.000002392 11 6 -0.000002163 0.000001360 0.000001490 12 6 -0.000001643 -0.000000686 0.000000033 13 6 0.000000568 0.000000213 -0.000000156 14 6 0.000000655 -0.000001714 -0.000000966 15 6 0.000002605 -0.000000886 -0.000001294 16 6 -0.000000001 -0.000001426 -0.000001467 17 6 -0.000000581 -0.000002771 -0.000001908 18 6 -0.000000056 -0.000001662 -0.000000977 19 6 -0.000000208 0.000001134 0.000000885 20 6 -0.000000036 -0.000000970 -0.000000624 21 6 -0.000001011 -0.000001355 -0.000000833 22 6 -0.000000896 -0.000000804 -0.000000288 23 6 -0.000000297 0.000000437 0.000000281 24 6 0.000000557 0.000000939 0.000000535 25 6 0.000000555 0.000000242 0.000000094 26 6 0.000000642 0.000000327 -0.000000019 27 6 0.000001442 0.000001547 0.000000682 28 6 0.000001809 0.000001876 0.000001104 29 6 0.000001493 0.000001252 0.000000392 30 6 0.000000716 0.000000040 -0.000000096 31 6 0.000000255 -0.000000360 -0.000000138 32 1 -0.000003189 0.000003167 0.000002985 33 1 -0.000002219 0.000000892 0.000001235 34 1 0.000000548 0.000000521 0.000000248 35 1 0.000000484 -0.000001943 -0.000001551 36 1 -0.000000907 -0.000003552 -0.000002223 37 1 -0.000001682 -0.000002255 -0.000001191 38 1 -0.000001685 -0.000001118 -0.000000349 39 1 0.000001219 0.000001813 0.000000988 40 1 0.000001292 0.000000625 0.000000136 41 1 0.000001644 0.000002150 0.000001068 42 1 0.000001772 0.000001594 0.000000642 43 1 0.000000429 -0.000000552 -0.000000544 44 1 -0.000001895 -0.000000991 -0.000000246 45 1 -0.000001789 -0.000000680 0.000000010 46 1 0.000002932 -0.000000317 -0.000000996 47 1 0.000002995 -0.000001926 -0.000002112 48 1 0.000002917 -0.000000844 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001493 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 0.000000058 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 94 DE= -4.55D-11 DEPred=-2.07D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00269 0.00321 0.00350 0.00403 0.00851 Eigenvalues --- 0.01024 0.01166 0.01455 0.01619 0.01651 Eigenvalues --- 0.01815 0.01890 0.02037 0.02065 0.02124 Eigenvalues --- 0.02125 0.02148 0.02171 0.02180 0.02191 Eigenvalues --- 0.02193 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02285 0.02315 0.02484 Eigenvalues --- 0.02501 0.02524 0.02965 0.03328 0.04365 Eigenvalues --- 0.04596 0.04934 0.04987 0.05448 0.05534 Eigenvalues --- 0.05651 0.05868 0.06034 0.06254 0.07162 Eigenvalues --- 0.07461 0.08281 0.08746 0.09320 0.12588 Eigenvalues --- 0.14829 0.15222 0.15884 0.15919 0.15988 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16022 Eigenvalues --- 0.16056 0.16064 0.16216 0.16703 0.18477 Eigenvalues --- 0.19221 0.19898 0.21759 0.22025 0.22113 Eigenvalues --- 0.22876 0.22998 0.23326 0.23565 0.23942 Eigenvalues --- 0.24391 0.24671 0.24913 0.24984 0.25008 Eigenvalues --- 0.25080 0.25683 0.25910 0.26085 0.26701 Eigenvalues --- 0.27244 0.28083 0.29211 0.30653 0.30776 Eigenvalues --- 0.31196 0.33122 0.33846 0.34430 0.34499 Eigenvalues --- 0.34625 0.34638 0.34730 0.35019 0.35314 Eigenvalues --- 0.35374 0.35390 0.35441 0.35472 0.35503 Eigenvalues --- 0.35667 0.35995 0.36022 0.36239 0.36854 Eigenvalues --- 0.40558 0.41338 0.41369 0.42545 0.42786 Eigenvalues --- 0.43167 0.44127 0.45417 0.46272 0.46526 Eigenvalues --- 0.46645 0.46995 0.47097 0.47423 0.47780 Eigenvalues --- 0.48003 0.48228 0.49102 0.50296 0.51013 Eigenvalues --- 0.52232 0.52808 0.54171 0.55982 0.59025 Eigenvalues --- 0.65491 0.67696 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.93626347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68637999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.984188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974801 6.693974 2 9 0 -2.038126 10.787586 2.824717 3 9 0 2.440943 9.512461 0.035166 4 8 0 1.047969 8.396774 4.481103 5 7 0 1.087943 11.138991 5.108309 6 7 0 2.083358 10.848645 5.971075 7 7 0 2.747604 12.428234 4.491602 8 7 0 -0.526356 7.362085 6.472247 9 7 0 3.815189 4.285603 11.925227 10 6 0 3.051653 11.648982 5.561532 11 6 0 1.503438 12.072353 4.231496 12 6 0 -0.148079 10.400038 5.135558 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387570 8.313194 4.362778 15 6 0 -1.368396 7.090117 3.438880 16 6 0 -1.515883 7.867165 5.790906 17 6 0 -2.201035 7.295018 8.054205 18 6 0 -0.886082 7.039124 7.760470 19 6 0 3.019297 4.756713 11.220317 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087274 6.431126 10.051186 22 6 0 0.859985 5.870687 10.893295 23 6 0 2.038727 5.334184 10.354919 24 6 0 2.256663 5.367983 8.970766 25 6 0 1.300293 5.927589 8.137030 26 6 0 0.048406 9.649377 2.757047 27 6 0 1.189590 9.340263 2.017448 28 6 0 1.330596 9.824670 0.724674 29 6 0 0.366469 10.621247 0.122430 30 6 0 -0.777357 10.936644 0.850034 31 6 0 -0.915588 10.450051 2.140770 32 1 0 4.011454 11.675346 6.058966 33 1 0 0.873582 12.455469 3.441213 34 1 0 0.878917 7.970454 5.343521 35 1 0 -2.246651 8.942982 4.115818 36 1 0 -2.738712 7.101032 8.971625 37 1 0 -0.983908 6.867242 10.480749 38 1 0 0.701029 5.852570 11.966630 39 1 0 3.171249 4.953697 8.558864 40 1 0 1.460913 5.950230 7.064510 41 1 0 1.965241 8.729727 2.462909 42 1 0 0.512649 10.983697 -0.889367 43 1 0 -1.563615 11.555342 0.430268 44 1 0 -0.969565 11.061134 4.855777 45 1 0 -0.295171 10.072933 6.166294 46 1 0 -0.483385 6.483233 3.642202 47 1 0 -2.259507 6.476101 3.593538 48 1 0 -1.340537 7.402889 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733003 5.428590 0.000000 4 O 4.629168 4.240704 4.790772 0.000000 5 N 5.404228 3.887234 5.496635 2.813315 0.000000 6 N 5.880669 5.185550 6.094939 3.050200 1.348895 7 N 7.594301 5.326672 5.334379 4.375104 2.190194 8 N 2.554237 5.227235 7.407091 2.741120 4.327968 9 N 9.347170 12.623643 13.060711 8.942831 10.043762 10 C 7.166388 5.842774 5.956376 3.969753 2.078860 11 C 6.565014 4.021484 5.004113 3.712094 1.346330 12 C 4.052351 3.010392 5.788336 2.423202 1.440328 13 C 4.016546 2.880682 4.878260 1.402738 2.473105 14 C 2.852418 2.985208 5.901185 2.439844 3.830028 15 C 3.745351 3.807494 5.653679 2.938094 5.021351 16 C 1.737269 4.195221 7.175794 2.927355 4.236826 17 C 1.715935 6.290638 9.527330 4.953479 5.854213 18 C 2.542637 6.303954 8.767373 4.042031 5.266844 19 C 8.187102 11.508043 12.167959 7.909057 9.045453 20 C 3.981205 7.579402 9.442989 4.702160 5.955628 21 C 4.702655 8.660625 10.779943 6.014846 6.926554 22 C 6.077075 9.883162 11.561182 6.894394 7.827710 23 C 6.762002 10.152057 11.140785 6.697968 7.882048 24 C 6.290517 9.251553 9.851681 5.549017 7.041947 25 C 4.973160 7.936327 8.932670 4.418862 6.031331 26 C 5.250952 2.377754 3.626516 2.353828 2.971198 27 C 6.422944 3.628301 2.350528 2.641936 3.577594 28 C 7.600966 4.084810 1.343788 4.028589 4.582857 29 C 7.841914 3.621063 2.353818 4.940724 5.064344 30 C 6.917144 2.347579 3.612445 4.792433 4.653300 31 C 5.584530 1.357131 4.071725 3.680850 3.646239 32 H 7.950020 6.917074 6.590201 4.692647 3.120632 33 H 6.755082 3.411736 4.766453 4.193422 2.135012 34 H 4.103578 4.773861 5.744245 0.976776 3.184123 35 H 2.854104 2.261192 6.240959 3.359508 4.114245 36 H 2.453040 7.201804 10.606796 6.015204 6.773006 37 H 4.428905 8.665755 11.306503 6.516421 7.169625 38 H 6.780368 10.743925 12.600871 7.913688 8.667901 39 H 7.116238 9.698056 9.693767 5.743800 7.382706 40 H 4.909275 7.322508 7.941136 3.581912 5.557793 41 H 6.564033 4.515820 2.594784 2.241730 3.684067 42 H 8.880974 4.509914 2.595691 5.985038 6.027205 43 H 7.355695 2.558905 4.512865 5.762481 5.393346 44 H 4.124462 2.311246 6.104772 3.362980 2.074409 45 H 3.460566 3.835983 6.737298 2.730092 2.041768 46 H 4.225130 4.648973 5.544243 2.590451 5.127828 47 H 3.521554 4.385088 6.631419 3.926340 5.936538 48 H 4.645038 3.482843 4.929882 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383821 6.348829 0.000000 9 N 9.029102 11.077046 7.618973 0.000000 10 C 1.321310 1.358097 5.657653 9.762119 0.000000 11 C 2.204519 1.319944 5.597112 11.187992 2.084516 12 C 2.424593 3.593499 3.340508 9.959589 3.461156 13 C 3.273223 4.333057 2.940468 9.943087 4.231076 14 C 4.589388 5.835222 2.469041 10.024013 5.680775 15 C 5.696767 6.822402 3.159796 10.332131 6.695202 16 C 4.677203 6.377214 1.303263 8.881318 5.934403 17 C 5.943376 7.970638 2.304699 7.761207 7.263688 18 C 5.150919 7.275416 1.375945 6.857771 6.449177 19 C 8.095810 10.207920 6.473313 1.162879 8.917750 20 C 5.511326 7.742278 2.454619 5.390908 6.720182 21 C 6.393232 8.655102 3.724014 4.831616 7.565440 22 C 7.106684 9.356612 4.867430 3.508648 8.162096 23 C 7.044810 9.230738 5.076137 2.592529 7.992450 24 C 6.250267 8.375624 4.238423 3.511323 7.190678 25 C 5.433355 7.592248 2.857608 4.834383 6.514200 26 C 3.988640 4.244572 4.400542 11.270060 4.569797 27 C 4.324952 4.252577 5.167485 11.428361 4.621471 28 C 5.398139 4.793350 6.522822 12.739971 5.448426 29 C 6.099678 5.293833 7.193015 13.832573 6.152258 30 C 5.866558 5.283106 6.667065 13.710862 6.112852 31 C 4.880962 4.781066 5.333735 12.494649 5.373830 32 H 2.099694 2.149602 6.274293 9.437152 1.081367 33 H 3.231972 2.148492 6.090120 12.139945 3.144864 34 H 3.182528 4.908111 1.902348 8.094361 4.277836 35 H 5.081586 6.101702 3.318345 10.928127 6.122463 36 H 6.804430 8.862807 3.348067 7.720364 8.114241 37 H 6.752544 8.984358 4.064764 5.637615 7.959240 38 H 7.925798 10.163850 5.828666 3.486415 8.952603 39 H 6.529209 8.520023 4.881248 3.491906 7.336562 40 H 5.057421 7.088015 2.508654 5.651563 6.104520 41 H 4.100121 4.290296 4.914600 10.616402 4.393610 42 H 7.039249 6.003044 8.269762 14.831893 6.964426 43 H 6.670861 5.986901 7.427303 14.625824 6.902126 44 H 3.257204 3.977301 4.061080 10.898569 4.124785 45 H 2.509431 4.196488 2.737837 9.140763 3.748453 46 H 5.573925 6.819369 2.963677 9.587274 6.547158 47 H 6.605475 7.829786 3.475017 10.541217 7.670731 48 H 6.033848 6.809996 4.161057 11.277620 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152564 4.730146 4.783374 3.914722 4.694305 18 C 6.595216 4.327881 4.230243 3.663203 4.348720 19 C 10.230349 8.882774 8.860130 8.893530 9.232950 20 C 7.284064 5.294501 5.230216 4.917837 5.467511 21 C 8.259697 6.318176 6.466211 6.131145 6.767432 22 C 9.124378 7.394778 7.527890 7.325640 7.875341 23 C 9.120623 7.595177 7.562613 7.517963 7.907173 24 C 8.244793 6.768544 6.539477 6.571778 6.834366 25 C 7.283721 5.577581 5.289798 5.211593 5.526842 26 C 3.187779 2.501882 1.520215 2.534913 3.003670 27 C 3.530556 3.554587 2.528351 3.632794 3.691465 28 C 4.168903 4.687583 3.803897 4.786313 4.704174 29 C 4.503647 5.044319 4.345678 5.136566 5.145627 30 C 4.233928 4.364591 3.844057 4.426536 4.674101 31 C 3.585343 3.091978 2.557174 3.118692 3.630328 32 H 3.128483 4.447562 5.156852 6.582598 7.538698 33 H 1.080761 2.852962 3.508399 4.808382 5.814935 34 H 4.295603 2.645911 1.921543 2.493250 3.074584 35 H 4.885644 2.750798 2.170792 1.093454 2.159325 36 H 8.073333 5.684208 5.842366 4.953422 5.699925 37 H 8.504895 6.461449 6.755461 6.299468 7.055879 38 H 9.958005 8.250090 8.488243 8.260477 8.862085 39 H 8.496056 7.238756 6.887876 7.048134 7.168466 40 H 6.745974 5.109843 4.582101 4.582228 4.738093 41 H 3.809765 3.794616 2.720035 3.876125 3.841090 42 H 5.328233 6.089084 5.429933 6.190916 6.118171 43 H 4.911563 5.047597 4.693957 5.099721 5.387773 44 H 2.743727 1.090947 2.192591 2.822933 4.235048 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972021 4.411234 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217205 6.712438 27 C 4.871200 7.219543 6.525792 10.442679 7.322248 28 C 6.131964 8.520187 7.885136 11.776860 8.707320 29 C 6.577222 8.976020 8.528784 12.829394 9.503758 30 C 5.863390 8.196852 7.934521 12.654995 9.048681 31 C 4.511668 6.824611 6.573912 11.416460 7.715001 32 H 6.717556 7.858962 6.955253 8.688579 7.011042 33 H 5.681825 7.573851 7.147671 11.152999 7.986327 34 H 2.438420 4.158140 3.134365 7.031791 3.726184 35 H 2.120691 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674092 6.856977 42 H 7.645506 10.047782 9.609151 13.845687 10.576904 43 H 6.507026 8.756774 8.636385 13.551738 9.826342 44 H 3.372591 5.092160 4.961933 9.806329 6.069308 45 H 2.548817 3.861779 3.477725 8.049287 4.410260 46 H 2.756492 4.803653 4.175082 8.525108 5.056942 47 H 2.704896 4.535592 4.423416 9.433441 5.598567 48 H 3.435119 5.728406 5.400110 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973707 9.007535 8.961580 7.862381 6.660566 27 C 8.639121 9.535579 9.288871 8.078756 7.007702 28 C 10.025484 10.920454 10.649297 9.419008 8.374436 29 C 10.786250 11.782314 11.638441 10.462441 9.334681 30 C 10.268257 11.367141 11.386866 10.303473 9.083368 31 C 8.911371 10.036430 10.117920 9.085122 7.830576 32 H 7.761394 8.185143 7.909311 7.165243 6.686214 33 H 8.994870 9.944499 9.993477 9.095127 8.052701 34 H 5.046302 5.933749 5.780068 4.672039 3.486337 35 H 6.797127 8.063770 8.385361 7.525356 6.151712 36 H 2.940128 4.261125 5.278179 5.287459 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970346 8.591794 7.330651 6.363158 42 H 11.865138 12.848916 12.675956 11.480420 10.375955 43 H 10.999966 12.151711 12.254729 11.216865 9.963321 44 H 7.014819 8.169432 8.490485 7.730048 6.501704 45 H 5.329011 6.429447 6.741468 6.042638 4.859339 46 H 6.421424 7.399879 7.262364 6.094689 4.867619 47 H 6.813357 7.961420 8.092902 7.109029 5.797961 48 H 7.821815 8.914310 8.894370 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454301 6.250334 7.045531 7.114167 33 H 3.003857 3.439692 3.809141 3.825684 3.427337 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759083 4.045830 5.007387 5.058865 4.098641 36 H 7.272074 8.294955 9.591125 10.017101 9.193425 37 H 8.274148 9.081156 10.453914 11.100038 10.457216 38 H 9.982889 10.554094 11.939661 12.772521 12.313088 39 H 8.090898 8.121518 9.406855 10.543307 10.526785 40 H 5.850906 6.085949 7.431137 8.438524 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959729 4.887289 4.937921 4.012284 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330280 3.687992 4.792463 5.498564 5.264550 47 H 4.011964 4.752236 5.686135 6.010538 5.442428 48 H 2.666319 3.208601 3.972326 4.292069 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985629 4.160224 0.000000 34 H 4.430154 4.904169 4.871772 0.000000 35 H 2.818474 7.099685 4.746421 3.496033 0.000000 36 H 7.823061 8.658676 8.503183 5.196756 5.216682 37 H 9.077248 8.223362 9.177888 5.574792 6.812898 38 H 10.968035 8.931076 10.784748 6.955763 8.937266 39 H 9.386377 7.220526 9.367295 4.969310 8.062797 40 H 7.080915 6.347703 7.469362 2.716952 5.603337 41 H 3.370825 5.078906 4.003743 3.170886 4.529638 42 H 3.392104 7.810208 4.588062 6.932725 6.068783 43 H 2.137154 7.923260 3.976927 6.554193 4.568834 44 H 2.783451 5.160957 2.709677 3.634155 2.581677 45 H 4.090474 4.596332 3.803752 2.544770 3.047871 46 H 4.263419 7.280272 6.127753 2.638594 3.063296 47 H 4.439474 8.510901 6.752206 3.891688 2.521595 48 H 3.086876 7.768244 5.615345 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480206 0.000000 41 H 8.194095 8.743688 10.009843 7.271418 5.399507 42 H 11.085377 12.184598 13.843431 11.519467 9.460399 43 H 9.704459 11.105248 13.066670 11.492377 9.196642 44 H 5.979339 7.016356 8.971301 8.255905 6.075118 45 H 4.761614 5.418979 7.242083 6.629255 4.570262 46 H 5.819873 6.867584 8.431884 6.314221 3.971974 47 H 5.435439 7.015256 8.902934 7.514339 5.115243 48 H 6.733480 8.114479 9.912030 8.024158 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933771 4.492469 0.000000 45 H 4.541886 7.159918 6.058753 1.774487 0.000000 46 H 3.526079 6.463851 6.099976 4.760915 4.392312 47 H 4.919923 6.935395 6.024055 4.927446 4.838893 48 H 3.562825 5.198337 4.597863 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695741945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151972527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2768 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000281 -0.000003237 -0.000002090 2 9 -0.000000269 -0.000001548 -0.000001079 3 9 0.000002610 0.000003062 0.000001468 4 8 0.000000869 0.000000793 0.000000235 5 7 -0.000002085 0.000000849 0.000000970 6 7 -0.000002373 0.000001515 0.000001604 7 7 -0.000002715 0.000002465 0.000002412 8 7 0.000000340 -0.000000960 -0.000000820 9 7 -0.000000337 0.000001710 0.000001149 10 6 -0.000002864 0.000002280 0.000002387 11 6 -0.000002460 0.000001189 0.000001675 12 6 -0.000001496 -0.000000562 0.000000090 13 6 0.000000244 0.000000176 -0.000000193 14 6 0.000000649 -0.000001629 -0.000001072 15 6 0.000002578 -0.000000930 -0.000001267 16 6 0.000000557 -0.000001729 -0.000001314 17 6 -0.000000684 -0.000002802 -0.000002004 18 6 -0.000000091 -0.000001608 -0.000001005 19 6 -0.000000119 0.000001016 0.000000984 20 6 -0.000000128 -0.000000924 -0.000000601 21 6 -0.000001033 -0.000001411 -0.000000743 22 6 -0.000000986 -0.000000777 -0.000000273 23 6 -0.000000308 0.000000461 0.000000304 24 6 0.000000721 0.000000890 0.000000588 25 6 0.000000552 0.000000340 -0.000000019 26 6 0.000000573 0.000000341 0.000000195 27 6 0.000001574 0.000001530 0.000000635 28 6 0.000001649 0.000002004 0.000001034 29 6 0.000001491 0.000001221 0.000000468 30 6 0.000000785 0.000000026 -0.000000155 31 6 0.000000176 -0.000000273 -0.000000270 32 1 -0.000003163 0.000003161 0.000002986 33 1 -0.000002286 0.000000952 0.000001172 34 1 0.000000555 0.000000504 0.000000327 35 1 0.000000472 -0.000001946 -0.000001507 36 1 -0.000000949 -0.000003517 -0.000002264 37 1 -0.000001658 -0.000002340 -0.000001181 38 1 -0.000001706 -0.000001138 -0.000000377 39 1 0.000001242 0.000001840 0.000000947 40 1 0.000001327 0.000000630 0.000000108 41 1 0.000001705 0.000002083 0.000001069 42 1 0.000001755 0.000001580 0.000000691 43 1 0.000000472 -0.000000574 -0.000000527 44 1 -0.000001905 -0.000000987 -0.000000293 45 1 -0.000001833 -0.000000668 -0.000000010 46 1 0.000002944 -0.000000335 -0.000000984 47 1 0.000002982 -0.000001910 -0.000002107 48 1 0.000002904 -0.000000813 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000051 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 95 DE= 3.18D-12 DEPred=-1.98D-11 R=-1.60D-01 Trust test=-1.60D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00325 0.00361 0.00401 0.00858 Eigenvalues --- 0.01018 0.01157 0.01447 0.01636 0.01653 Eigenvalues --- 0.01819 0.01891 0.02045 0.02066 0.02123 Eigenvalues --- 0.02126 0.02146 0.02171 0.02183 0.02189 Eigenvalues --- 0.02193 0.02199 0.02216 0.02219 0.02223 Eigenvalues --- 0.02238 0.02242 0.02278 0.02317 0.02482 Eigenvalues --- 0.02497 0.02526 0.02961 0.03327 0.04324 Eigenvalues --- 0.04633 0.04917 0.04969 0.05450 0.05534 Eigenvalues --- 0.05646 0.05894 0.05997 0.06229 0.07046 Eigenvalues --- 0.07454 0.08282 0.08784 0.09336 0.12599 Eigenvalues --- 0.14839 0.15345 0.15882 0.15921 0.15989 Eigenvalues --- 0.16002 0.16003 0.16007 0.16011 0.16022 Eigenvalues --- 0.16052 0.16067 0.16231 0.16735 0.18483 Eigenvalues --- 0.19210 0.19943 0.21736 0.22027 0.22147 Eigenvalues --- 0.22795 0.22997 0.23313 0.23565 0.23936 Eigenvalues --- 0.24556 0.24683 0.24911 0.24988 0.25004 Eigenvalues --- 0.25071 0.25661 0.25907 0.26094 0.26821 Eigenvalues --- 0.27383 0.28132 0.29219 0.30688 0.30784 Eigenvalues --- 0.31206 0.33155 0.33836 0.34432 0.34496 Eigenvalues --- 0.34633 0.34648 0.34730 0.35017 0.35313 Eigenvalues --- 0.35373 0.35389 0.35441 0.35473 0.35505 Eigenvalues --- 0.35666 0.36018 0.36022 0.36239 0.36885 Eigenvalues --- 0.40720 0.41355 0.41513 0.42558 0.42802 Eigenvalues --- 0.43156 0.44074 0.45417 0.46240 0.46521 Eigenvalues --- 0.46688 0.46993 0.47093 0.47421 0.47778 Eigenvalues --- 0.48002 0.48288 0.49050 0.50202 0.51012 Eigenvalues --- 0.52250 0.52794 0.54115 0.56015 0.59022 Eigenvalues --- 0.65496 0.67600 1.26655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.66321319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62623541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.161137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974780 6.693968 2 9 0 -2.038124 10.787595 2.824722 3 9 0 2.440934 9.512458 0.035160 4 8 0 1.047963 8.396763 4.481095 5 7 0 1.087957 11.138978 5.108307 6 7 0 2.083376 10.848619 5.971065 7 7 0 2.747624 12.428212 4.491597 8 7 0 -0.526358 7.362091 6.472251 9 7 0 3.815201 4.285640 11.925238 10 6 0 3.051675 11.648951 5.561520 11 6 0 1.503455 12.072343 4.231496 12 6 0 -0.148070 10.400034 5.135558 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387577 8.313198 4.362780 15 6 0 -1.368415 7.090125 3.438878 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201045 7.294996 8.054199 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019305 4.756742 11.220326 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087296 6.431091 10.051185 22 6 0 0.859966 5.870661 10.893296 23 6 0 2.038731 5.334203 10.354925 24 6 0 2.256686 5.368037 8.970777 25 6 0 1.300312 5.927633 8.137038 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017444 28 6 0 1.330590 9.824670 0.724671 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777357 10.936652 0.850038 31 6 0 -0.915589 10.450056 2.140773 32 1 0 4.011479 11.675304 6.058948 33 1 0 0.873596 12.455469 3.441220 34 1 0 0.878916 7.970451 5.343518 35 1 0 -2.246655 8.942993 4.115827 36 1 0 -2.738726 7.101001 8.971615 37 1 0 -0.983949 6.867171 10.480745 38 1 0 0.700995 5.852516 11.966627 39 1 0 3.171290 4.953785 8.558878 40 1 0 1.460948 5.950301 7.064522 41 1 0 1.965233 8.729718 2.462902 42 1 0 0.512646 10.983704 -0.889365 43 1 0 -1.563613 11.555356 0.430274 44 1 0 -0.969551 11.061137 4.855778 45 1 0 -0.295163 10.072930 6.166294 46 1 0 -0.483406 6.483235 3.642194 47 1 0 -2.259528 6.476114 3.593538 48 1 0 -1.340560 7.402900 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878596 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240705 4.790770 0.000000 5 N 5.404250 3.887237 5.496629 2.813315 0.000000 6 N 5.880690 5.185553 6.094927 3.050195 1.348895 7 N 7.594324 5.326677 5.334371 4.375104 2.190194 8 N 2.554237 5.227234 7.407094 2.741120 4.327960 9 N 9.347172 12.623637 13.060711 8.942830 10.043737 10 C 7.166410 5.842777 5.956363 3.969749 2.078860 11 C 6.565036 4.021489 5.004110 3.712096 1.346330 12 C 4.052372 3.010394 5.788333 2.423203 1.440328 13 C 4.016555 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830028 15 C 3.745338 3.807490 5.653683 2.938095 5.021351 16 C 1.737269 4.195224 7.175796 2.927356 4.236828 17 C 1.715935 6.290646 9.527334 4.953486 5.854231 18 C 2.542637 6.303957 8.767377 4.042036 5.266847 19 C 8.187104 11.508038 12.167961 7.909056 9.045431 20 C 3.981206 7.579402 9.442993 4.702164 5.955623 21 C 4.702655 8.660636 10.779959 6.014863 6.926576 22 C 6.077075 9.883170 11.561196 6.894408 7.827723 23 C 6.762003 10.152054 11.140787 6.697969 7.882030 24 C 6.290519 9.251540 9.851671 5.549003 7.041901 25 C 4.973162 7.936314 8.932660 4.418846 6.031287 26 C 5.250958 2.377754 3.626516 2.353828 2.971198 27 C 6.422950 3.628301 2.350528 2.641934 3.577590 28 C 7.600971 4.084809 1.343788 4.028587 4.582853 29 C 7.841920 3.621063 2.353818 4.940723 5.064341 30 C 6.917152 2.347579 3.612445 4.792433 4.653299 31 C 5.584538 1.357130 4.071725 3.680850 3.646240 32 H 7.950042 6.917076 6.590185 4.692641 3.120632 33 H 6.755102 3.411742 4.766457 4.193427 2.135012 34 H 4.103585 4.773861 5.744244 0.976776 3.184115 35 H 2.854103 2.261193 6.240963 3.359508 4.114245 36 H 2.453039 7.201813 10.606800 6.015212 6.773028 37 H 4.428904 8.665778 11.306530 6.516450 7.169674 38 H 6.780367 10.743938 12.600892 7.913708 8.667929 39 H 7.116241 9.698034 9.693745 5.743773 7.382637 40 H 4.909279 7.322487 7.941112 3.581875 5.557722 41 H 6.564037 4.515821 2.594784 2.241728 3.684062 42 H 8.880980 4.509914 2.595691 5.985037 6.027202 43 H 7.355704 2.558905 4.512865 5.762481 5.393347 44 H 4.124488 2.311247 6.104767 3.362981 2.074409 45 H 3.460590 3.835983 6.737297 2.730096 2.041769 46 H 4.225118 4.648970 5.544244 2.590451 5.127828 47 H 3.521533 4.385085 6.631424 3.926341 5.936539 48 H 4.645026 3.482837 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383809 6.348821 0.000000 9 N 9.029069 11.077012 7.618973 0.000000 10 C 1.321310 1.358097 5.657642 9.762081 0.000000 11 C 2.204519 1.319944 5.597106 11.187965 2.084516 12 C 2.424593 3.593499 3.340501 9.959572 3.461156 13 C 3.273220 4.333058 2.940466 9.943082 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159806 10.332149 6.695199 16 C 4.677202 6.377216 1.303263 8.881318 5.934403 17 C 5.943395 7.970656 2.304699 7.761210 7.263707 18 C 5.150921 7.275419 1.375945 6.857772 6.449179 19 C 8.095781 10.207891 6.473313 1.162879 8.917717 20 C 5.511318 7.742272 2.454619 5.390909 6.720174 21 C 6.393258 8.655128 3.724017 4.831616 7.565467 22 C 7.106698 9.356627 4.867432 3.508648 8.162111 23 C 7.044786 9.230716 5.076138 2.592529 7.992424 24 C 6.250208 8.375568 4.238422 3.511323 7.190614 25 C 5.433299 7.592198 2.857606 4.834383 6.514142 26 C 3.988636 4.244572 4.400542 11.270056 4.569794 27 C 4.324943 4.252573 5.167486 11.428360 4.621462 28 C 5.398130 4.793344 6.522823 12.739970 5.448416 29 C 6.099672 5.293830 7.193016 13.832570 6.152251 30 C 5.866555 5.283105 6.667066 13.710858 6.112849 31 C 4.880961 4.781067 5.333735 12.494645 5.373829 32 H 2.099694 2.149602 6.274281 9.437108 1.081367 33 H 3.231972 2.148492 6.090116 12.139921 3.144864 34 H 3.182513 4.908103 1.902350 8.094359 4.277823 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804455 8.862831 3.348067 7.720369 8.114267 37 H 6.752602 8.984415 4.064771 5.637614 7.959300 38 H 7.925831 10.163884 5.828669 3.486415 8.952640 39 H 6.529120 8.519937 4.881245 3.491907 7.336464 40 H 5.057330 7.087934 2.508650 5.651563 6.104428 41 H 4.100111 4.290291 4.914602 10.616403 4.393599 42 H 7.039243 6.003039 8.269764 14.831890 6.964419 43 H 6.670860 5.986902 7.427304 14.625819 6.902125 44 H 3.257206 3.977300 4.061076 10.898553 4.124785 45 H 2.509433 4.196489 2.737829 9.140746 3.748455 46 H 5.573921 6.819369 2.963690 9.587297 6.547154 47 H 6.605471 7.829787 3.475028 10.541239 7.670728 48 H 6.033844 6.809996 4.161065 11.277639 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152581 4.730162 4.783382 3.914721 4.694298 18 C 6.595219 4.327885 4.230247 3.663205 4.348724 19 C 10.230325 8.882759 8.860126 8.893532 9.232967 20 C 7.284060 5.294498 5.230217 4.917839 5.467520 21 C 8.259720 6.318195 6.466225 6.131150 6.767436 22 C 9.124391 7.394789 7.527901 7.325645 7.875348 23 C 9.120605 7.595166 7.562611 7.517966 7.907187 24 C 8.244747 6.768512 6.539462 6.571778 6.834387 25 C 7.283679 5.577550 5.289782 5.211592 5.526861 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632796 3.691468 28 C 4.168901 4.687580 3.803897 4.786315 4.704177 29 C 4.503646 5.044317 4.345678 5.136569 5.145629 30 C 4.233930 4.364590 3.844057 4.426538 4.674101 31 C 3.585346 3.091978 2.557174 3.118694 3.630326 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508403 4.808386 5.814940 34 H 4.295597 2.645906 1.921542 2.493253 3.074592 35 H 4.885646 2.750796 2.170792 1.093454 2.159325 36 H 8.073354 5.684228 5.842374 4.953421 5.699916 37 H 8.504946 6.461489 6.755487 6.299477 7.055878 38 H 9.958034 8.250112 8.488260 8.260483 8.862090 39 H 8.495985 7.238708 6.887851 7.048132 7.168491 40 H 6.745905 5.109791 4.582071 4.582225 4.738120 41 H 3.809764 3.794614 2.720035 3.876127 3.841094 42 H 5.328232 6.089082 5.429933 6.190919 6.118173 43 H 4.911565 5.047596 4.693958 5.099723 5.387772 44 H 2.743724 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960958 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217203 6.712440 27 C 4.871202 7.219548 6.525796 10.442679 7.322251 28 C 6.131966 8.520192 7.885140 11.776859 8.707323 29 C 6.577225 8.976026 8.528788 12.829392 9.503761 30 C 5.863393 8.196859 7.934524 12.654992 9.048683 31 C 4.511671 6.824618 6.573916 11.416457 7.715002 32 H 6.717555 7.858981 6.955254 8.688540 7.011033 33 H 5.681830 7.573867 7.147675 11.152979 7.986324 34 H 2.438423 4.158148 3.134370 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611140 2.940846 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596060 2.151553 41 H 4.892629 7.118912 6.249191 9.674093 6.856981 42 H 7.645509 10.047787 9.609155 13.845685 10.576906 43 H 6.507029 8.756781 8.636389 13.551734 9.826343 44 H 3.372597 5.092179 4.961939 9.806316 6.069307 45 H 2.548820 3.861798 3.477730 8.049272 4.410257 46 H 2.756492 4.803648 4.175088 8.525130 5.056955 47 H 2.704895 4.535580 4.423419 9.433462 5.598576 48 H 3.435119 5.728399 5.400114 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007546 8.961579 7.862368 6.660553 27 C 8.639136 9.535591 9.288872 8.078744 7.007689 28 C 10.025499 10.920467 10.649298 9.418996 8.374425 29 C 10.786264 11.782325 11.638441 10.462430 9.334670 30 C 10.268270 11.367151 11.386865 10.303461 9.083356 31 C 8.911384 10.036439 10.117918 9.085109 7.830563 32 H 7.761423 8.185160 7.909281 7.165171 6.686151 33 H 8.994891 9.944511 9.993462 9.095088 8.052666 34 H 5.046318 5.933761 5.780068 4.672025 3.486321 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287467 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970360 8.591796 7.330640 6.363145 42 H 11.865152 12.848927 12.675956 11.480409 10.375944 43 H 10.999978 12.151720 12.254727 11.216853 9.963310 44 H 7.014837 8.169442 8.490474 7.730020 6.501677 45 H 5.329031 6.429458 6.741456 6.042605 4.859306 46 H 6.421432 7.399890 7.262384 6.094717 4.867645 47 H 6.813356 7.961424 8.092920 7.109059 5.797990 48 H 7.821820 8.914318 8.894385 7.769392 6.492926 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454290 6.250322 7.045522 7.114163 33 H 3.003863 3.439697 3.809145 3.825689 3.427343 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272081 8.294961 9.591130 10.017107 9.193432 37 H 8.274173 9.081182 10.453940 11.100064 10.457241 38 H 9.982906 10.554114 11.939681 12.772539 12.313104 39 H 8.090875 8.121495 9.406832 10.543285 10.526763 40 H 5.850879 6.085922 7.431113 8.438501 8.276082 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330279 3.687993 4.792463 5.498563 5.264548 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904155 4.871770 0.000000 35 H 2.818477 7.099682 4.746424 3.496034 0.000000 36 H 7.823068 8.658703 8.503202 5.196764 5.216679 37 H 9.077273 8.223426 9.177933 5.574818 6.812903 38 H 10.968051 8.931117 10.784773 6.955781 8.937268 39 H 9.386354 7.220415 9.367234 4.969285 8.062792 40 H 7.080892 6.347602 7.469304 2.716914 5.603332 41 H 3.370826 5.078893 4.003748 3.170886 4.529641 42 H 3.392104 7.810198 4.588065 6.932725 6.068788 43 H 2.137154 7.923258 3.976932 6.554193 4.568838 44 H 2.783448 5.160958 2.709673 3.634151 2.581677 45 H 4.090474 4.596335 3.803750 2.544767 3.047868 46 H 4.263416 7.280267 6.127758 2.638605 3.063296 47 H 4.439473 8.510897 6.752211 3.891697 2.521595 48 H 3.086874 7.768240 5.615351 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743716 10.009864 7.271394 5.399478 42 H 11.085383 12.184623 13.843450 11.519445 9.460378 43 H 9.704466 11.105272 13.066686 11.492356 9.196622 44 H 5.979361 7.016396 8.971323 8.255862 6.075073 45 H 4.761636 5.419022 7.242105 6.629208 4.570209 46 H 5.819865 6.867586 8.431892 6.314254 3.972010 47 H 5.435422 7.015244 8.902931 7.514377 5.115286 48 H 6.733471 8.114481 9.912037 8.024182 5.638491 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463851 6.099974 4.760915 4.392315 47 H 4.919927 6.935398 6.024055 4.927446 4.838894 48 H 3.562831 5.198340 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695292766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151523519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 -0.000011 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1093 305. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 847. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2770 365. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000216 -0.000003259 -0.000002258 2 9 -0.000000349 -0.000001544 -0.000000974 3 9 0.000002501 0.000003099 0.000001534 4 8 0.000000665 0.000000864 0.000000456 5 7 -0.000002093 0.000000787 0.000000994 6 7 -0.000002309 0.000001475 0.000001694 7 7 -0.000002974 0.000002398 0.000002316 8 7 0.000000417 -0.000001071 -0.000000683 9 7 -0.000000251 0.000001619 0.000001243 10 6 -0.000002876 0.000002278 0.000002475 11 6 -0.000002369 0.000001370 0.000001489 12 6 -0.000001548 -0.000000463 0.000000094 13 6 0.000000391 0.000000010 -0.000000103 14 6 0.000000846 -0.000001421 -0.000001077 15 6 0.000002572 -0.000001021 -0.000001373 16 6 0.000000199 -0.000001594 -0.000001359 17 6 -0.000000436 -0.000002828 -0.000001862 18 6 -0.000000123 -0.000001620 -0.000001081 19 6 -0.000000275 0.000001144 0.000000810 20 6 -0.000000127 -0.000000924 -0.000000647 21 6 -0.000000990 -0.000001382 -0.000000779 22 6 -0.000000974 -0.000000764 -0.000000274 23 6 -0.000000247 0.000000428 0.000000331 24 6 0.000000550 0.000000944 0.000000482 25 6 0.000000611 0.000000231 0.000000074 26 6 0.000000688 0.000000330 0.000000018 27 6 0.000001423 0.000001538 0.000000704 28 6 0.000001817 0.000001916 0.000000968 29 6 0.000001478 0.000001233 0.000000461 30 6 0.000000736 0.000000041 -0.000000143 31 6 0.000000350 -0.000000380 -0.000000297 32 1 -0.000003166 0.000003154 0.000003002 33 1 -0.000002209 0.000000911 0.000001238 34 1 0.000000563 0.000000528 0.000000187 35 1 0.000000457 -0.000001968 -0.000001541 36 1 -0.000000913 -0.000003534 -0.000002239 37 1 -0.000001676 -0.000002271 -0.000001196 38 1 -0.000001685 -0.000001123 -0.000000368 39 1 0.000001227 0.000001821 0.000000986 40 1 0.000001280 0.000000635 0.000000150 41 1 0.000001661 0.000002146 0.000001064 42 1 0.000001779 0.000001585 0.000000655 43 1 0.000000432 -0.000000557 -0.000000518 44 1 -0.000001881 -0.000001021 -0.000000238 45 1 -0.000001801 -0.000000704 -0.000000051 46 1 0.000002941 -0.000000311 -0.000000976 47 1 0.000002985 -0.000001908 -0.000002086 48 1 0.000002919 -0.000000818 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001490 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 0.000000033 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 96 DE= 2.36D-11 DEPred=-1.16D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00267 0.00320 0.00348 0.00403 0.00852 Eigenvalues --- 0.01024 0.01168 0.01452 0.01619 0.01652 Eigenvalues --- 0.01815 0.01890 0.02039 0.02066 0.02125 Eigenvalues --- 0.02126 0.02148 0.02171 0.02182 0.02191 Eigenvalues --- 0.02193 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02283 0.02315 0.02485 Eigenvalues --- 0.02506 0.02525 0.02958 0.03331 0.04360 Eigenvalues --- 0.04605 0.04932 0.04987 0.05449 0.05536 Eigenvalues --- 0.05651 0.05877 0.06039 0.06247 0.07146 Eigenvalues --- 0.07464 0.08281 0.08739 0.09325 0.12597 Eigenvalues --- 0.14852 0.15244 0.15886 0.15921 0.15989 Eigenvalues --- 0.16002 0.16003 0.16007 0.16011 0.16022 Eigenvalues --- 0.16056 0.16065 0.16219 0.16720 0.18498 Eigenvalues --- 0.19225 0.19900 0.21763 0.22024 0.22120 Eigenvalues --- 0.22871 0.22998 0.23323 0.23567 0.23943 Eigenvalues --- 0.24408 0.24676 0.24913 0.24986 0.25007 Eigenvalues --- 0.25078 0.25687 0.25912 0.26084 0.26733 Eigenvalues --- 0.27292 0.28078 0.29210 0.30642 0.30791 Eigenvalues --- 0.31202 0.33135 0.33842 0.34430 0.34497 Eigenvalues --- 0.34632 0.34641 0.34730 0.35019 0.35315 Eigenvalues --- 0.35373 0.35389 0.35441 0.35472 0.35504 Eigenvalues --- 0.35667 0.36002 0.36023 0.36231 0.36876 Eigenvalues --- 0.40635 0.41348 0.41401 0.42552 0.42795 Eigenvalues --- 0.43156 0.44103 0.45417 0.46298 0.46524 Eigenvalues --- 0.46662 0.47001 0.47099 0.47426 0.47776 Eigenvalues --- 0.47990 0.48237 0.49079 0.50330 0.51027 Eigenvalues --- 0.52221 0.52805 0.54175 0.56009 0.59026 Eigenvalues --- 0.65510 0.67680 1.26619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.31534477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66667322D-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 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 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0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.745481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974801 6.693974 2 9 0 -2.038126 10.787585 2.824716 3 9 0 2.440943 9.512463 0.035166 4 8 0 1.047968 8.396774 4.481102 5 7 0 1.087943 11.138990 5.108309 6 7 0 2.083358 10.848644 5.971075 7 7 0 2.747604 12.428233 4.491602 8 7 0 -0.526356 7.362085 6.472248 9 7 0 3.815190 4.285604 11.925227 10 6 0 3.051653 11.648981 5.561532 11 6 0 1.503439 12.072353 4.231496 12 6 0 -0.148079 10.400038 5.135558 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387571 8.313194 4.362778 15 6 0 -1.368397 7.090117 3.438880 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201035 7.295018 8.054206 18 6 0 -0.886082 7.039124 7.760470 19 6 0 3.019297 4.756714 11.220317 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087274 6.431125 10.051186 22 6 0 0.859985 5.870686 10.893295 23 6 0 2.038727 5.334185 10.354919 24 6 0 2.256663 5.367984 8.970767 25 6 0 1.300293 5.927590 8.137030 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189590 9.340263 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366469 10.621247 0.122430 30 6 0 -0.777357 10.936644 0.850033 31 6 0 -0.915588 10.450051 2.140770 32 1 0 4.011455 11.675344 6.058966 33 1 0 0.873582 12.455470 3.441214 34 1 0 0.878917 7.970454 5.343521 35 1 0 -2.246652 8.942982 4.115818 36 1 0 -2.738712 7.101032 8.971625 37 1 0 -0.983909 6.867240 10.480749 38 1 0 0.701029 5.852568 11.966630 39 1 0 3.171250 4.953699 8.558864 40 1 0 1.460914 5.950232 7.064511 41 1 0 1.965241 8.729727 2.462909 42 1 0 0.512649 10.983698 -0.889367 43 1 0 -1.563615 11.555342 0.430267 44 1 0 -0.969565 11.061134 4.855776 45 1 0 -0.295172 10.072933 6.166294 46 1 0 -0.483385 6.483233 3.642202 47 1 0 -2.259507 6.476101 3.593538 48 1 0 -1.340538 7.402889 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404228 3.887235 5.496634 2.813314 0.000000 6 N 5.880668 5.185551 6.094938 3.050200 1.348895 7 N 7.594301 5.326674 5.334377 4.375104 2.190194 8 N 2.554237 5.227235 7.407092 2.741120 4.327968 9 N 9.347171 12.623643 13.060710 8.942831 10.043762 10 C 7.166388 5.842775 5.956374 3.969752 2.078860 11 C 6.565014 4.021485 5.004112 3.712094 1.346330 12 C 4.052351 3.010392 5.788335 2.423202 1.440328 13 C 4.016546 2.880682 4.878260 1.402738 2.473105 14 C 2.852418 2.985209 5.901185 2.439844 3.830028 15 C 3.745351 3.807493 5.653680 2.938094 5.021351 16 C 1.737269 4.195221 7.175795 2.927355 4.236826 17 C 1.715935 6.290638 9.527330 4.953479 5.854213 18 C 2.542637 6.303954 8.767373 4.042032 5.266844 19 C 8.187102 11.508043 12.167959 7.909057 9.045453 20 C 3.981205 7.579402 9.442989 4.702160 5.955628 21 C 4.702655 8.660626 10.779944 6.014847 6.926555 22 C 6.077075 9.883163 11.561182 6.894394 7.827711 23 C 6.762002 10.152057 11.140785 6.697968 7.882047 24 C 6.290517 9.251553 9.851681 5.549017 7.041945 25 C 4.973160 7.936327 8.932670 4.418862 6.031330 26 C 5.250952 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641935 3.577593 28 C 7.600967 4.084810 1.343788 4.028588 4.582856 29 C 7.841914 3.621063 2.353818 4.940724 5.064343 30 C 6.917145 2.347579 3.612445 4.792433 4.653300 31 C 5.584530 1.357130 4.071725 3.680850 3.646240 32 H 7.950019 6.917075 6.590200 4.692646 3.120632 33 H 6.755082 3.411738 4.766453 4.193422 2.135012 34 H 4.103578 4.773861 5.744245 0.976776 3.184122 35 H 2.854103 2.261192 6.240959 3.359508 4.114245 36 H 2.453040 7.201804 10.606796 6.015205 6.773006 37 H 4.428905 8.665756 11.306504 6.516423 7.169626 38 H 6.780368 10.743926 12.600871 7.913689 8.667902 39 H 7.116238 9.698056 9.693766 5.743799 7.382704 40 H 4.909275 7.322508 7.941135 3.581911 5.557791 41 H 6.564034 4.515820 2.594784 2.241729 3.684066 42 H 8.880974 4.509914 2.595691 5.985038 6.027204 43 H 7.355695 2.558905 4.512865 5.762481 5.393347 44 H 4.124463 2.311246 6.104771 3.362980 2.074409 45 H 3.460566 3.835983 6.737298 2.730093 2.041768 46 H 4.225130 4.648973 5.544244 2.590451 5.127828 47 H 3.521554 4.385087 6.631420 3.926340 5.936539 48 H 4.645038 3.482842 4.929883 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348829 0.000000 9 N 9.029100 11.077044 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762116 0.000000 11 C 2.204519 1.319944 5.597112 11.187991 2.084516 12 C 2.424593 3.593499 3.340508 9.959589 3.461156 13 C 3.273223 4.333057 2.940468 9.943087 4.231075 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822402 3.159797 10.332132 6.695202 16 C 4.677202 6.377214 1.303263 8.881318 5.934403 17 C 5.943375 7.970638 2.304699 7.761207 7.263687 18 C 5.150918 7.275415 1.375945 6.857771 6.449176 19 C 8.095809 10.207919 6.473312 1.162879 8.917748 20 C 5.511325 7.742277 2.454619 5.390908 6.720181 21 C 6.393232 8.655103 3.724014 4.831616 7.565440 22 C 7.106684 9.356612 4.867430 3.508648 8.162095 23 C 7.044809 9.230737 5.076137 2.592529 7.992448 24 C 6.250265 8.375622 4.238423 3.511323 7.190675 25 C 5.433353 7.592246 2.857608 4.834383 6.514197 26 C 3.988640 4.244573 4.400542 11.270060 4.569797 27 C 4.324951 4.252576 5.167485 11.428361 4.621470 28 C 5.398139 4.793349 6.522822 12.739971 5.448425 29 C 6.099678 5.293833 7.193015 13.832573 6.152258 30 C 5.866558 5.283107 6.667066 13.710862 6.112852 31 C 4.880963 4.781067 5.333735 12.494649 5.373830 32 H 2.099694 2.149602 6.274292 9.437149 1.081367 33 H 3.231973 2.148492 6.090120 12.139944 3.144864 34 H 3.182527 4.908110 1.902349 8.094361 4.277834 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804429 8.862806 3.348067 7.720365 8.114241 37 H 6.752545 8.984359 4.064765 5.637615 7.959240 38 H 7.925798 10.163851 5.828666 3.486415 8.952603 39 H 6.529206 8.520020 4.881248 3.491906 7.336559 40 H 5.057418 7.088012 2.508654 5.651563 6.104517 41 H 4.100121 4.290295 4.914600 10.616402 4.393608 42 H 7.039249 6.003044 8.269763 14.831893 6.964426 43 H 6.670861 5.986902 7.427304 14.625824 6.902127 44 H 3.257205 3.977301 4.061081 10.898570 4.124785 45 H 2.509431 4.196488 2.737837 9.140764 3.748453 46 H 5.573924 6.819369 2.963677 9.587274 6.547157 47 H 6.605474 7.829786 3.475018 10.541218 7.670731 48 H 6.033847 6.809996 4.161057 11.277621 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152564 4.730146 4.783375 3.914722 4.694305 18 C 6.595216 4.327882 4.230244 3.663204 4.348720 19 C 10.230348 8.882774 8.860130 8.893530 9.232951 20 C 7.284064 5.294502 5.230216 4.917837 5.467511 21 C 8.259698 6.318177 6.466211 6.131145 6.767432 22 C 9.124378 7.394779 7.527891 7.325640 7.875341 23 C 9.120622 7.595177 7.562614 7.517963 7.907173 24 C 8.244792 6.768543 6.539477 6.571778 6.834367 25 C 7.283720 5.577581 5.289798 5.211593 5.526842 26 C 3.187779 2.501882 1.520215 2.534913 3.003670 27 C 3.530556 3.554587 2.528351 3.632795 3.691466 28 C 4.168903 4.687582 3.803897 4.786313 4.704175 29 C 4.503647 5.044318 4.345678 5.136567 5.145628 30 C 4.233929 4.364591 3.844057 4.426536 4.674101 31 C 3.585344 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156851 6.582597 7.538697 33 H 1.080761 2.852962 3.508399 4.808383 5.814936 34 H 4.295602 2.645911 1.921543 2.493250 3.074584 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073333 5.684209 5.842366 4.953422 5.699925 37 H 8.504897 6.461451 6.755462 6.299468 7.055879 38 H 9.958006 8.250091 8.488244 8.260477 8.862085 39 H 8.496054 7.238755 6.887876 7.048134 7.168466 40 H 6.745972 5.109842 4.582101 4.582228 4.738094 41 H 3.809765 3.794616 2.720035 3.876125 3.841091 42 H 5.328233 6.089083 5.429933 6.190917 6.118172 43 H 4.911564 5.047597 4.693957 5.099721 5.387773 44 H 2.743727 1.090947 2.192591 2.822934 4.235048 45 H 3.313023 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217205 6.712438 27 C 4.871200 7.219543 6.525792 10.442679 7.322248 28 C 6.131965 8.520188 7.885136 11.776860 8.707320 29 C 6.577222 8.976021 8.528784 12.829394 9.503758 30 C 5.863391 8.196853 7.934521 12.654995 9.048682 31 C 4.511668 6.824612 6.573913 11.416461 7.715001 32 H 6.717555 7.858961 6.955251 8.688576 7.011041 33 H 5.681826 7.573851 7.147671 11.152998 7.986327 34 H 2.438420 4.158140 3.134365 7.031791 3.726184 35 H 2.120690 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892628 7.118907 6.249187 9.674092 6.856977 42 H 7.645507 10.047782 9.609152 13.845687 10.576904 43 H 6.507026 8.756775 8.636386 13.551738 9.826342 44 H 3.372592 5.092161 4.961934 9.806330 6.069309 45 H 2.548816 3.861779 3.477725 8.049288 4.410261 46 H 2.756492 4.803654 4.175082 8.525109 5.056943 47 H 2.704896 4.535592 4.423417 9.433442 5.598567 48 H 3.435119 5.728405 5.400111 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007536 8.961580 7.862381 6.660566 27 C 8.639121 9.535579 9.288871 8.078755 7.007701 28 C 10.025485 10.920455 10.649298 9.419008 8.374436 29 C 10.786251 11.782314 11.638441 10.462441 9.334681 30 C 10.268258 11.367142 11.386866 10.303473 9.083368 31 C 8.911372 10.036430 10.117920 9.085122 7.830576 32 H 7.761393 8.185142 7.909309 7.165240 6.686211 33 H 8.994871 9.944500 9.993477 9.095126 8.052701 34 H 5.046303 5.933749 5.780068 4.672039 3.486337 35 H 6.797127 8.063770 8.385361 7.525356 6.151711 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970346 8.591794 7.330651 6.363157 42 H 11.865139 12.848916 12.675956 11.480420 10.375955 43 H 10.999967 12.151712 12.254729 11.216865 9.963321 44 H 7.014820 8.169433 8.490485 7.730048 6.501704 45 H 5.329012 6.429448 6.741469 6.042638 4.859339 46 H 6.421425 7.399879 7.262364 6.094690 4.867620 47 H 6.813357 7.961420 8.092902 7.109030 5.797962 48 H 7.821815 8.914310 8.894370 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454300 6.250334 7.045531 7.114167 33 H 3.003857 3.439692 3.809140 3.825684 3.427338 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098642 36 H 7.272074 8.294955 9.591125 10.017101 9.193426 37 H 8.274149 9.081157 10.453915 11.100040 10.457218 38 H 9.982890 10.554095 11.939662 12.772521 12.313089 39 H 8.090898 8.121518 9.406854 10.543307 10.526785 40 H 5.850905 6.085949 7.431137 8.438524 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937920 4.012283 45 H 3.452595 4.467017 5.684715 6.104647 5.407506 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011964 4.752237 5.686136 6.010539 5.442428 48 H 2.666319 3.208602 3.972327 4.292070 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904167 4.871772 0.000000 35 H 2.818475 7.099685 4.746422 3.496033 0.000000 36 H 7.823061 8.658676 8.503183 5.196756 5.216681 37 H 9.077250 8.223362 9.177889 5.574793 6.812898 38 H 10.968036 8.931076 10.784748 6.955764 8.937266 39 H 9.386376 7.220522 9.367293 4.969309 8.062797 40 H 7.080915 6.347699 7.469361 2.716951 5.603337 41 H 3.370825 5.078905 4.003743 3.170886 4.529638 42 H 3.392104 7.810208 4.588062 6.932725 6.068784 43 H 2.137154 7.923261 3.976929 6.554193 4.568835 44 H 2.783450 5.160957 2.709677 3.634155 2.581677 45 H 4.090474 4.596333 3.803752 2.544770 3.047870 46 H 4.263418 7.280271 6.127754 2.638595 3.063296 47 H 4.439474 8.510900 6.752207 3.891689 2.521595 48 H 3.086876 7.768244 5.615346 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743689 10.009844 7.271417 5.399507 42 H 11.085378 12.184599 13.843432 11.519466 9.460399 43 H 9.704459 11.105249 13.066671 11.492377 9.196642 44 H 5.979340 7.016358 8.971303 8.255905 6.075118 45 H 4.761614 5.418981 7.242084 6.629255 4.570262 46 H 5.819873 6.867584 8.431884 6.314222 3.971975 47 H 5.435438 7.015256 8.902934 7.514339 5.115244 48 H 6.733480 8.114480 9.912030 8.024159 5.638469 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933769 4.492468 0.000000 45 H 4.541886 7.159917 6.058753 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760915 4.392312 47 H 4.919924 6.935396 6.024055 4.927446 4.838893 48 H 3.562826 5.198338 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695640255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151870862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 0.000011 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3037 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2579 477. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000282 -0.000003250 -0.000002094 2 9 -0.000000284 -0.000001545 -0.000001053 3 9 0.000002585 0.000003065 0.000001490 4 8 0.000000833 0.000000804 0.000000278 5 7 -0.000002077 0.000000826 0.000001047 6 7 -0.000002432 0.000001525 0.000001516 7 7 -0.000002713 0.000002527 0.000002417 8 7 0.000000384 -0.000000955 -0.000000843 9 7 -0.000000322 0.000001695 0.000001169 10 6 -0.000002834 0.000002249 0.000002414 11 6 -0.000002492 0.000001113 0.000001643 12 6 -0.000001475 -0.000000471 0.000000113 13 6 0.000000240 0.000000123 -0.000000140 14 6 0.000000719 -0.000001550 -0.000001109 15 6 0.000002584 -0.000000966 -0.000001291 16 6 0.000000512 -0.000001735 -0.000001304 17 6 -0.000000681 -0.000002809 -0.000001978 18 6 -0.000000149 -0.000001583 -0.000001051 19 6 -0.000000364 0.000001163 0.000000750 20 6 -0.000000148 -0.000000922 -0.000000562 21 6 -0.000000984 -0.000001444 -0.000000629 22 6 -0.000000829 -0.000000854 -0.000000359 23 6 -0.000000239 0.000000426 0.000000400 24 6 0.000000697 0.000000881 0.000000789 25 6 0.000000658 0.000000279 -0.000000021 26 6 0.000000578 0.000000344 0.000000182 27 6 0.000001573 0.000001517 0.000000637 28 6 0.000001665 0.000002016 0.000000970 29 6 0.000001477 0.000001214 0.000000494 30 6 0.000000802 0.000000017 -0.000000160 31 6 0.000000188 -0.000000262 -0.000000319 32 1 -0.000003156 0.000003163 0.000002985 33 1 -0.000002273 0.000000957 0.000001174 34 1 0.000000562 0.000000505 0.000000298 35 1 0.000000461 -0.000001947 -0.000001513 36 1 -0.000000941 -0.000003522 -0.000002261 37 1 -0.000001676 -0.000002337 -0.000001202 38 1 -0.000001724 -0.000001136 -0.000000434 39 1 0.000001210 0.000001875 0.000000941 40 1 0.000001315 0.000000656 0.000000085 41 1 0.000001708 0.000002082 0.000001077 42 1 0.000001761 0.000001577 0.000000694 43 1 0.000000471 -0.000000575 -0.000000514 44 1 -0.000001896 -0.000001009 -0.000000285 45 1 -0.000001836 -0.000000685 -0.000000032 46 1 0.000002944 -0.000000330 -0.000000978 47 1 0.000002971 -0.000001911 -0.000002095 48 1 0.000002906 -0.000000805 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000060 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 97 DE= 1.05D-11 DEPred=-9.75D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00327 0.00380 0.00405 0.00860 Eigenvalues --- 0.01014 0.01152 0.01446 0.01644 0.01654 Eigenvalues --- 0.01821 0.01891 0.02044 0.02066 0.02122 Eigenvalues --- 0.02126 0.02144 0.02170 0.02183 0.02189 Eigenvalues --- 0.02193 0.02199 0.02217 0.02219 0.02223 Eigenvalues --- 0.02238 0.02242 0.02276 0.02320 0.02481 Eigenvalues --- 0.02497 0.02528 0.02962 0.03326 0.04311 Eigenvalues --- 0.04640 0.04912 0.04963 0.05450 0.05533 Eigenvalues --- 0.05644 0.05890 0.05985 0.06234 0.07023 Eigenvalues --- 0.07459 0.08281 0.08799 0.09318 0.12596 Eigenvalues --- 0.14835 0.15366 0.15883 0.15919 0.15987 Eigenvalues --- 0.16002 0.16003 0.16007 0.16012 0.16024 Eigenvalues --- 0.16047 0.16064 0.16234 0.16750 0.18471 Eigenvalues --- 0.19207 0.19969 0.21712 0.22028 0.22136 Eigenvalues --- 0.22778 0.22995 0.23314 0.23566 0.23937 Eigenvalues --- 0.24581 0.24682 0.24911 0.24991 0.25001 Eigenvalues --- 0.25073 0.25654 0.25905 0.26100 0.26811 Eigenvalues --- 0.27389 0.28216 0.29221 0.30643 0.30800 Eigenvalues --- 0.31201 0.33151 0.33819 0.34432 0.34494 Eigenvalues --- 0.34626 0.34658 0.34729 0.35018 0.35313 Eigenvalues --- 0.35372 0.35389 0.35441 0.35476 0.35504 Eigenvalues --- 0.35666 0.36021 0.36023 0.36220 0.36900 Eigenvalues --- 0.40621 0.41308 0.41451 0.42582 0.42857 Eigenvalues --- 0.43234 0.44033 0.45415 0.46384 0.46515 Eigenvalues --- 0.46717 0.47000 0.47120 0.47423 0.47783 Eigenvalues --- 0.48014 0.48256 0.48999 0.50253 0.51023 Eigenvalues --- 0.52226 0.52816 0.54118 0.56033 0.59023 Eigenvalues --- 0.65522 0.67667 1.26644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.56687883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61361740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.923889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996094 7.974773 6.693966 2 9 0 -2.038121 10.787599 2.824725 3 9 0 2.440930 9.512453 0.035157 4 8 0 1.047962 8.396761 4.481094 5 7 0 1.087962 11.138976 5.108306 6 7 0 2.083381 10.848614 5.971062 7 7 0 2.747630 12.428207 4.491595 8 7 0 -0.526358 7.362094 6.472252 9 7 0 3.815202 4.285649 11.925241 10 6 0 3.051681 11.648945 5.561516 11 6 0 1.503459 12.072340 4.231496 12 6 0 -0.148067 10.400034 5.135559 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387578 8.313201 4.362781 15 6 0 -1.368420 7.090128 3.438878 16 6 0 -1.515887 7.867165 5.790908 17 6 0 -2.201048 7.294989 8.054197 18 6 0 -0.886089 7.039116 7.760470 19 6 0 3.019306 4.756749 11.220328 20 6 0 0.115065 6.461042 8.663562 21 6 0 -0.087303 6.431080 10.051184 22 6 0 0.859960 5.870652 10.893296 23 6 0 2.038732 5.334208 10.354927 24 6 0 2.256693 5.368053 8.970780 25 6 0 1.300319 5.927647 8.137041 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189582 9.340257 2.017443 28 6 0 1.330587 9.824667 0.724669 29 6 0 0.366464 10.621252 0.122431 30 6 0 -0.777357 10.936654 0.850039 31 6 0 -0.915588 10.450059 2.140774 32 1 0 4.011486 11.675296 6.058943 33 1 0 0.873599 12.455468 3.441221 34 1 0 0.878915 7.970450 5.343517 35 1 0 -2.246655 8.942997 4.115829 36 1 0 -2.738729 7.100990 8.971611 37 1 0 -0.983961 6.867148 10.480744 38 1 0 0.700983 5.852497 11.966626 39 1 0 3.171302 4.953813 8.558883 40 1 0 1.460960 5.950324 7.064525 41 1 0 1.965231 8.729714 2.462900 42 1 0 0.512644 10.983704 -0.889365 43 1 0 -1.563613 11.555359 0.430276 44 1 0 -0.969547 11.061138 4.855780 45 1 0 -0.295160 10.072929 6.166295 46 1 0 -0.483412 6.483236 3.642191 47 1 0 -2.259535 6.476119 3.593539 48 1 0 -1.340566 7.402904 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878600 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629176 4.240705 4.790770 0.000000 5 N 5.404258 3.887236 5.496630 2.813314 0.000000 6 N 5.880699 5.185552 6.094927 3.050194 1.348895 7 N 7.594332 5.326675 5.334372 4.375105 2.190194 8 N 2.554237 5.227234 7.407094 2.741119 4.327957 9 N 9.347172 12.623635 13.060711 8.942829 10.043731 10 C 7.166419 5.842776 5.956363 3.969748 2.078860 11 C 6.565043 4.021487 5.004111 3.712097 1.346330 12 C 4.052380 3.010393 5.788333 2.423203 1.440328 13 C 4.016558 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830027 15 C 3.745333 3.807490 5.653682 2.938095 5.021351 16 C 1.737269 4.195225 7.175796 2.927355 4.236829 17 C 1.715935 6.290648 9.527335 4.953487 5.854237 18 C 2.542637 6.303958 8.767377 4.042037 5.266849 19 C 8.187103 11.508036 12.167961 7.909056 9.045425 20 C 3.981206 7.579402 9.442993 4.702164 5.955622 21 C 4.702655 8.660639 10.779964 6.014868 6.926584 22 C 6.077075 9.883172 11.561200 6.894411 7.827728 23 C 6.762004 10.152052 11.140787 6.697968 7.882026 24 C 6.290520 9.251536 9.851667 5.548998 7.041888 25 C 4.973163 7.936310 8.932656 4.418841 6.031274 26 C 5.250961 2.377754 3.626516 2.353828 2.971197 27 C 6.422951 3.628301 2.350528 2.641934 3.577590 28 C 7.600972 4.084809 1.343788 4.028587 4.582853 29 C 7.841921 3.621063 2.353818 4.940723 5.064341 30 C 6.917154 2.347579 3.612445 4.792433 4.653299 31 C 5.584541 1.357131 4.071725 3.680850 3.646240 32 H 7.950050 6.917075 6.590184 4.692641 3.120632 33 H 6.755109 3.411740 4.766460 4.193428 2.135012 34 H 4.103587 4.773861 5.744245 0.976776 3.184114 35 H 2.854103 2.261193 6.240963 3.359508 4.114244 36 H 2.453039 7.201816 10.606801 6.015214 6.773036 37 H 4.428904 8.665784 11.306538 6.516458 7.169690 38 H 6.780367 10.743942 12.600898 7.913714 8.667939 39 H 7.116241 9.698027 9.693737 5.743764 7.382617 40 H 4.909280 7.322480 7.941103 3.581863 5.557700 41 H 6.564038 4.515821 2.594784 2.241728 3.684063 42 H 8.880981 4.509914 2.595691 5.985037 6.027202 43 H 7.355706 2.558905 4.512865 5.762481 5.393346 44 H 4.124496 2.311246 6.104767 3.362981 2.074408 45 H 3.460598 3.835982 6.737297 2.730096 2.041769 46 H 4.225113 4.648969 5.544243 2.590452 5.127828 47 H 3.521524 4.385084 6.631423 3.926341 5.936538 48 H 4.645021 3.482836 4.929888 3.325336 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383806 6.348819 0.000000 9 N 9.029062 11.077006 7.618973 0.000000 10 C 1.321310 1.358097 5.657640 9.762074 0.000000 11 C 2.204519 1.319945 5.597103 11.187959 2.084516 12 C 2.424593 3.593499 3.340499 9.959568 3.461156 13 C 3.273219 4.333058 2.940465 9.943081 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696763 6.822402 3.159809 10.332153 6.695199 16 C 4.677203 6.377217 1.303263 8.881318 5.934404 17 C 5.943403 7.970663 2.304699 7.761209 7.263714 18 C 5.150923 7.275421 1.375945 6.857772 6.449182 19 C 8.095775 10.207886 6.473313 1.162879 8.917711 20 C 5.511317 7.742271 2.454619 5.390909 6.720174 21 C 6.393268 8.655138 3.724018 4.831616 7.565477 22 C 7.106705 9.356634 4.867433 3.508647 8.162119 23 C 7.044781 9.230711 5.076138 2.592529 7.992419 24 C 6.250191 8.375553 4.238421 3.511323 7.190597 25 C 5.433283 7.592184 2.857605 4.834383 6.514126 26 C 3.988635 4.244572 4.400542 11.270055 4.569793 27 C 4.324942 4.252573 5.167486 11.428360 4.621462 28 C 5.398129 4.793345 6.522823 12.739970 5.448416 29 C 6.099671 5.293830 7.193016 13.832570 6.152251 30 C 5.866554 5.283105 6.667066 13.710856 6.112848 31 C 4.880960 4.781066 5.333735 12.494643 5.373828 32 H 2.099694 2.149602 6.274278 9.437100 1.081367 33 H 3.231972 2.148492 6.090114 12.139916 3.144864 34 H 3.182511 4.908102 1.902350 8.094358 4.277822 35 H 5.081582 6.101702 3.318344 10.928125 6.122461 36 H 6.804464 8.862839 3.348067 7.720369 8.114277 37 H 6.752621 8.984434 4.064772 5.637613 7.959321 38 H 7.925843 10.163897 5.828670 3.486415 8.952654 39 H 6.529094 8.519912 4.881244 3.491907 7.336437 40 H 5.057303 7.087910 2.508648 5.651562 6.104401 41 H 4.100110 4.290292 4.914602 10.616403 4.393599 42 H 7.039242 6.003040 8.269764 14.831890 6.964419 43 H 6.670859 5.986901 7.427304 14.625818 6.902124 44 H 3.257206 3.977300 4.061074 10.898548 4.124785 45 H 2.509434 4.196489 2.737826 9.140741 3.748456 46 H 5.573921 6.819369 2.963694 9.587303 6.547155 47 H 6.605471 7.829786 3.475031 10.541245 7.670728 48 H 6.033844 6.809996 4.161068 11.277644 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532929 0.000000 16 C 5.406637 2.952261 2.506223 1.501652 2.481447 17 C 7.152587 4.730168 4.783384 3.914721 4.694295 18 C 6.595221 4.327887 4.230248 3.663205 4.348724 19 C 10.230320 8.882755 8.860125 8.893533 9.232971 20 C 7.284059 5.294498 5.230217 4.917840 5.467522 21 C 8.259728 6.318201 6.466229 6.131152 6.767437 22 C 9.124396 7.394792 7.527903 7.325646 7.875350 23 C 9.120601 7.595162 7.562610 7.517966 7.907191 24 C 8.244734 6.768502 6.539457 6.571778 6.834393 25 C 7.283666 5.577540 5.289777 5.211592 5.526867 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632796 3.691467 28 C 4.168903 4.687580 3.803897 4.786315 4.704176 29 C 4.503647 5.044317 4.345678 5.136568 5.145628 30 C 4.233930 4.364591 3.844057 4.426538 4.674100 31 C 3.585346 3.091978 2.557174 3.118694 3.630326 32 H 3.128483 4.447562 5.156848 6.582594 7.538693 33 H 1.080761 2.852961 3.508404 4.808386 5.814940 34 H 4.295596 2.645906 1.921542 2.493253 3.074595 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073362 5.684234 5.842377 4.953421 5.699912 37 H 8.504962 6.461502 6.755495 6.299480 7.055877 38 H 9.958045 8.250119 8.488265 8.260485 8.862090 39 H 8.495964 7.238694 6.887843 7.048131 7.168498 40 H 6.745884 5.109775 4.582060 4.582224 4.738128 41 H 3.809766 3.794615 2.720036 3.876126 3.841094 42 H 5.328233 6.089082 5.429933 6.190918 6.118172 43 H 4.911565 5.047596 4.693958 5.099723 5.387771 44 H 2.743724 1.090946 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960958 4.205224 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717324 3.033515 2.501027 3.717701 1.402621 22 C 5.972024 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942131 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217956 5.720225 10.217202 6.712440 27 C 4.871202 7.219549 6.525796 10.442678 7.322251 28 C 6.131966 8.520193 7.885140 11.776859 8.707323 29 C 6.577225 8.976027 8.528788 12.829392 9.503761 30 C 5.863394 8.196861 7.934525 12.654990 9.048683 31 C 4.511671 6.824620 6.573916 11.416456 7.715002 32 H 6.717556 7.858989 6.955257 8.688533 7.011033 33 H 5.681831 7.573873 7.147676 11.152974 7.986323 34 H 2.438423 4.158149 3.134371 7.031789 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611140 2.940846 37 H 4.824680 2.748176 2.727460 4.585512 2.162159 38 H 6.863883 5.080321 4.649582 2.670627 3.409378 39 H 6.174063 5.882003 4.631239 2.673055 3.409293 40 H 3.762711 4.024658 2.679262 4.596059 2.151553 41 H 4.892629 7.118913 6.249192 9.674093 6.856982 42 H 7.645509 10.047788 9.609156 13.845685 10.576907 43 H 6.507029 8.756783 8.636390 13.551733 9.826343 44 H 3.372598 5.092185 4.961940 9.806311 6.069306 45 H 2.548821 3.861805 3.477731 8.049268 4.410256 46 H 2.756492 4.803646 4.175089 8.525136 5.056958 47 H 2.704894 4.535575 4.423419 9.433467 5.598579 48 H 3.435119 5.728397 5.400115 10.195739 6.506969 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973725 9.007549 8.961578 7.862364 6.660548 27 C 8.639140 9.535595 9.288872 8.078739 7.007685 28 C 10.025504 10.920471 10.649299 9.418993 8.374421 29 C 10.786269 11.782329 11.638441 10.462426 9.334666 30 C 10.268274 11.367154 11.386864 10.303457 9.083352 31 C 8.911388 10.036442 10.117917 9.085105 7.830559 32 H 7.761434 8.185168 7.909275 7.165152 6.686134 33 H 8.994898 9.944516 9.993458 9.095077 8.052655 34 H 5.046322 5.933764 5.780067 4.672021 3.486316 35 H 6.797129 8.063771 8.385359 7.525352 6.151707 36 H 2.940123 4.261123 5.278184 5.287468 4.288024 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190157 8.970364 8.591796 7.330636 6.363141 42 H 11.865157 12.848931 12.675956 11.480405 10.375940 43 H 10.999982 12.151723 12.254726 11.216849 9.963306 44 H 7.014843 8.169445 8.490471 7.730011 6.501668 45 H 5.329037 6.429461 6.741452 6.042595 4.859296 46 H 6.421434 7.399893 7.262389 6.094725 4.867653 47 H 6.813354 7.961424 8.092925 7.109068 5.797998 48 H 7.821822 8.914321 8.894389 7.769398 6.492931 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454290 6.250322 7.045522 7.114162 33 H 3.003864 3.439699 3.809148 3.825691 3.427343 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058870 4.098645 36 H 7.272083 8.294962 9.591131 10.017109 9.193434 37 H 8.274181 9.081190 10.453949 11.100072 10.457248 38 H 9.982911 10.554120 11.939687 12.772544 12.313109 39 H 8.090867 8.121487 9.406825 10.543278 10.526756 40 H 5.850870 6.085913 7.431104 8.438493 8.276074 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937917 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330278 3.687992 4.792462 5.498562 5.264547 47 H 4.011964 4.752239 5.686138 6.010540 5.442428 48 H 2.666319 3.208605 3.972330 4.292070 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904153 4.871770 0.000000 35 H 2.818478 7.099682 4.746424 3.496034 0.000000 36 H 7.823071 8.658713 8.503209 5.196766 5.216679 37 H 9.077280 8.223448 9.177948 5.574826 6.812905 38 H 10.968055 8.931133 10.784783 6.955786 8.937269 39 H 9.386347 7.220384 9.367216 4.969277 8.062790 40 H 7.080884 6.347573 7.469285 2.716902 5.603330 41 H 3.370826 5.078892 4.003750 3.170886 4.529641 42 H 3.392104 7.810198 4.588067 6.932725 6.068788 43 H 2.137154 7.923257 3.976932 6.554193 4.568838 44 H 2.783448 5.160957 2.709671 3.634151 2.581676 45 H 4.090474 4.596336 3.803750 2.544766 3.047866 46 H 4.263415 7.280267 6.127759 2.638608 3.063296 47 H 4.439473 8.510897 6.752211 3.891698 2.521595 48 H 3.086873 7.768240 5.615351 3.736401 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326236 0.000000 38 H 4.728686 2.465036 0.000000 39 H 6.301523 4.961917 4.303815 0.000000 40 H 4.753777 4.299855 4.961625 2.480204 0.000000 41 H 8.194102 8.743724 10.009871 7.271386 5.399468 42 H 11.085384 12.184631 13.843456 11.519438 9.460370 43 H 9.704468 11.105278 13.066690 11.492349 9.196614 44 H 5.979368 7.016408 8.971329 8.255848 6.075059 45 H 4.761644 5.419036 7.242112 6.629193 4.570192 46 H 5.819862 6.867586 8.431894 6.314264 3.972020 47 H 5.435416 7.015239 8.902930 7.514389 5.115299 48 H 6.733468 8.114481 9.912038 8.024189 5.638498 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526080 6.463849 6.099972 4.760915 4.392316 47 H 4.919927 6.935397 6.024054 4.927446 4.838893 48 H 3.562832 5.198338 4.597859 4.426217 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695233871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151464651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000014 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3501 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3334 925. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000088 -0.000003286 -0.000002308 2 9 -0.000000286 -0.000001570 -0.000001042 3 9 0.000002528 0.000003098 0.000001494 4 8 0.000000670 0.000000894 0.000000377 5 7 -0.000002154 0.000000851 0.000000868 6 7 -0.000002176 0.000001537 0.000001837 7 7 -0.000003046 0.000002363 0.000002346 8 7 0.000000402 -0.000001107 -0.000000686 9 7 -0.000000278 0.000001625 0.000001208 10 6 -0.000002895 0.000002214 0.000002419 11 6 -0.000002226 0.000001457 0.000001538 12 6 -0.000001635 -0.000000683 0.000000029 13 6 0.000000537 0.000000186 -0.000000158 14 6 0.000000674 -0.000001680 -0.000000966 15 6 0.000002602 -0.000000908 -0.000001302 16 6 0.000000049 -0.000001440 -0.000001447 17 6 -0.000000520 -0.000002773 -0.000001897 18 6 -0.000000031 -0.000001679 -0.000000986 19 6 -0.000000114 0.000001077 0.000000972 20 6 -0.000000047 -0.000000961 -0.000000671 21 6 -0.000001052 -0.000001333 -0.000000877 22 6 -0.000001000 -0.000000755 -0.000000238 23 6 -0.000000276 0.000000427 0.000000273 24 6 0.000000544 0.000000959 0.000000393 25 6 0.000000525 0.000000261 0.000000080 26 6 0.000000684 0.000000304 -0.000000023 27 6 0.000001414 0.000001553 0.000000697 28 6 0.000001817 0.000001868 0.000001108 29 6 0.000001507 0.000001247 0.000000392 30 6 0.000000704 0.000000052 -0.000000110 31 6 0.000000291 -0.000000390 -0.000000145 32 1 -0.000003187 0.000003164 0.000002983 33 1 -0.000002218 0.000000898 0.000001237 34 1 0.000000550 0.000000531 0.000000226 35 1 0.000000485 -0.000001956 -0.000001545 36 1 -0.000000912 -0.000003548 -0.000002216 37 1 -0.000001681 -0.000002258 -0.000001189 38 1 -0.000001688 -0.000001120 -0.000000315 39 1 0.000001238 0.000001804 0.000000985 40 1 0.000001287 0.000000623 0.000000164 41 1 0.000001638 0.000002156 0.000001062 42 1 0.000001772 0.000001596 0.000000639 43 1 0.000000423 -0.000000547 -0.000000545 44 1 -0.000001887 -0.000000992 -0.000000238 45 1 -0.000001783 -0.000000677 -0.000000006 46 1 0.000002927 -0.000000314 -0.000000996 47 1 0.000002996 -0.000001924 -0.000002111 48 1 0.000002917 -0.000000843 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000058 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 98 DE= -1.82D-11 DEPred=-1.92D-11 R= 9.45D-01 Trust test= 9.45D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00268 0.00321 0.00350 0.00404 0.00851 Eigenvalues --- 0.01024 0.01167 0.01455 0.01618 0.01651 Eigenvalues --- 0.01816 0.01890 0.02038 0.02066 0.02124 Eigenvalues --- 0.02125 0.02148 0.02171 0.02181 0.02191 Eigenvalues --- 0.02193 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02285 0.02317 0.02486 Eigenvalues --- 0.02505 0.02528 0.02954 0.03334 0.04366 Eigenvalues --- 0.04598 0.04934 0.04986 0.05448 0.05534 Eigenvalues --- 0.05651 0.05873 0.06033 0.06250 0.07165 Eigenvalues --- 0.07470 0.08281 0.08746 0.09324 0.12589 Eigenvalues --- 0.14836 0.15233 0.15890 0.15918 0.15987 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16024 Eigenvalues --- 0.16050 0.16066 0.16216 0.16725 0.18489 Eigenvalues --- 0.19231 0.19902 0.21767 0.22024 0.22111 Eigenvalues --- 0.22882 0.23002 0.23332 0.23567 0.23946 Eigenvalues --- 0.24409 0.24673 0.24913 0.24984 0.25009 Eigenvalues --- 0.25077 0.25690 0.25913 0.26102 0.26712 Eigenvalues --- 0.27256 0.28200 0.29210 0.30662 0.30806 Eigenvalues --- 0.31198 0.33118 0.33852 0.34430 0.34499 Eigenvalues --- 0.34628 0.34641 0.34733 0.35021 0.35316 Eigenvalues --- 0.35374 0.35390 0.35441 0.35476 0.35504 Eigenvalues --- 0.35668 0.36003 0.36023 0.36239 0.36882 Eigenvalues --- 0.40531 0.41279 0.41380 0.42569 0.42798 Eigenvalues --- 0.43147 0.44165 0.45416 0.46418 0.46534 Eigenvalues --- 0.46643 0.47002 0.47100 0.47437 0.47776 Eigenvalues --- 0.48009 0.48235 0.49095 0.50278 0.51029 Eigenvalues --- 0.52220 0.52816 0.54189 0.56018 0.59025 Eigenvalues --- 0.65540 0.67763 1.26618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.76332067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68003585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000035 0.000004 NO Predicted change in Energy=-1.942621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974801 6.693974 2 9 0 -2.038126 10.787586 2.824716 3 9 0 2.440943 9.512461 0.035166 4 8 0 1.047968 8.396774 4.481103 5 7 0 1.087943 11.138990 5.108310 6 7 0 2.083357 10.848645 5.971077 7 7 0 2.747604 12.428233 4.491604 8 7 0 -0.526356 7.362085 6.472247 9 7 0 3.815190 4.285604 11.925226 10 6 0 3.051653 11.648981 5.561533 11 6 0 1.503439 12.072353 4.231497 12 6 0 -0.148080 10.400038 5.135558 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387571 8.313194 4.362777 15 6 0 -1.368396 7.090117 3.438880 16 6 0 -1.515883 7.867164 5.790906 17 6 0 -2.201035 7.295018 8.054205 18 6 0 -0.886082 7.039124 7.760470 19 6 0 3.019297 4.756714 11.220316 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087273 6.431127 10.051186 22 6 0 0.859986 5.870688 10.893295 23 6 0 2.038728 5.334185 10.354918 24 6 0 2.256663 5.367982 8.970766 25 6 0 1.300293 5.927588 8.137029 26 6 0 0.048406 9.649377 2.757047 27 6 0 1.189589 9.340263 2.017448 28 6 0 1.330596 9.824670 0.724674 29 6 0 0.366469 10.621247 0.122430 30 6 0 -0.777357 10.936644 0.850033 31 6 0 -0.915588 10.450051 2.140770 32 1 0 4.011454 11.675345 6.058968 33 1 0 0.873582 12.455469 3.441214 34 1 0 0.878917 7.970454 5.343521 35 1 0 -2.246652 8.942982 4.115818 36 1 0 -2.738712 7.101032 8.971625 37 1 0 -0.983907 6.867243 10.480749 38 1 0 0.701031 5.852572 11.966629 39 1 0 3.171249 4.953696 8.558863 40 1 0 1.460913 5.950229 7.064510 41 1 0 1.965241 8.729727 2.462910 42 1 0 0.512650 10.983697 -0.889367 43 1 0 -1.563615 11.555342 0.430267 44 1 0 -0.969565 11.061134 4.855777 45 1 0 -0.295172 10.072933 6.166294 46 1 0 -0.483385 6.483233 3.642202 47 1 0 -2.259507 6.476101 3.593538 48 1 0 -1.340538 7.402889 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733003 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404227 3.887234 5.496635 2.813314 0.000000 6 N 5.880667 5.185551 6.094940 3.050200 1.348895 7 N 7.594301 5.326673 5.334379 4.375103 2.190194 8 N 2.554237 5.227235 7.407091 2.741119 4.327968 9 N 9.347170 12.623643 13.060709 8.942830 10.043761 10 C 7.166387 5.842775 5.956376 3.969752 2.078860 11 C 6.565014 4.021485 5.004113 3.712093 1.346330 12 C 4.052351 3.010392 5.788336 2.423202 1.440328 13 C 4.016546 2.880682 4.878260 1.402738 2.473105 14 C 2.852418 2.985209 5.901185 2.439844 3.830028 15 C 3.745351 3.807494 5.653679 2.938094 5.021351 16 C 1.737269 4.195221 7.175794 2.927355 4.236826 17 C 1.715935 6.290638 9.527329 4.953478 5.854212 18 C 2.542637 6.303954 8.767372 4.042031 5.266843 19 C 8.187102 11.508043 12.167958 7.909056 9.045452 20 C 3.981205 7.579402 9.442988 4.702160 5.955627 21 C 4.702655 8.660625 10.779942 6.014846 6.926553 22 C 6.077075 9.883162 11.561181 6.894393 7.827709 23 C 6.762002 10.152057 11.140784 6.697967 7.882047 24 C 6.290517 9.251553 9.851681 5.549018 7.041946 25 C 4.973160 7.936327 8.932670 4.418862 6.031331 26 C 5.250952 2.377754 3.626516 2.353828 2.971199 27 C 6.422944 3.628301 2.350528 2.641935 3.577594 28 C 7.600966 4.084810 1.343788 4.028588 4.582858 29 C 7.841914 3.621063 2.353818 4.940724 5.064344 30 C 6.917144 2.347579 3.612445 4.792433 4.653300 31 C 5.584530 1.357131 4.071725 3.680850 3.646240 32 H 7.950019 6.917074 6.590202 4.692647 3.120632 33 H 6.755082 3.411737 4.766453 4.193422 2.135012 34 H 4.103578 4.773861 5.744244 0.976776 3.184123 35 H 2.854104 2.261192 6.240959 3.359508 4.114245 36 H 2.453040 7.201804 10.606795 6.015204 6.773005 37 H 4.428905 8.665755 11.306502 6.516421 7.169623 38 H 6.780368 10.743925 12.600869 7.913687 8.667899 39 H 7.116238 9.698056 9.693766 5.743800 7.382706 40 H 4.909275 7.322509 7.941135 3.581912 5.557793 41 H 6.564033 4.515820 2.594784 2.241729 3.684067 42 H 8.880974 4.509914 2.595691 5.985038 6.027205 43 H 7.355695 2.558905 4.512865 5.762481 5.393347 44 H 4.124462 2.311246 6.104772 3.362980 2.074409 45 H 3.460565 3.835983 6.737298 2.730092 2.041768 46 H 4.225130 4.648973 5.544242 2.590451 5.127828 47 H 3.521554 4.385088 6.631419 3.926340 5.936538 48 H 4.645038 3.482843 4.929882 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348828 0.000000 9 N 9.029100 11.077044 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762116 0.000000 11 C 2.204519 1.319944 5.597112 11.187991 2.084516 12 C 2.424593 3.593499 3.340508 9.959588 3.461156 13 C 3.273223 4.333057 2.940468 9.943086 4.231076 14 C 4.589388 5.835222 2.469041 10.024013 5.680775 15 C 5.696767 6.822401 3.159796 10.332131 6.695202 16 C 4.677202 6.377214 1.303263 8.881317 5.934403 17 C 5.943374 7.970637 2.304699 7.761207 7.263686 18 C 5.150917 7.275415 1.375945 6.857771 6.449175 19 C 8.095809 10.207918 6.473312 1.162879 8.917747 20 C 5.511324 7.742276 2.454619 5.390908 6.720180 21 C 6.393230 8.655100 3.724014 4.831616 7.565437 22 C 7.106681 9.356610 4.867430 3.508647 8.162093 23 C 7.044809 9.230736 5.076137 2.592529 7.992447 24 C 6.250266 8.375622 4.238423 3.511323 7.190676 25 C 5.433354 7.592247 2.857608 4.834383 6.514198 26 C 3.988641 4.244573 4.400542 11.270059 4.569798 27 C 4.324953 4.252577 5.167484 11.428361 4.621472 28 C 5.398140 4.793351 6.522821 12.739970 5.448427 29 C 6.099679 5.293834 7.193014 13.832572 6.152260 30 C 5.866559 5.283107 6.667065 13.710861 6.112853 31 C 4.880963 4.781067 5.333735 12.494649 5.373831 32 H 2.099694 2.149602 6.274291 9.437149 1.081367 33 H 3.231972 2.148492 6.090120 12.139943 3.144864 34 H 3.182528 4.908110 1.902348 8.094360 4.277835 35 H 5.081586 6.101703 3.318345 10.928127 6.122463 36 H 6.804428 8.862805 3.348067 7.720364 8.114240 37 H 6.752541 8.984355 4.064764 5.637615 7.959236 38 H 7.925795 10.163847 5.828666 3.486415 8.952600 39 H 6.529208 8.520022 4.881248 3.491906 7.336561 40 H 5.057421 7.088014 2.508655 5.651563 6.104520 41 H 4.100122 4.290296 4.914599 10.616401 4.393610 42 H 7.039251 6.003045 8.269762 14.831892 6.964428 43 H 6.670862 5.986903 7.427304 14.625824 6.902127 44 H 3.257204 3.977302 4.061081 10.898569 4.124785 45 H 2.509430 4.196488 2.737837 9.140763 3.748453 46 H 5.573925 6.819369 2.963677 9.587273 6.547158 47 H 6.605475 7.829786 3.475017 10.541217 7.670731 48 H 6.033848 6.809996 4.161057 11.277620 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532929 0.000000 16 C 5.406633 2.952256 2.506221 1.501652 2.481448 17 C 7.152563 4.730145 4.783374 3.914722 4.694305 18 C 6.595215 4.327881 4.230243 3.663203 4.348720 19 C 10.230347 8.882773 8.860129 8.893529 9.232950 20 C 7.284063 5.294501 5.230215 4.917837 5.467511 21 C 8.259696 6.318176 6.466210 6.131145 6.767432 22 C 9.124376 7.394778 7.527890 7.325640 7.875341 23 C 9.120622 7.595177 7.562613 7.517963 7.907172 24 C 8.244793 6.768544 6.539477 6.571778 6.834366 25 C 7.283721 5.577582 5.289798 5.211593 5.526842 26 C 3.187779 2.501882 1.520215 2.534913 3.003670 27 C 3.530556 3.554587 2.528351 3.632794 3.691465 28 C 4.168904 4.687583 3.803897 4.786313 4.704174 29 C 4.503648 5.044319 4.345678 5.136566 5.145627 30 C 4.233929 4.364591 3.844057 4.426536 4.674101 31 C 3.585344 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156852 6.582597 7.538697 33 H 1.080761 2.852962 3.508399 4.808382 5.814936 34 H 4.295602 2.645911 1.921543 2.493250 3.074584 35 H 4.885645 2.750798 2.170792 1.093454 2.159325 36 H 8.073332 5.684208 5.842365 4.953422 5.699925 37 H 8.504893 6.461448 6.755460 6.299468 7.055879 38 H 9.958003 8.250089 8.488243 8.260477 8.862085 39 H 8.496056 7.238756 6.887877 7.048134 7.168465 40 H 6.745974 5.109844 4.582102 4.582228 4.738093 41 H 3.809765 3.794616 2.720035 3.876125 3.841090 42 H 5.328234 6.089084 5.429933 6.190916 6.118171 43 H 4.911565 5.047597 4.693957 5.099721 5.387773 44 H 2.743727 1.090946 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694902 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033517 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942126 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217204 6.712437 27 C 4.871200 7.219543 6.525791 10.442678 7.322247 28 C 6.131964 8.520187 7.885135 11.776859 8.707319 29 C 6.577222 8.976020 8.528784 12.829393 9.503758 30 C 5.863391 8.196852 7.934521 12.654994 9.048681 31 C 4.511668 6.824612 6.573912 11.416460 7.715001 32 H 6.717555 7.858960 6.955251 8.688575 7.011040 33 H 5.681826 7.573851 7.147670 11.152998 7.986327 34 H 2.438420 4.158140 3.134364 7.031790 3.726184 35 H 2.120690 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024650 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249186 9.674091 6.856976 42 H 7.645506 10.047782 9.609151 13.845686 10.576903 43 H 6.507026 8.756775 8.636386 13.551737 9.826342 44 H 3.372591 5.092160 4.961933 9.806329 6.069308 45 H 2.548816 3.861778 3.477724 8.049287 4.410260 46 H 2.756492 4.803654 4.175082 8.525107 5.056942 47 H 2.704896 4.535593 4.423416 9.433441 5.598567 48 H 3.435119 5.728406 5.400110 10.195716 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973707 9.007535 8.961580 7.862381 6.660566 27 C 8.639120 9.535578 9.288870 8.078755 7.007701 28 C 10.025483 10.920453 10.649297 9.419007 8.374436 29 C 10.786250 11.782313 11.638441 10.462441 9.334681 30 C 10.268257 11.367141 11.386866 10.303473 9.083368 31 C 8.911371 10.036429 10.117920 9.085122 7.830576 32 H 7.761390 8.185139 7.909308 7.165241 6.686213 33 H 8.994869 9.944498 9.993476 9.095127 8.052701 34 H 5.046302 5.933748 5.780068 4.672039 3.486337 35 H 6.797126 8.063770 8.385361 7.525356 6.151712 36 H 2.940128 4.261125 5.278179 5.287459 4.288015 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970345 8.591793 7.330651 6.363157 42 H 11.865138 12.848915 12.675956 11.480420 10.375955 43 H 10.999966 12.151711 12.254729 11.216865 9.963321 44 H 7.014818 8.169431 8.490485 7.730049 6.501705 45 H 5.329010 6.429447 6.741468 6.042638 4.859340 46 H 6.421424 7.399878 7.262363 6.094689 4.867619 47 H 6.813358 7.961420 8.092902 7.109029 5.797961 48 H 7.821815 8.914309 8.894370 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454302 6.250335 7.045532 7.114168 33 H 3.003857 3.439692 3.809141 3.825685 3.427338 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098641 36 H 7.272074 8.294955 9.591124 10.017101 9.193426 37 H 8.274147 9.081155 10.453913 11.100038 10.457216 38 H 9.982888 10.554094 11.939660 12.772520 12.313088 39 H 8.090898 8.121518 9.406855 10.543307 10.526785 40 H 5.850906 6.085949 7.431137 8.438524 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959729 4.887289 4.937921 4.012284 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330280 3.687992 4.792463 5.498564 5.264550 47 H 4.011964 4.752236 5.686135 6.010539 5.442428 48 H 2.666319 3.208601 3.972326 4.292069 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904168 4.871772 0.000000 35 H 2.818475 7.099685 4.746422 3.496033 0.000000 36 H 7.823061 8.658674 8.503182 5.196756 5.216682 37 H 9.077248 8.223358 9.177886 5.574791 6.812897 38 H 10.968035 8.931072 10.784746 6.955763 8.937265 39 H 9.386377 7.220525 9.367294 4.969310 8.062797 40 H 7.080915 6.347702 7.469363 2.716952 5.603337 41 H 3.370825 5.078907 4.003743 3.170886 4.529638 42 H 3.392104 7.810209 4.588063 6.932725 6.068783 43 H 2.137154 7.923261 3.976929 6.554193 4.568834 44 H 2.783451 5.160957 2.709678 3.634155 2.581677 45 H 4.090474 4.596332 3.803752 2.544770 3.047871 46 H 4.263419 7.280271 6.127753 2.638594 3.063296 47 H 4.439474 8.510901 6.752207 3.891688 2.521595 48 H 3.086876 7.768244 5.615346 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480206 0.000000 41 H 8.194095 8.743687 10.009842 7.271417 5.399507 42 H 11.085377 12.184597 13.843431 11.519466 9.460399 43 H 9.704459 11.105248 13.066670 11.492377 9.196643 44 H 5.979339 7.016355 8.971301 8.255906 6.075119 45 H 4.761613 5.418978 7.242082 6.629256 4.570263 46 H 5.819873 6.867584 8.431884 6.314221 3.971974 47 H 5.435439 7.015257 8.902934 7.514338 5.115243 48 H 6.733480 8.114479 9.912030 8.024158 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933771 4.492469 0.000000 45 H 4.541886 7.159918 6.058753 1.774487 0.000000 46 H 3.526079 6.463851 6.099976 4.760915 4.392312 47 H 4.919923 6.935395 6.024055 4.927446 4.838893 48 H 3.562825 5.198337 4.597863 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696037547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152268151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000015 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 740. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 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 -0.000000281 -0.000003221 -0.000002079 2 9 -0.000000241 -0.000001566 -0.000001078 3 9 0.000002622 0.000003058 0.000001461 4 8 0.000000882 0.000000787 0.000000241 5 7 -0.000002103 0.000000915 0.000000994 6 7 -0.000002366 0.000001472 0.000001563 7 7 -0.000002751 0.000002532 0.000002438 8 7 0.000000345 -0.000000961 -0.000000815 9 7 -0.000000349 0.000001719 0.000001139 10 6 -0.000002860 0.000002259 0.000002394 11 6 -0.000002432 0.000001095 0.000001626 12 6 -0.000001505 -0.000000549 0.000000100 13 6 0.000000264 0.000000187 -0.000000193 14 6 0.000000643 -0.000001635 -0.000001080 15 6 0.000002582 -0.000000923 -0.000001268 16 6 0.000000551 -0.000001739 -0.000001313 17 6 -0.000000702 -0.000002814 -0.000002007 18 6 -0.000000090 -0.000001592 -0.000001015 19 6 -0.000000162 0.000001038 0.000000945 20 6 -0.000000134 -0.000000923 -0.000000586 21 6 -0.000001015 -0.000001421 -0.000000712 22 6 -0.000000931 -0.000000801 -0.000000311 23 6 -0.000000310 0.000000463 0.000000315 24 6 0.000000717 0.000000885 0.000000667 25 6 0.000000572 0.000000328 -0.000000020 26 6 0.000000545 0.000000363 0.000000193 27 6 0.000001590 0.000001526 0.000000628 28 6 0.000001642 0.000002009 0.000001033 29 6 0.000001480 0.000001225 0.000000467 30 6 0.000000790 0.000000018 -0.000000143 31 6 0.000000153 -0.000000255 -0.000000265 32 1 -0.000003158 0.000003165 0.000002988 33 1 -0.000002280 0.000000946 0.000001176 34 1 0.000000559 0.000000498 0.000000338 35 1 0.000000466 -0.000001935 -0.000001512 36 1 -0.000000950 -0.000003519 -0.000002266 37 1 -0.000001659 -0.000002341 -0.000001184 38 1 -0.000001712 -0.000001135 -0.000000391 39 1 0.000001236 0.000001845 0.000000940 40 1 0.000001329 0.000000633 0.000000096 41 1 0.000001708 0.000002080 0.000001069 42 1 0.000001756 0.000001579 0.000000691 43 1 0.000000477 -0.000000578 -0.000000525 44 1 -0.000001909 -0.000000989 -0.000000299 45 1 -0.000001838 -0.000000670 -0.000000006 46 1 0.000002945 -0.000000335 -0.000000983 47 1 0.000002979 -0.000001910 -0.000002106 48 1 0.000002904 -0.000000812 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001493 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 0.000000054 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 99 DE= 2.46D-11 DEPred=-1.94D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00325 0.00362 0.00400 0.00858 Eigenvalues --- 0.01018 0.01156 0.01448 0.01638 0.01652 Eigenvalues --- 0.01820 0.01891 0.02045 0.02066 0.02123 Eigenvalues --- 0.02126 0.02146 0.02171 0.02182 0.02189 Eigenvalues --- 0.02193 0.02199 0.02216 0.02219 0.02223 Eigenvalues --- 0.02238 0.02242 0.02278 0.02319 0.02483 Eigenvalues --- 0.02499 0.02531 0.02968 0.03327 0.04323 Eigenvalues --- 0.04635 0.04919 0.04971 0.05451 0.05535 Eigenvalues --- 0.05646 0.05892 0.06003 0.06229 0.07049 Eigenvalues --- 0.07462 0.08281 0.08779 0.09332 0.12601 Eigenvalues --- 0.14844 0.15360 0.15888 0.15917 0.15987 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16025 Eigenvalues --- 0.16045 0.16067 0.16235 0.16756 0.18488 Eigenvalues --- 0.19217 0.19951 0.21744 0.22027 0.22142 Eigenvalues --- 0.22790 0.22995 0.23317 0.23567 0.23940 Eigenvalues --- 0.24561 0.24682 0.24912 0.24989 0.25004 Eigenvalues --- 0.25075 0.25671 0.25910 0.26105 0.26805 Eigenvalues --- 0.27399 0.28279 0.29221 0.30678 0.30817 Eigenvalues --- 0.31203 0.33148 0.33845 0.34432 0.34497 Eigenvalues --- 0.34632 0.34660 0.34739 0.35018 0.35314 Eigenvalues --- 0.35373 0.35390 0.35440 0.35477 0.35508 Eigenvalues --- 0.35667 0.36019 0.36029 0.36238 0.36911 Eigenvalues --- 0.40673 0.41287 0.41463 0.42586 0.42800 Eigenvalues --- 0.43156 0.44121 0.45415 0.46420 0.46529 Eigenvalues --- 0.46715 0.46997 0.47102 0.47429 0.47777 Eigenvalues --- 0.48019 0.48287 0.49038 0.50197 0.51028 Eigenvalues --- 0.52267 0.52805 0.54127 0.56056 0.59022 Eigenvalues --- 0.65546 0.67693 1.26678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.03402148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62601963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90090 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 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-0.00000 -0.01233 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 0.00000 0.00000 -3.04850 D13 0.09834 0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57563 0.00000 0.00000 0.00001 0.00001 -1.57562 D15 2.56755 0.00000 0.00000 0.00001 0.00001 2.56756 D16 0.51697 0.00000 0.00000 0.00001 0.00001 0.51698 D17 1.45052 -0.00000 0.00000 0.00001 0.00001 1.45053 D18 -0.68949 0.00000 0.00000 0.00001 0.00001 -0.68949 D19 -2.74007 0.00000 0.00000 0.00001 0.00001 -2.74006 D20 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D25 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 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-0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.248965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974780 6.693968 2 9 0 -2.038123 10.787595 2.824722 3 9 0 2.440934 9.512458 0.035160 4 8 0 1.047963 8.396763 4.481095 5 7 0 1.087958 11.138978 5.108306 6 7 0 2.083376 10.848619 5.971064 7 7 0 2.747624 12.428212 4.491597 8 7 0 -0.526358 7.362091 6.472251 9 7 0 3.815201 4.285641 11.925238 10 6 0 3.051675 11.648951 5.561519 11 6 0 1.503455 12.072343 4.231496 12 6 0 -0.148070 10.400034 5.135558 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387577 8.313198 4.362780 15 6 0 -1.368415 7.090125 3.438878 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201045 7.294996 8.054199 18 6 0 -0.886088 7.039118 7.760470 19 6 0 3.019305 4.756742 11.220326 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087296 6.431091 10.051185 22 6 0 0.859966 5.870660 10.893296 23 6 0 2.038731 5.334203 10.354926 24 6 0 2.256686 5.368037 8.970777 25 6 0 1.300313 5.927634 8.137038 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189584 9.340259 2.017444 28 6 0 1.330590 9.824670 0.724671 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777357 10.936653 0.850038 31 6 0 -0.915589 10.450057 2.140773 32 1 0 4.011480 11.675305 6.058947 33 1 0 0.873595 12.455468 3.441220 34 1 0 0.878916 7.970451 5.343518 35 1 0 -2.246655 8.942993 4.115827 36 1 0 -2.738726 7.101001 8.971614 37 1 0 -0.983950 6.867169 10.480745 38 1 0 0.700994 5.852515 11.966627 39 1 0 3.171290 4.953787 8.558879 40 1 0 1.460949 5.950302 7.064522 41 1 0 1.965233 8.729718 2.462902 42 1 0 0.512646 10.983705 -0.889365 43 1 0 -1.563613 11.555356 0.430275 44 1 0 -0.969551 11.061137 4.855778 45 1 0 -0.295163 10.072930 6.166295 46 1 0 -0.483406 6.483235 3.642194 47 1 0 -2.259528 6.476114 3.593539 48 1 0 -1.340560 7.402900 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878595 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240705 4.790770 0.000000 5 N 5.404251 3.887237 5.496629 2.813315 0.000000 6 N 5.880691 5.185552 6.094927 3.050195 1.348895 7 N 7.594324 5.326676 5.334371 4.375105 2.190194 8 N 2.554237 5.227234 7.407094 2.741120 4.327960 9 N 9.347172 12.623636 13.060711 8.942829 10.043737 10 C 7.166411 5.842777 5.956362 3.969749 2.078860 11 C 6.565036 4.021488 5.004110 3.712096 1.346330 12 C 4.052373 3.010394 5.788333 2.423203 1.440328 13 C 4.016555 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830028 15 C 3.745338 3.807490 5.653683 2.938095 5.021351 16 C 1.737269 4.195224 7.175796 2.927356 4.236828 17 C 1.715935 6.290645 9.527334 4.953486 5.854231 18 C 2.542637 6.303957 8.767377 4.042036 5.266848 19 C 8.187103 11.508037 12.167961 7.909056 9.045431 20 C 3.981206 7.579402 9.442993 4.702164 5.955624 21 C 4.702655 8.660636 10.779959 6.014864 6.926577 22 C 6.077075 9.883170 11.561196 6.894408 7.827724 23 C 6.762003 10.152053 11.140787 6.697968 7.882030 24 C 6.290519 9.251540 9.851671 5.549003 7.041901 25 C 4.973162 7.936314 8.932660 4.418846 6.031287 26 C 5.250959 2.377754 3.626516 2.353828 2.971197 27 C 6.422950 3.628301 2.350528 2.641934 3.577590 28 C 7.600971 4.084809 1.343788 4.028587 4.582852 29 C 7.841920 3.621063 2.353818 4.940723 5.064341 30 C 6.917152 2.347579 3.612445 4.792433 4.653299 31 C 5.584538 1.357130 4.071725 3.680850 3.646240 32 H 7.950043 6.917076 6.590185 4.692642 3.120632 33 H 6.755102 3.411741 4.766456 4.193427 2.135012 34 H 4.103585 4.773861 5.744245 0.976776 3.184115 35 H 2.854103 2.261192 6.240963 3.359508 4.114244 36 H 2.453039 7.201812 10.606801 6.015212 6.773029 37 H 4.428904 8.665778 11.306530 6.516451 7.169676 38 H 6.780367 10.743938 12.600892 7.913709 8.667930 39 H 7.116241 9.698034 9.693745 5.743773 7.382636 40 H 4.909279 7.322487 7.941112 3.581874 5.557721 41 H 6.564037 4.515821 2.594784 2.241728 3.684062 42 H 8.880979 4.509914 2.595691 5.985037 6.027201 43 H 7.355703 2.558905 4.512865 5.762481 5.393346 44 H 4.124488 2.311247 6.104767 3.362981 2.074409 45 H 3.460590 3.835983 6.737297 2.730095 2.041769 46 H 4.225118 4.648970 5.544244 2.590451 5.127828 47 H 3.521532 4.385084 6.631424 3.926341 5.936538 48 H 4.645026 3.482837 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383809 6.348822 0.000000 9 N 9.029069 11.077013 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762081 0.000000 11 C 2.204519 1.319944 5.597106 11.187965 2.084516 12 C 2.424593 3.593499 3.340501 9.959572 3.461156 13 C 3.273220 4.333058 2.940466 9.943082 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159806 10.332149 6.695199 16 C 4.677202 6.377216 1.303263 8.881318 5.934404 17 C 5.943396 7.970657 2.304699 7.761209 7.263708 18 C 5.150921 7.275420 1.375945 6.857772 6.449180 19 C 8.095781 10.207892 6.473313 1.162879 8.917718 20 C 5.511318 7.742273 2.454619 5.390909 6.720175 21 C 6.393259 8.655129 3.724017 4.831616 7.565468 22 C 7.106699 9.356628 4.867432 3.508647 8.162113 23 C 7.044787 9.230716 5.076138 2.592529 7.992424 24 C 6.250207 8.375569 4.238422 3.511323 7.190614 25 C 5.433298 7.592198 2.857606 4.834383 6.514142 26 C 3.988636 4.244572 4.400542 11.270056 4.569794 27 C 4.324942 4.252573 5.167486 11.428360 4.621462 28 C 5.398129 4.793344 6.522824 12.739970 5.448416 29 C 6.099671 5.293829 7.193016 13.832570 6.152251 30 C 5.866554 5.283105 6.667066 13.710857 6.112848 31 C 4.880960 4.781067 5.333735 12.494644 5.373828 32 H 2.099694 2.149602 6.274281 9.437109 1.081367 33 H 3.231972 2.148492 6.090116 12.139921 3.144864 34 H 3.182513 4.908103 1.902350 8.094358 4.277823 35 H 5.081583 6.101703 3.318344 10.928125 6.122461 36 H 6.804456 8.862831 3.348067 7.720369 8.114268 37 H 6.752604 8.984417 4.064771 5.637614 7.959302 38 H 7.925832 10.163886 5.828669 3.486415 8.952642 39 H 6.529119 8.519936 4.881245 3.491907 7.336464 40 H 5.057329 7.087933 2.508650 5.651562 6.104427 41 H 4.100110 4.290291 4.914602 10.616403 4.393599 42 H 7.039242 6.003039 8.269764 14.831890 6.964418 43 H 6.670859 5.986901 7.427304 14.625819 6.902124 44 H 3.257206 3.977300 4.061076 10.898553 4.124785 45 H 2.509434 4.196489 2.737829 9.140746 3.748455 46 H 5.573921 6.819369 2.963690 9.587297 6.547155 47 H 6.605471 7.829787 3.475028 10.541239 7.670728 48 H 6.033844 6.809996 4.161065 11.277639 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152581 4.730162 4.783382 3.914721 4.694298 18 C 6.595220 4.327885 4.230247 3.663205 4.348724 19 C 10.230325 8.882759 8.860126 8.893532 9.232967 20 C 7.284060 5.294498 5.230217 4.917839 5.467520 21 C 8.259721 6.318195 6.466225 6.131150 6.767436 22 C 9.124391 7.394789 7.527901 7.325645 7.875348 23 C 9.120605 7.595166 7.562611 7.517966 7.907187 24 C 8.244747 6.768511 6.539462 6.571778 6.834387 25 C 7.283679 5.577550 5.289782 5.211592 5.526861 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632796 3.691468 28 C 4.168901 4.687580 3.803897 4.786315 4.704177 29 C 4.503645 5.044317 4.345678 5.136569 5.145629 30 C 4.233929 4.364590 3.844057 4.426538 4.674101 31 C 3.585346 3.091977 2.557174 3.118694 3.630326 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508403 4.808386 5.814940 34 H 4.295597 2.645907 1.921542 2.493253 3.074593 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073355 5.684228 5.842374 4.953421 5.699916 37 H 8.504947 6.461490 6.755487 6.299477 7.055878 38 H 9.958035 8.250112 8.488260 8.260483 8.862089 39 H 8.495985 7.238707 6.887851 7.048131 7.168491 40 H 6.745904 5.109790 4.582070 4.582225 4.738120 41 H 3.809764 3.794614 2.720035 3.876127 3.841094 42 H 5.328231 6.089081 5.429933 6.190919 6.118173 43 H 4.911565 5.047596 4.693958 5.099723 5.387772 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217202 6.712440 27 C 4.871202 7.219548 6.525796 10.442679 7.322251 28 C 6.131966 8.520192 7.885140 11.776859 8.707323 29 C 6.577224 8.976026 8.528788 12.829392 9.503761 30 C 5.863393 8.196859 7.934524 12.654991 9.048683 31 C 4.511671 6.824618 6.573916 11.416457 7.715002 32 H 6.717556 7.858982 6.955255 8.688541 7.011034 33 H 5.681830 7.573867 7.147675 11.152979 7.986324 34 H 2.438423 4.158148 3.134371 7.031789 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940846 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892629 7.118912 6.249191 9.674093 6.856981 42 H 7.645509 10.047787 9.609155 13.845685 10.576907 43 H 6.507029 8.756781 8.636389 13.551734 9.826343 44 H 3.372597 5.092179 4.961939 9.806315 6.069307 45 H 2.548820 3.861799 3.477730 8.049272 4.410258 46 H 2.756492 4.803648 4.175088 8.525130 5.056955 47 H 2.704895 4.535580 4.423419 9.433462 5.598576 48 H 3.435119 5.728399 5.400114 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007546 8.961579 7.862368 6.660553 27 C 8.639136 9.535592 9.288872 8.078744 7.007689 28 C 10.025500 10.920467 10.649299 9.418997 8.374425 29 C 10.786265 11.782326 11.638441 10.462430 9.334670 30 C 10.268270 11.367151 11.386865 10.303461 9.083356 31 C 8.911384 10.036439 10.117918 9.085109 7.830563 32 H 7.761425 8.185161 7.909282 7.165171 6.686151 33 H 8.994892 9.944512 9.993462 9.095088 8.052666 34 H 5.046318 5.933761 5.780068 4.672025 3.486321 35 H 6.797129 8.063771 8.385359 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287467 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190153 8.970360 8.591796 7.330640 6.363145 42 H 11.865153 12.848928 12.675956 11.480409 10.375944 43 H 10.999978 12.151720 12.254727 11.216853 9.963309 44 H 7.014838 8.169442 8.490474 7.730019 6.501676 45 H 5.329031 6.429458 6.741456 6.042605 4.859306 46 H 6.421432 7.399890 7.262384 6.094717 4.867646 47 H 6.813356 7.961424 8.092920 7.109059 5.797990 48 H 7.821820 8.914318 8.894385 7.769392 6.492926 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454290 6.250322 7.045522 7.114162 33 H 3.003863 3.439697 3.809145 3.825688 3.427342 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272081 8.294961 9.591130 10.017107 9.193432 37 H 8.274174 9.081183 10.453941 11.100065 10.457241 38 H 9.982906 10.554114 11.939681 12.772539 12.313104 39 H 8.090874 8.121494 9.406832 10.543285 10.526763 40 H 5.850879 6.085922 7.431112 8.438501 8.276081 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687993 4.792463 5.498563 5.264548 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904155 4.871770 0.000000 35 H 2.818477 7.099682 4.746424 3.496034 0.000000 36 H 7.823068 8.658704 8.503202 5.196765 5.216679 37 H 9.077273 8.223429 9.177934 5.574819 6.812904 38 H 10.968051 8.931119 10.784774 6.955781 8.937268 39 H 9.386354 7.220414 9.367233 4.969285 8.062791 40 H 7.080891 6.347602 7.469303 2.716914 5.603332 41 H 3.370826 5.078893 4.003748 3.170886 4.529641 42 H 3.392104 7.810198 4.588065 6.932725 6.068788 43 H 2.137154 7.923257 3.976931 6.554193 4.568838 44 H 2.783448 5.160957 2.709672 3.634151 2.581677 45 H 4.090473 4.596335 3.803750 2.544767 3.047868 46 H 4.263416 7.280267 6.127758 2.638605 3.063296 47 H 4.439473 8.510897 6.752210 3.891697 2.521595 48 H 3.086874 7.768240 5.615350 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743716 10.009865 7.271394 5.399478 42 H 11.085383 12.184624 13.843450 11.519445 9.460377 43 H 9.704466 11.105272 13.066686 11.492355 9.196621 44 H 5.979361 7.016396 8.971323 8.255861 6.075073 45 H 4.761637 5.419023 7.242106 6.629207 4.570208 46 H 5.819865 6.867586 8.431892 6.314255 3.972010 47 H 5.435422 7.015243 8.902931 7.514378 5.115287 48 H 6.733471 8.114481 9.912037 8.024182 5.638492 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933765 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463851 6.099974 4.760915 4.392315 47 H 4.919927 6.935398 6.024055 4.927446 4.838894 48 H 3.562831 5.198340 4.597860 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695532432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151763168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2768 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000199 -0.000003277 -0.000002265 2 9 -0.000000368 -0.000001529 -0.000000981 3 9 0.000002495 0.000003101 0.000001536 4 8 0.000000655 0.000000872 0.000000442 5 7 -0.000002098 0.000000740 0.000000959 6 7 -0.000002299 0.000001515 0.000001740 7 7 -0.000002953 0.000002341 0.000002301 8 7 0.000000415 -0.000001069 -0.000000697 9 7 -0.000000253 0.000001617 0.000001240 10 6 -0.000002873 0.000002292 0.000002461 11 6 -0.000002371 0.000001451 0.000001534 12 6 -0.000001551 -0.000000494 0.000000080 13 6 0.000000383 0.000000020 -0.000000106 14 6 0.000000839 -0.000001439 -0.000001061 15 6 0.000002573 -0.000001017 -0.000001365 16 6 0.000000191 -0.000001573 -0.000001373 17 6 -0.000000434 -0.000002813 -0.000001861 18 6 -0.000000128 -0.000001639 -0.000001054 19 6 -0.000000193 0.000001100 0.000000885 20 6 -0.000000118 -0.000000927 -0.000000660 21 6 -0.000001008 -0.000001370 -0.000000808 22 6 -0.000001034 -0.000000736 -0.000000244 23 6 -0.000000262 0.000000435 0.000000308 24 6 0.000000552 0.000000951 0.000000402 25 6 0.000000588 0.000000243 0.000000075 26 6 0.000000709 0.000000312 0.000000019 27 6 0.000001412 0.000001542 0.000000708 28 6 0.000001818 0.000001911 0.000000977 29 6 0.000001489 0.000001230 0.000000458 30 6 0.000000732 0.000000047 -0.000000151 31 6 0.000000363 -0.000000393 -0.000000294 32 1 -0.000003173 0.000003151 0.000002998 33 1 -0.000002215 0.000000914 0.000001235 34 1 0.000000559 0.000000531 0.000000184 35 1 0.000000463 -0.000001976 -0.000001537 36 1 -0.000000910 -0.000003532 -0.000002239 37 1 -0.000001674 -0.000002271 -0.000001193 38 1 -0.000001681 -0.000001126 -0.000000348 39 1 0.000001239 0.000001814 0.000000989 40 1 0.000001282 0.000000633 0.000000156 41 1 0.000001659 0.000002147 0.000001064 42 1 0.000001777 0.000001586 0.000000656 43 1 0.000000428 -0.000000554 -0.000000521 44 1 -0.000001876 -0.000001017 -0.000000234 45 1 -0.000001796 -0.000000700 -0.000000048 46 1 0.000002939 -0.000000312 -0.000000979 47 1 0.000002986 -0.000001910 -0.000002089 48 1 0.000002918 -0.000000820 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000036 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 100 DE= -4.41D-11 DEPred=-1.25D-11 R= 3.53D+00 Trust test= 3.53D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00266 0.00320 0.00348 0.00404 0.00851 Eigenvalues --- 0.01024 0.01169 0.01453 0.01619 0.01652 Eigenvalues --- 0.01816 0.01890 0.02040 0.02066 0.02124 Eigenvalues --- 0.02126 0.02148 0.02171 0.02182 0.02192 Eigenvalues --- 0.02193 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02283 0.02316 0.02486 Eigenvalues --- 0.02509 0.02531 0.02958 0.03335 0.04362 Eigenvalues --- 0.04607 0.04933 0.04986 0.05448 0.05536 Eigenvalues --- 0.05651 0.05881 0.06035 0.06244 0.07147 Eigenvalues --- 0.07471 0.08281 0.08740 0.09330 0.12597 Eigenvalues --- 0.14857 0.15254 0.15892 0.15918 0.15988 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16025 Eigenvalues --- 0.16048 0.16067 0.16220 0.16740 0.18506 Eigenvalues --- 0.19232 0.19903 0.21773 0.22023 0.22120 Eigenvalues --- 0.22877 0.23000 0.23331 0.23569 0.23949 Eigenvalues --- 0.24429 0.24677 0.24913 0.24985 0.25008 Eigenvalues --- 0.25080 0.25690 0.25914 0.26102 0.26753 Eigenvalues --- 0.27297 0.28217 0.29209 0.30654 0.30825 Eigenvalues --- 0.31204 0.33132 0.33850 0.34430 0.34497 Eigenvalues --- 0.34633 0.34648 0.34735 0.35020 0.35316 Eigenvalues --- 0.35374 0.35390 0.35440 0.35476 0.35506 Eigenvalues --- 0.35668 0.36010 0.36024 0.36234 0.36898 Eigenvalues --- 0.40625 0.41300 0.41394 0.42578 0.42796 Eigenvalues --- 0.43148 0.44150 0.45417 0.46401 0.46534 Eigenvalues --- 0.46660 0.47001 0.47102 0.47437 0.47774 Eigenvalues --- 0.48005 0.48251 0.49079 0.50300 0.51046 Eigenvalues --- 0.52216 0.52814 0.54195 0.56047 0.59025 Eigenvalues --- 0.65556 0.67784 1.26641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.60015842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66472128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.047057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974801 6.693974 2 9 0 -2.038127 10.787585 2.824715 3 9 0 2.440943 9.512462 0.035166 4 8 0 1.047968 8.396774 4.481102 5 7 0 1.087943 11.138990 5.108310 6 7 0 2.083357 10.848644 5.971076 7 7 0 2.747605 12.428232 4.491603 8 7 0 -0.526356 7.362085 6.472247 9 7 0 3.815191 4.285604 11.925226 10 6 0 3.051653 11.648980 5.561533 11 6 0 1.503439 12.072353 4.231497 12 6 0 -0.148080 10.400038 5.135558 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387571 8.313193 4.362778 15 6 0 -1.368397 7.090117 3.438880 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201035 7.295018 8.054206 18 6 0 -0.886082 7.039124 7.760470 19 6 0 3.019298 4.756714 11.220316 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087274 6.431126 10.051186 22 6 0 0.859985 5.870687 10.893295 23 6 0 2.038728 5.334185 10.354919 24 6 0 2.256663 5.367984 8.970766 25 6 0 1.300293 5.927589 8.137029 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189589 9.340263 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366470 10.621247 0.122430 30 6 0 -0.777357 10.936644 0.850033 31 6 0 -0.915588 10.450050 2.140770 32 1 0 4.011454 11.675343 6.058968 33 1 0 0.873583 12.455470 3.441214 34 1 0 0.878917 7.970455 5.343521 35 1 0 -2.246652 8.942982 4.115818 36 1 0 -2.738712 7.101032 8.971625 37 1 0 -0.983908 6.867241 10.480749 38 1 0 0.701030 5.852570 11.966629 39 1 0 3.171250 4.953699 8.558863 40 1 0 1.460914 5.950231 7.064510 41 1 0 1.965241 8.729727 2.462910 42 1 0 0.512650 10.983697 -0.889367 43 1 0 -1.563615 11.555342 0.430267 44 1 0 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6.290639 9.527330 4.953479 5.854212 18 C 2.542637 6.303955 8.767373 4.042031 5.266843 19 C 8.187102 11.508043 12.167958 7.909056 9.045452 20 C 3.981205 7.579402 9.442988 4.702160 5.955627 21 C 4.702655 8.660626 10.779943 6.014846 6.926554 22 C 6.077075 9.883163 11.561181 6.894394 7.827709 23 C 6.762002 10.152058 11.140784 6.697968 7.882047 24 C 6.290517 9.251553 9.851680 5.549017 7.041945 25 C 4.973160 7.936327 8.932669 4.418862 6.031329 26 C 5.250952 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641935 3.577593 28 C 7.600967 4.084810 1.343788 4.028588 4.582857 29 C 7.841914 3.621063 2.353818 4.940724 5.064344 30 C 6.917145 2.347579 3.612445 4.792433 4.653301 31 C 5.584530 1.357130 4.071725 3.680850 3.646240 32 H 7.950019 6.917075 6.590200 4.692646 3.120632 33 H 6.755082 3.411739 4.766453 4.193422 2.135012 34 H 4.103578 4.773861 5.744244 0.976776 3.184122 35 H 2.854103 2.261192 6.240959 3.359508 4.114245 36 H 2.453040 7.201805 10.606796 6.015204 6.773005 37 H 4.428905 8.665756 11.306503 6.516422 7.169625 38 H 6.780368 10.743926 12.600870 7.913688 8.667900 39 H 7.116238 9.698056 9.693765 5.743799 7.382704 40 H 4.909275 7.322509 7.941135 3.581912 5.557791 41 H 6.564033 4.515820 2.594784 2.241729 3.684066 42 H 8.880974 4.509914 2.595691 5.985038 6.027205 43 H 7.355696 2.558905 4.512865 5.762481 5.393347 44 H 4.124463 2.311247 6.104771 3.362980 2.074409 45 H 3.460565 3.835983 6.737298 2.730093 2.041768 46 H 4.225130 4.648973 5.544243 2.590451 5.127828 47 H 3.521554 4.385087 6.631420 3.926340 5.936539 48 H 4.645038 3.482842 4.929883 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348828 0.000000 9 N 9.029099 11.077042 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762115 0.000000 11 C 2.204519 1.319944 5.597112 11.187990 2.084516 12 C 2.424593 3.593499 3.340508 9.959589 3.461156 13 C 3.273223 4.333057 2.940468 9.943087 4.231075 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822402 3.159797 10.332131 6.695202 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943374 7.970637 2.304699 7.761207 7.263686 18 C 5.150917 7.275414 1.375945 6.857771 6.449175 19 C 8.095808 10.207917 6.473312 1.162879 8.917746 20 C 5.511323 7.742276 2.454619 5.390908 6.720179 21 C 6.393230 8.655101 3.724014 4.831616 7.565437 22 C 7.106682 9.356610 4.867430 3.508647 8.162093 23 C 7.044808 9.230735 5.076137 2.592529 7.992446 24 C 6.250264 8.375621 4.238423 3.511323 7.190674 25 C 5.433352 7.592246 2.857608 4.834383 6.514196 26 C 3.988641 4.244573 4.400542 11.270059 4.569798 27 C 4.324952 4.252576 5.167485 11.428361 4.621471 28 C 5.398139 4.793350 6.522822 12.739970 5.448426 29 C 6.099679 5.293834 7.193015 13.832572 6.152259 30 C 5.866559 5.283107 6.667066 13.710861 6.112853 31 C 4.880963 4.781067 5.333736 12.494649 5.373831 32 H 2.099694 2.149602 6.274291 9.437147 1.081367 33 H 3.231973 2.148492 6.090120 12.139943 3.144864 34 H 3.182527 4.908109 1.902349 8.094360 4.277834 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804428 8.862805 3.348067 7.720365 8.114239 37 H 6.752543 8.984357 4.064765 5.637615 7.959238 38 H 7.925796 10.163848 5.828666 3.486415 8.952601 39 H 6.529206 8.520019 4.881248 3.491906 7.336558 40 H 5.057418 7.088012 2.508654 5.651563 6.104517 41 H 4.100121 4.290295 4.914600 10.616401 4.393609 42 H 7.039250 6.003045 8.269763 14.831892 6.964427 43 H 6.670862 5.986903 7.427304 14.625824 6.902128 44 H 3.257204 3.977301 4.061081 10.898569 4.124785 45 H 2.509431 4.196488 2.737837 9.140764 3.748453 46 H 5.573924 6.819369 2.963677 9.587274 6.547157 47 H 6.605474 7.829786 3.475018 10.541217 7.670730 48 H 6.033848 6.809996 4.161057 11.277620 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152563 4.730146 4.783374 3.914722 4.694305 18 C 6.595215 4.327881 4.230244 3.663204 4.348720 19 C 10.230346 8.882773 8.860129 8.893530 9.232950 20 C 7.284063 5.294501 5.230216 4.917837 5.467511 21 C 8.259697 6.318177 6.466211 6.131145 6.767432 22 C 9.124376 7.394779 7.527891 7.325640 7.875341 23 C 9.120621 7.595177 7.562613 7.517963 7.907173 24 C 8.244791 6.768543 6.539477 6.571778 6.834366 25 C 7.283720 5.577581 5.289798 5.211593 5.526842 26 C 3.187780 2.501882 1.520215 2.534913 3.003670 27 C 3.530556 3.554587 2.528351 3.632795 3.691466 28 C 4.168903 4.687582 3.803897 4.786313 4.704175 29 C 4.503647 5.044318 4.345678 5.136567 5.145628 30 C 4.233930 4.364591 3.844057 4.426537 4.674101 31 C 3.585345 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156851 6.582597 7.538697 33 H 1.080761 2.852962 3.508399 4.808383 5.814936 34 H 4.295602 2.645911 1.921543 2.493250 3.074584 35 H 4.885645 2.750798 2.170792 1.093454 2.159325 36 H 8.073332 5.684208 5.842366 4.953422 5.699925 37 H 8.504895 6.461450 6.755461 6.299468 7.055879 38 H 9.958004 8.250091 8.488244 8.260477 8.862085 39 H 8.496054 7.238755 6.887876 7.048134 7.168466 40 H 6.745972 5.109843 4.582101 4.582228 4.738093 41 H 3.809765 3.794616 2.720035 3.876125 3.841091 42 H 5.328234 6.089083 5.429933 6.190917 6.118172 43 H 4.911565 5.047597 4.693957 5.099722 5.387773 44 H 2.743727 1.090947 2.192591 2.822934 4.235049 45 H 3.313023 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217205 6.712438 27 C 4.871200 7.219543 6.525792 10.442678 7.322248 28 C 6.131965 8.520187 7.885136 11.776859 8.707320 29 C 6.577222 8.976021 8.528784 12.829393 9.503758 30 C 5.863391 8.196853 7.934521 12.654994 9.048682 31 C 4.511669 6.824612 6.573913 11.416460 7.715001 32 H 6.717555 7.858959 6.955250 8.688574 7.011039 33 H 5.681826 7.573851 7.147671 11.152997 7.986327 34 H 2.438420 4.158140 3.134365 7.031790 3.726184 35 H 2.120690 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940844 37 H 4.824673 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674091 6.856977 42 H 7.645507 10.047782 9.609151 13.845686 10.576904 43 H 6.507026 8.756775 8.636386 13.551738 9.826342 44 H 3.372592 5.092161 4.961934 9.806330 6.069309 45 H 2.548816 3.861778 3.477725 8.049288 4.410261 46 H 2.756492 4.803654 4.175082 8.525108 5.056942 47 H 2.704896 4.535593 4.423417 9.433441 5.598567 48 H 3.435119 5.728406 5.400111 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973708 9.007535 8.961580 7.862381 6.660566 27 C 8.639121 9.535578 9.288870 8.078755 7.007701 28 C 10.025484 10.920454 10.649297 9.419007 8.374436 29 C 10.786251 11.782314 11.638441 10.462441 9.334680 30 C 10.268258 11.367142 11.386866 10.303473 9.083368 31 C 8.911372 10.036430 10.117920 9.085122 7.830576 32 H 7.761391 8.185139 7.909306 7.165238 6.686210 33 H 8.994870 9.944499 9.993476 9.095126 8.052700 34 H 5.046302 5.933749 5.780068 4.672039 3.486337 35 H 6.797127 8.063770 8.385360 7.525356 6.151712 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970345 8.591793 7.330651 6.363157 42 H 11.865138 12.848916 12.675956 11.480420 10.375955 43 H 10.999967 12.151712 12.254729 11.216865 9.963321 44 H 7.014820 8.169433 8.490485 7.730049 6.501705 45 H 5.329012 6.429448 6.741469 6.042638 4.859340 46 H 6.421425 7.399879 7.262364 6.094690 4.867620 47 H 6.813358 7.961420 8.092902 7.109030 5.797962 48 H 7.821815 8.914310 8.894370 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454301 6.250334 7.045532 7.114168 33 H 3.003858 3.439692 3.809141 3.825685 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098642 36 H 7.272074 8.294955 9.591125 10.017101 9.193426 37 H 8.274148 9.081156 10.453915 11.100039 10.457218 38 H 9.982889 10.554094 11.939661 12.772521 12.313089 39 H 8.090898 8.121517 9.406854 10.543306 10.526784 40 H 5.850906 6.085949 7.431136 8.438524 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937920 4.012283 45 H 3.452595 4.467017 5.684715 6.104647 5.407506 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011964 4.752237 5.686136 6.010539 5.442429 48 H 2.666319 3.208602 3.972327 4.292070 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904167 4.871772 0.000000 35 H 2.818475 7.099685 4.746422 3.496033 0.000000 36 H 7.823061 8.658674 8.503183 5.196756 5.216681 37 H 9.077249 8.223359 9.177888 5.574793 6.812898 38 H 10.968036 8.931073 10.784747 6.955764 8.937266 39 H 9.386376 7.220521 9.367293 4.969309 8.062797 40 H 7.080915 6.347698 7.469361 2.716952 5.603337 41 H 3.370825 5.078905 4.003743 3.170886 4.529638 42 H 3.392104 7.810209 4.588063 6.932725 6.068784 43 H 2.137154 7.923262 3.976930 6.554193 4.568835 44 H 2.783450 5.160957 2.709677 3.634155 2.581677 45 H 4.090474 4.596332 3.803752 2.544771 3.047870 46 H 4.263418 7.280271 6.127754 2.638594 3.063296 47 H 4.439474 8.510900 6.752207 3.891689 2.521595 48 H 3.086876 7.768244 5.615347 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743688 10.009843 7.271417 5.399507 42 H 11.085378 12.184598 13.843431 11.519466 9.460399 43 H 9.704459 11.105249 13.066671 11.492377 9.196642 44 H 5.979340 7.016358 8.971303 8.255905 6.075118 45 H 4.761613 5.418980 7.242084 6.629256 4.570263 46 H 5.819873 6.867584 8.431884 6.314222 3.971975 47 H 5.435439 7.015257 8.902934 7.514339 5.115244 48 H 6.733480 8.114480 9.912030 8.024158 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933770 4.492468 0.000000 45 H 4.541886 7.159917 6.058753 1.774487 0.000000 46 H 3.526079 6.463852 6.099976 4.760915 4.392312 47 H 4.919924 6.935396 6.024055 4.927446 4.838893 48 H 3.562826 5.198338 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695812821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152043449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 0.000011 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3486. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2968 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000321 -0.000003227 -0.000002087 2 9 -0.000000263 -0.000001561 -0.000001048 3 9 0.000002600 0.000003060 0.000001479 4 8 0.000000841 0.000000793 0.000000285 5 7 -0.000002089 0.000000900 0.000001049 6 7 -0.000002404 0.000001475 0.000001509 7 7 -0.000002764 0.000002585 0.000002424 8 7 0.000000367 -0.000000982 -0.000000744 9 7 -0.000000365 0.000001723 0.000001129 10 6 -0.000002841 0.000002221 0.000002429 11 6 -0.000002467 0.000001051 0.000001587 12 6 -0.000001503 -0.000000481 0.000000120 13 6 0.000000276 0.000000145 -0.000000147 14 6 0.000000716 -0.000001559 -0.000001124 15 6 0.000002593 -0.000000959 -0.000001294 16 6 0.000000524 -0.000001744 -0.000001297 17 6 -0.000000603 -0.000002843 -0.000001990 18 6 -0.000000117 -0.000001578 -0.000001059 19 6 0.000000089 0.000000891 0.000001153 20 6 -0.000000171 -0.000000910 -0.000000579 21 6 -0.000001019 -0.000001409 -0.000000788 22 6 -0.000001136 -0.000000710 -0.000000246 23 6 -0.000000389 0.000000515 0.000000267 24 6 0.000000721 0.000000908 0.000000428 25 6 0.000000513 0.000000349 -0.000000024 26 6 0.000000559 0.000000359 0.000000176 27 6 0.000001576 0.000001518 0.000000638 28 6 0.000001662 0.000002013 0.000000985 29 6 0.000001470 0.000001220 0.000000485 30 6 0.000000799 0.000000014 -0.000000149 31 6 0.000000180 -0.000000257 -0.000000304 32 1 -0.000003146 0.000003165 0.000002989 33 1 -0.000002264 0.000000948 0.000001185 34 1 0.000000564 0.000000504 0.000000304 35 1 0.000000449 -0.000001932 -0.000001520 36 1 -0.000000944 -0.000003520 -0.000002276 37 1 -0.000001652 -0.000002354 -0.000001185 38 1 -0.000001692 -0.000001161 -0.000000348 39 1 0.000001295 0.000001833 0.000000957 40 1 0.000001337 0.000000645 0.000000114 41 1 0.000001707 0.000002082 0.000001073 42 1 0.000001762 0.000001578 0.000000690 43 1 0.000000472 -0.000000575 -0.000000515 44 1 -0.000001899 -0.000001007 -0.000000290 45 1 -0.000001838 -0.000000683 -0.000000031 46 1 0.000002944 -0.000000328 -0.000000977 47 1 0.000002965 -0.000001912 -0.000002093 48 1 0.000002905 -0.000000805 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001494 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 0.000000062 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 101 DE= 2.27D-11 DEPred=-1.05D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00262 0.00327 0.00384 0.00404 0.00861 Eigenvalues --- 0.01014 0.01150 0.01448 0.01646 0.01655 Eigenvalues --- 0.01821 0.01891 0.02043 0.02066 0.02124 Eigenvalues --- 0.02126 0.02144 0.02170 0.02182 0.02189 Eigenvalues --- 0.02193 0.02199 0.02217 0.02219 0.02223 Eigenvalues --- 0.02238 0.02242 0.02277 0.02322 0.02483 Eigenvalues --- 0.02499 0.02534 0.02976 0.03330 0.04308 Eigenvalues --- 0.04643 0.04913 0.04964 0.05451 0.05534 Eigenvalues --- 0.05644 0.05889 0.05987 0.06232 0.07016 Eigenvalues --- 0.07463 0.08281 0.08799 0.09316 0.12597 Eigenvalues --- 0.14835 0.15355 0.15891 0.15922 0.15988 Eigenvalues --- 0.16002 0.16003 0.16007 0.16012 0.16024 Eigenvalues --- 0.16046 0.16071 0.16232 0.16769 0.18468 Eigenvalues --- 0.19214 0.19977 0.21717 0.22029 0.22131 Eigenvalues --- 0.22771 0.22996 0.23321 0.23565 0.23936 Eigenvalues --- 0.24571 0.24675 0.24911 0.24993 0.25002 Eigenvalues --- 0.25073 0.25668 0.25909 0.26090 0.26818 Eigenvalues --- 0.27439 0.28368 0.29215 0.30641 0.30837 Eigenvalues --- 0.31206 0.33148 0.33824 0.34433 0.34496 Eigenvalues --- 0.34628 0.34662 0.34737 0.35021 0.35313 Eigenvalues --- 0.35372 0.35390 0.35442 0.35476 0.35515 Eigenvalues --- 0.35668 0.36024 0.36029 0.36224 0.36910 Eigenvalues --- 0.40789 0.41283 0.41665 0.42582 0.42833 Eigenvalues --- 0.43144 0.44102 0.45420 0.46301 0.46532 Eigenvalues --- 0.46725 0.46995 0.47121 0.47432 0.47777 Eigenvalues --- 0.47995 0.48279 0.48963 0.50254 0.51006 Eigenvalues --- 0.52246 0.52821 0.54142 0.56061 0.59031 Eigenvalues --- 0.65585 0.67683 1.26697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.15942011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62369254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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=-2.085723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996094 7.974773 6.693966 2 9 0 -2.038121 10.787600 2.824725 3 9 0 2.440930 9.512452 0.035157 4 8 0 1.047963 8.396760 4.481094 5 7 0 1.087962 11.138976 5.108305 6 7 0 2.083382 10.848614 5.971061 7 7 0 2.747630 12.428208 4.491593 8 7 0 -0.526358 7.362094 6.472253 9 7 0 3.815202 4.285648 11.925242 10 6 0 3.051681 11.648946 5.561514 11 6 0 1.503459 12.072341 4.231495 12 6 0 -0.148066 10.400034 5.135559 13 6 0 -0.088707 9.166190 4.191894 14 6 0 -1.387577 8.313201 4.362781 15 6 0 -1.368420 7.090128 3.438878 16 6 0 -1.515887 7.867165 5.790909 17 6 0 -2.201048 7.294989 8.054197 18 6 0 -0.886089 7.039116 7.760470 19 6 0 3.019306 4.756748 11.220329 20 6 0 0.115065 6.461041 8.663562 21 6 0 -0.087304 6.431079 10.051184 22 6 0 0.859959 5.870650 10.893296 23 6 0 2.038732 5.334207 10.354928 24 6 0 2.256693 5.368054 8.970781 25 6 0 1.300319 5.927648 8.137041 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189582 9.340257 2.017443 28 6 0 1.330587 9.824667 0.724669 29 6 0 0.366464 10.621252 0.122430 30 6 0 -0.777357 10.936654 0.850039 31 6 0 -0.915588 10.450059 2.140775 32 1 0 4.011487 11.675297 6.058941 33 1 0 0.873598 12.455468 3.441221 34 1 0 0.878916 7.970450 5.343517 35 1 0 -2.246655 8.942997 4.115830 36 1 0 -2.738730 7.100990 8.971611 37 1 0 -0.983963 6.867146 10.480744 38 1 0 0.700982 5.852495 11.966627 39 1 0 3.171303 4.953814 8.558884 40 1 0 1.460961 5.950326 7.064526 41 1 0 1.965231 8.729714 2.462899 42 1 0 0.512643 10.983703 -0.889365 43 1 0 -1.563613 11.555359 0.430277 44 1 0 -0.969546 11.061138 4.855780 45 1 0 -0.295159 10.072929 6.166295 46 1 0 -0.483412 6.483236 3.642192 47 1 0 -2.259535 6.476119 3.593540 48 1 0 -1.340566 7.402904 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878599 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629176 4.240705 4.790770 0.000000 5 N 5.404259 3.887236 5.496630 2.813315 0.000000 6 N 5.880700 5.185551 6.094926 3.050194 1.348895 7 N 7.594332 5.326674 5.334372 4.375106 2.190194 8 N 2.554237 5.227233 7.407094 2.741119 4.327958 9 N 9.347172 12.623635 13.060713 8.942830 10.043732 10 C 7.166420 5.842775 5.956362 3.969749 2.078860 11 C 6.565044 4.021486 5.004112 3.712097 1.346330 12 C 4.052380 3.010393 5.788333 2.423203 1.440328 13 C 4.016558 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830027 15 C 3.745333 3.807490 5.653682 2.938095 5.021351 16 C 1.737269 4.195225 7.175796 2.927355 4.236829 17 C 1.715935 6.290648 9.527335 4.953487 5.854238 18 C 2.542637 6.303958 8.767378 4.042037 5.266850 19 C 8.187104 11.508036 12.167963 7.909056 9.045427 20 C 3.981206 7.579402 9.442994 4.702164 5.955623 21 C 4.702655 8.660639 10.779965 6.014869 6.926586 22 C 6.077075 9.883172 11.561201 6.894412 7.827730 23 C 6.762004 10.152052 11.140789 6.697969 7.882027 24 C 6.290520 9.251535 9.851668 5.548998 7.041888 25 C 4.973163 7.936309 8.932656 4.418840 6.031274 26 C 5.250961 2.377754 3.626516 2.353828 2.971197 27 C 6.422951 3.628301 2.350528 2.641935 3.577590 28 C 7.600972 4.084809 1.343788 4.028588 4.582853 29 C 7.841921 3.621063 2.353818 4.940723 5.064341 30 C 6.917154 2.347579 3.612445 4.792433 4.653298 31 C 5.584541 1.357131 4.071725 3.680850 3.646239 32 H 7.950052 6.917074 6.590184 4.692641 3.120632 33 H 6.755109 3.411739 4.766460 4.193429 2.135012 34 H 4.103587 4.773861 5.744245 0.976776 3.184114 35 H 2.854103 2.261193 6.240963 3.359508 4.114244 36 H 2.453038 7.201815 10.606801 6.015214 6.773037 37 H 4.428904 8.665785 11.306539 6.516459 7.169693 38 H 6.780367 10.743942 12.600900 7.913715 8.667941 39 H 7.116241 9.698027 9.693737 5.743764 7.382616 40 H 4.909280 7.322479 7.941103 3.581862 5.557699 41 H 6.564039 4.515821 2.594784 2.241729 3.684063 42 H 8.880981 4.509914 2.595691 5.985037 6.027202 43 H 7.355706 2.558905 4.512865 5.762481 5.393345 44 H 4.124496 2.311246 6.104767 3.362981 2.074408 45 H 3.460599 3.835982 6.737297 2.730095 2.041769 46 H 4.225113 4.648969 5.544243 2.590452 5.127828 47 H 3.521524 4.385084 6.631423 3.926341 5.936538 48 H 4.645021 3.482836 4.929888 3.325336 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383807 6.348820 0.000000 9 N 9.029064 11.077009 7.618973 0.000000 10 C 1.321310 1.358097 5.657641 9.762077 0.000000 11 C 2.204519 1.319944 5.597104 11.187961 2.084516 12 C 2.424593 3.593499 3.340499 9.959569 3.461156 13 C 3.273219 4.333058 2.940465 9.943082 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696763 6.822402 3.159809 10.332154 6.695199 16 C 4.677204 6.377218 1.303263 8.881318 5.934405 17 C 5.943404 7.970665 2.304699 7.761210 7.263716 18 C 5.150924 7.275423 1.375945 6.857772 6.449183 19 C 8.095777 10.207889 6.473313 1.162879 8.917714 20 C 5.511319 7.742273 2.454619 5.390909 6.720176 21 C 6.393271 8.655141 3.724018 4.831616 7.565481 22 C 7.106708 9.356637 4.867433 3.508648 8.162122 23 C 7.044783 9.230714 5.076138 2.592529 7.992421 24 C 6.250192 8.375554 4.238421 3.511323 7.190598 25 C 5.433283 7.592185 2.857605 4.834384 6.514127 26 C 3.988634 4.244571 4.400542 11.270056 4.569792 27 C 4.324941 4.252573 5.167486 11.428361 4.621461 28 C 5.398129 4.793345 6.522824 12.739971 5.448415 29 C 6.099670 5.293829 7.193016 13.832571 6.152250 30 C 5.866553 5.283104 6.667066 13.710857 6.112847 31 C 4.880959 4.781065 5.333735 12.494644 5.373827 32 H 2.099694 2.149602 6.274280 9.437104 1.081367 33 H 3.231972 2.148492 6.090114 12.139918 3.144864 34 H 3.182512 4.908103 1.902350 8.094359 4.277822 35 H 5.081582 6.101702 3.318344 10.928126 6.122461 36 H 6.804466 8.862841 3.348067 7.720370 8.114279 37 H 6.752625 8.984437 4.064773 5.637614 7.959325 38 H 7.925847 10.163901 5.828670 3.486415 8.952658 39 H 6.529094 8.519913 4.881244 3.491908 7.336438 40 H 5.057302 7.087909 2.508648 5.651563 6.104400 41 H 4.100109 4.290293 4.914602 10.616404 4.393599 42 H 7.039241 6.003039 8.269764 14.831891 6.964418 43 H 6.670858 5.986899 7.427304 14.625819 6.902122 44 H 3.257206 3.977299 4.061074 10.898549 4.124785 45 H 2.509434 4.196489 2.737826 9.140742 3.748456 46 H 5.573921 6.819370 2.963694 9.587304 6.547155 47 H 6.605471 7.829787 3.475031 10.541245 7.670728 48 H 6.033843 6.809996 4.161068 11.277644 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532929 0.000000 16 C 5.406637 2.952261 2.506223 1.501652 2.481447 17 C 7.152588 4.730168 4.783384 3.914721 4.694295 18 C 6.595222 4.327887 4.230248 3.663205 4.348724 19 C 10.230322 8.882756 8.860125 8.893533 9.232972 20 C 7.284060 5.294498 5.230217 4.917840 5.467522 21 C 8.259730 6.318202 6.466229 6.131152 6.767436 22 C 9.124399 7.394793 7.527904 7.325646 7.875350 23 C 9.120602 7.595163 7.562611 7.517966 7.907192 24 C 8.244735 6.768502 6.539457 6.571777 6.834393 25 C 7.283667 5.577540 5.289776 5.211592 5.526867 26 C 3.187780 2.501881 1.520215 2.534913 3.003670 27 C 3.530556 3.554585 2.528351 3.632796 3.691467 28 C 4.168903 4.687580 3.803897 4.786314 4.704176 29 C 4.503646 5.044317 4.345678 5.136568 5.145627 30 C 4.233929 4.364590 3.844057 4.426537 4.674100 31 C 3.585345 3.091977 2.557174 3.118693 3.630326 32 H 3.128483 4.447562 5.156848 6.582594 7.538694 33 H 1.080761 2.852961 3.508404 4.808385 5.814940 34 H 4.295597 2.645906 1.921542 2.493253 3.074595 35 H 4.885644 2.750796 2.170792 1.093454 2.159325 36 H 8.073363 5.684235 5.842377 4.953421 5.699912 37 H 8.504965 6.461503 6.755496 6.299480 7.055877 38 H 9.958048 8.250120 8.488266 8.260485 8.862091 39 H 8.495965 7.238693 6.887843 7.048131 7.168499 40 H 6.745883 5.109773 4.582059 4.582223 4.738129 41 H 3.809766 3.794615 2.720036 3.876126 3.841094 42 H 5.328232 6.089082 5.429933 6.190918 6.118171 43 H 4.911563 5.047596 4.693957 5.099722 5.387771 44 H 2.743723 1.090946 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960958 4.205224 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093166 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228036 0.000000 21 C 4.717324 3.033515 2.501027 3.717702 1.402621 22 C 5.972024 4.411233 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798387 24 C 5.530778 4.942131 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217956 5.720226 10.217202 6.712440 27 C 4.871202 7.219550 6.525797 10.442680 7.322252 28 C 6.131966 8.520194 7.885141 11.776861 8.707324 29 C 6.577224 8.976027 8.528789 12.829393 9.503761 30 C 5.863393 8.196860 7.934525 12.654991 9.048683 31 C 4.511671 6.824620 6.573916 11.416456 7.715002 32 H 6.717557 7.858991 6.955259 8.688537 7.011035 33 H 5.681831 7.573873 7.147677 11.152976 7.986324 34 H 2.438423 4.158150 3.134371 7.031789 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940846 37 H 4.824680 2.748176 2.727460 4.585513 2.162159 38 H 6.863883 5.080321 4.649582 2.670627 3.409379 39 H 6.174063 5.882003 4.631239 2.673056 3.409293 40 H 3.762711 4.024658 2.679262 4.596060 2.151553 41 H 4.892629 7.118913 6.249192 9.674095 6.856982 42 H 7.645509 10.047788 9.609156 13.845686 10.576907 43 H 6.507029 8.756783 8.636389 13.551733 9.826343 44 H 3.372598 5.092185 4.961940 9.806312 6.069306 45 H 2.548821 3.861806 3.477731 8.049268 4.410256 46 H 2.756492 4.803645 4.175089 8.525137 5.056959 47 H 2.704894 4.535574 4.423419 9.433467 5.598578 48 H 3.435119 5.728397 5.400115 10.195739 6.506969 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973726 9.007550 8.961579 7.862364 6.660548 27 C 8.639141 9.535596 9.288872 8.078740 7.007685 28 C 10.025505 10.920472 10.649300 9.418993 8.374421 29 C 10.786269 11.782330 11.638441 10.462426 9.334665 30 C 10.268274 11.367155 11.386865 10.303457 9.083352 31 C 8.911388 10.036442 10.117917 9.085104 7.830559 32 H 7.761438 8.185172 7.909279 7.165154 6.686135 33 H 8.994900 9.944518 9.993460 9.095077 8.052655 34 H 5.046323 5.933764 5.780068 4.672020 3.486315 35 H 6.797129 8.063772 8.385359 7.525351 6.151707 36 H 2.940122 4.261123 5.278184 5.287468 4.288024 37 H 1.085667 2.136176 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190158 8.970366 8.591797 7.330636 6.363141 42 H 11.865157 12.848932 12.675957 11.480406 10.375941 43 H 10.999982 12.151723 12.254726 11.216848 9.963305 44 H 7.014843 8.169446 8.490471 7.730010 6.501667 45 H 5.329038 6.429462 6.741452 6.042594 4.859295 46 H 6.421434 7.399893 7.262390 6.094725 4.867653 47 H 6.813354 7.961424 8.092925 7.109068 5.797999 48 H 7.821822 8.914321 8.894390 7.769398 6.492932 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387732 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454289 6.250321 7.045521 7.114161 33 H 3.003864 3.439699 3.809148 3.825690 3.427342 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272083 8.294963 9.591131 10.017109 9.193434 37 H 8.274182 9.081192 10.453950 11.100073 10.457249 38 H 9.982912 10.554121 11.939688 12.772546 12.313110 39 H 8.090867 8.121487 9.406825 10.543278 10.526756 40 H 5.850870 6.085912 7.431104 8.438493 8.276073 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887285 4.937917 4.012281 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330278 3.687992 4.792462 5.498562 5.264547 47 H 4.011964 4.752239 5.686138 6.010540 5.442428 48 H 2.666319 3.208605 3.972330 4.292070 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904154 4.871771 0.000000 35 H 2.818477 7.099682 4.746423 3.496034 0.000000 36 H 7.823070 8.658716 8.503209 5.196766 5.216679 37 H 9.077281 8.223453 9.177950 5.574827 6.812905 38 H 10.968056 8.931138 10.784785 6.955787 8.937269 39 H 9.386347 7.220385 9.367216 4.969277 8.062790 40 H 7.080883 6.347573 7.469285 2.716901 5.603330 41 H 3.370826 5.078892 4.003751 3.170887 4.529641 42 H 3.392104 7.810197 4.588067 6.932725 6.068788 43 H 2.137154 7.923255 3.976931 6.554193 4.568838 44 H 2.783448 5.160957 2.709671 3.634151 2.581676 45 H 4.090473 4.596336 3.803750 2.544766 3.047867 46 H 4.263415 7.280268 6.127759 2.638608 3.063296 47 H 4.439472 8.510897 6.752210 3.891699 2.521595 48 H 3.086872 7.768240 5.615350 3.736401 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326235 0.000000 38 H 4.728686 2.465036 0.000000 39 H 6.301523 4.961917 4.303815 0.000000 40 H 4.753777 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743725 10.009873 7.271386 5.399468 42 H 11.085384 12.184632 13.843457 11.519438 9.460369 43 H 9.704468 11.105279 13.066691 11.492348 9.196614 44 H 5.979368 7.016409 8.971330 8.255847 6.075057 45 H 4.761645 5.419037 7.242114 6.629191 4.570190 46 H 5.819861 6.867586 8.431894 6.314265 3.972021 47 H 5.435416 7.015238 8.902929 7.514390 5.115300 48 H 6.733468 8.114481 9.912038 8.024190 5.638499 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463849 6.099972 4.760915 4.392316 47 H 4.919927 6.935396 6.024053 4.927445 4.838893 48 H 3.562831 5.198338 4.597859 4.426217 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694684295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150915063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000015 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3419 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3086 752. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000059 -0.000003307 -0.000002310 2 9 -0.000000295 -0.000001563 -0.000001053 3 9 0.000002522 0.000003100 0.000001497 4 8 0.000000672 0.000000904 0.000000355 5 7 -0.000002162 0.000000805 0.000000857 6 7 -0.000002189 0.000001588 0.000001843 7 7 -0.000003002 0.000002336 0.000002351 8 7 0.000000399 -0.000001091 -0.000000745 9 7 -0.000000303 0.000001636 0.000001186 10 6 -0.000002887 0.000002216 0.000002400 11 6 -0.000002231 0.000001486 0.000001595 12 6 -0.000001623 -0.000000710 0.000000015 13 6 0.000000531 0.000000214 -0.000000150 14 6 0.000000651 -0.000001721 -0.000000944 15 6 0.000002606 -0.000000893 -0.000001283 16 6 0.000000048 -0.000001420 -0.000001462 17 6 -0.000000579 -0.000002748 -0.000001888 18 6 -0.000000039 -0.000001682 -0.000000990 19 6 -0.000000204 0.000001141 0.000000891 20 6 -0.000000023 -0.000000978 -0.000000638 21 6 -0.000001018 -0.000001352 -0.000000839 22 6 -0.000000887 -0.000000810 -0.000000278 23 6 -0.000000294 0.000000433 0.000000269 24 6 0.000000548 0.000000943 0.000000527 25 6 0.000000557 0.000000241 0.000000100 26 6 0.000000686 0.000000285 -0.000000007 27 6 0.000001428 0.000001551 0.000000683 28 6 0.000001806 0.000001874 0.000001108 29 6 0.000001518 0.000001241 0.000000396 30 6 0.000000715 0.000000051 -0.000000120 31 6 0.000000278 -0.000000382 -0.000000145 32 1 -0.000003191 0.000003165 0.000002978 33 1 -0.000002232 0.000000907 0.000001220 34 1 0.000000545 0.000000529 0.000000230 35 1 0.000000490 -0.000001957 -0.000001544 36 1 -0.000000913 -0.000003550 -0.000002208 37 1 -0.000001689 -0.000002252 -0.000001188 38 1 -0.000001686 -0.000001117 -0.000000344 39 1 0.000001214 0.000001815 0.000000992 40 1 0.000001289 0.000000624 0.000000145 41 1 0.000001640 0.000002152 0.000001068 42 1 0.000001769 0.000001595 0.000000646 43 1 0.000000423 -0.000000547 -0.000000546 44 1 -0.000001887 -0.000000988 -0.000000238 45 1 -0.000001780 -0.000000675 -0.000000003 46 1 0.000002926 -0.000000315 -0.000000999 47 1 0.000002997 -0.000001928 -0.000002115 48 1 0.000002916 -0.000000845 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000058 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 102 DE= 1.05D-11 DEPred=-2.09D-11 R=-5.01D-01 Trust test=-5.01D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00266 0.00322 0.00351 0.00406 0.00851 Eigenvalues --- 0.01025 0.01167 0.01458 0.01618 0.01652 Eigenvalues --- 0.01816 0.01890 0.02038 0.02066 0.02125 Eigenvalues --- 0.02126 0.02149 0.02171 0.02180 0.02192 Eigenvalues --- 0.02194 0.02199 0.02216 0.02218 0.02223 Eigenvalues --- 0.02239 0.02242 0.02285 0.02319 0.02486 Eigenvalues --- 0.02503 0.02538 0.02964 0.03344 0.04366 Eigenvalues --- 0.04599 0.04935 0.04983 0.05449 0.05534 Eigenvalues --- 0.05650 0.05876 0.06023 0.06249 0.07163 Eigenvalues --- 0.07473 0.08279 0.08748 0.09327 0.12591 Eigenvalues --- 0.14838 0.15228 0.15898 0.15920 0.15988 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16023 Eigenvalues --- 0.16057 0.16068 0.16214 0.16745 0.18489 Eigenvalues --- 0.19239 0.19909 0.21776 0.22026 0.22113 Eigenvalues --- 0.22895 0.22997 0.23343 0.23565 0.23944 Eigenvalues --- 0.24419 0.24663 0.24912 0.24983 0.25010 Eigenvalues --- 0.25075 0.25689 0.25914 0.26092 0.26748 Eigenvalues --- 0.27270 0.28308 0.29207 0.30678 0.30842 Eigenvalues --- 0.31196 0.33122 0.33841 0.34431 0.34501 Eigenvalues --- 0.34628 0.34648 0.34741 0.35025 0.35316 Eigenvalues --- 0.35374 0.35390 0.35442 0.35476 0.35511 Eigenvalues --- 0.35669 0.36011 0.36024 0.36241 0.36887 Eigenvalues --- 0.40637 0.41350 0.41388 0.42578 0.42849 Eigenvalues --- 0.43186 0.44175 0.45419 0.46341 0.46524 Eigenvalues --- 0.46639 0.47004 0.47109 0.47442 0.47781 Eigenvalues --- 0.48015 0.48258 0.49132 0.50280 0.50994 Eigenvalues --- 0.52208 0.52826 0.54196 0.56052 0.59019 Eigenvalues --- 0.65589 0.67723 1.26712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.05973674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65846702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56461 -0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90090 A26 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15168 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D11 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0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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=-1.984663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974800 6.693973 2 9 0 -2.038126 10.787586 2.824716 3 9 0 2.440943 9.512461 0.035166 4 8 0 1.047968 8.396774 4.481102 5 7 0 1.087943 11.138990 5.108310 6 7 0 2.083357 10.848644 5.971077 7 7 0 2.747605 12.428232 4.491604 8 7 0 -0.526356 7.362085 6.472247 9 7 0 3.815191 4.285605 11.925226 10 6 0 3.051653 11.648980 5.561534 11 6 0 1.503440 12.072353 4.231497 12 6 0 -0.148080 10.400038 5.135558 13 6 0 -0.088706 9.166193 4.191895 14 6 0 -1.387571 8.313194 4.362777 15 6 0 -1.368397 7.090117 3.438880 16 6 0 -1.515883 7.867164 5.790906 17 6 0 -2.201035 7.295017 8.054205 18 6 0 -0.886082 7.039123 7.760470 19 6 0 3.019298 4.756715 11.220316 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087273 6.431127 10.051186 22 6 0 0.859986 5.870688 10.893295 23 6 0 2.038728 5.334185 10.354918 24 6 0 2.256663 5.367984 8.970766 25 6 0 1.300293 5.927589 8.137029 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189589 9.340263 2.017448 28 6 0 1.330596 9.824670 0.724674 29 6 0 0.366470 10.621247 0.122430 30 6 0 -0.777357 10.936644 0.850033 31 6 0 -0.915588 10.450051 2.140770 32 1 0 4.011454 11.675343 6.058969 33 1 0 0.873583 12.455469 3.441214 34 1 0 0.878917 7.970454 5.343521 35 1 0 -2.246652 8.942982 4.115818 36 1 0 -2.738712 7.101031 8.971624 37 1 0 -0.983907 6.867242 10.480749 38 1 0 0.701030 5.852571 11.966629 39 1 0 3.171250 4.953699 8.558863 40 1 0 1.460914 5.950231 7.064510 41 1 0 1.965240 8.729726 2.462910 42 1 0 0.512650 10.983696 -0.889367 43 1 0 -1.563615 11.555342 0.430267 44 1 0 -0.969565 11.061134 4.855777 45 1 0 -0.295172 10.072933 6.166294 46 1 0 -0.483385 6.483234 3.642202 47 1 0 -2.259507 6.476101 3.593538 48 1 0 -1.340538 7.402890 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733003 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404228 3.887235 5.496635 2.813314 0.000000 6 N 5.880668 5.185551 6.094940 3.050200 1.348895 7 N 7.594302 5.326674 5.334379 4.375103 2.190194 8 N 2.554237 5.227236 7.407091 2.741119 4.327967 9 N 9.347170 12.623643 13.060709 8.942830 10.043760 10 C 7.166388 5.842775 5.956377 3.969752 2.078860 11 C 6.565015 4.021486 5.004114 3.712093 1.346330 12 C 4.052351 3.010392 5.788336 2.423202 1.440328 13 C 4.016546 2.880683 4.878260 1.402738 2.473105 14 C 2.852418 2.985209 5.901185 2.439844 3.830028 15 C 3.745351 3.807494 5.653679 2.938094 5.021352 16 C 1.737269 4.195222 7.175794 2.927355 4.236826 17 C 1.715935 6.290639 9.527329 4.953479 5.854212 18 C 2.542637 6.303955 8.767372 4.042031 5.266843 19 C 8.187102 11.508043 12.167958 7.909056 9.045451 20 C 3.981205 7.579402 9.442988 4.702160 5.955627 21 C 4.702655 8.660626 10.779942 6.014846 6.926553 22 C 6.077075 9.883163 11.561181 6.894393 7.827709 23 C 6.762002 10.152057 11.140783 6.697967 7.882046 24 C 6.290517 9.251553 9.851680 5.549017 7.041945 25 C 4.973160 7.936327 8.932669 4.418862 6.031329 26 C 5.250952 2.377754 3.626516 2.353828 2.971199 27 C 6.422944 3.628301 2.350528 2.641935 3.577594 28 C 7.600967 4.084810 1.343788 4.028588 4.582858 29 C 7.841914 3.621063 2.353818 4.940723 5.064345 30 C 6.917145 2.347579 3.612445 4.792433 4.653301 31 C 5.584531 1.357131 4.071725 3.680850 3.646240 32 H 7.950019 6.917075 6.590202 4.692646 3.120632 33 H 6.755083 3.411738 4.766453 4.193422 2.135012 34 H 4.103578 4.773861 5.744244 0.976776 3.184122 35 H 2.854104 2.261192 6.240959 3.359508 4.114245 36 H 2.453040 7.201805 10.606795 6.015204 6.773005 37 H 4.428905 8.665756 11.306502 6.516421 7.169623 38 H 6.780368 10.743926 12.600869 7.913687 8.667899 39 H 7.116238 9.698056 9.693765 5.743799 7.382704 40 H 4.909275 7.322509 7.941134 3.581912 5.557791 41 H 6.564033 4.515820 2.594784 2.241729 3.684067 42 H 8.880974 4.509914 2.595691 5.985038 6.027206 43 H 7.355696 2.558905 4.512865 5.762481 5.393348 44 H 4.124463 2.311247 6.104772 3.362980 2.074409 45 H 3.460566 3.835983 6.737298 2.730092 2.041768 46 H 4.225130 4.648973 5.544242 2.590451 5.127827 47 H 3.521554 4.385088 6.631419 3.926340 5.936539 48 H 4.645038 3.482843 4.929882 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348828 0.000000 9 N 9.029099 11.077042 7.618973 0.000000 10 C 1.321310 1.358097 5.657652 9.762114 0.000000 11 C 2.204519 1.319944 5.597111 11.187989 2.084516 12 C 2.424593 3.593499 3.340507 9.959588 3.461156 13 C 3.273223 4.333057 2.940468 9.943086 4.231076 14 C 4.589388 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822401 3.159796 10.332132 6.695202 16 C 4.677202 6.377214 1.303263 8.881318 5.934402 17 C 5.943374 7.970637 2.304699 7.761207 7.263686 18 C 5.150917 7.275414 1.375945 6.857771 6.449175 19 C 8.095807 10.207916 6.473313 1.162879 8.917745 20 C 5.511323 7.742275 2.454619 5.390908 6.720179 21 C 6.393229 8.655100 3.724014 4.831616 7.565436 22 C 7.106681 9.356609 4.867430 3.508648 8.162092 23 C 7.044807 9.230734 5.076137 2.592529 7.992445 24 C 6.250264 8.375620 4.238423 3.511323 7.190673 25 C 5.433352 7.592245 2.857608 4.834383 6.514196 26 C 3.988641 4.244573 4.400542 11.270059 4.569798 27 C 4.324953 4.252577 5.167484 11.428360 4.621472 28 C 5.398140 4.793351 6.522821 12.739970 5.448427 29 C 6.099680 5.293835 7.193014 13.832572 6.152260 30 C 5.866559 5.283108 6.667065 13.710861 6.112853 31 C 4.880963 4.781067 5.333735 12.494649 5.373831 32 H 2.099694 2.149602 6.274290 9.437146 1.081367 33 H 3.231972 2.148492 6.090120 12.139942 3.144864 34 H 3.182527 4.908109 1.902348 8.094360 4.277834 35 H 5.081586 6.101703 3.318345 10.928127 6.122463 36 H 6.804428 8.862805 3.348067 7.720364 8.114240 37 H 6.752541 8.984356 4.064764 5.637615 7.959237 38 H 7.925795 10.163847 5.828666 3.486415 8.952600 39 H 6.529206 8.520019 4.881248 3.491906 7.336558 40 H 5.057418 7.088012 2.508655 5.651563 6.104517 41 H 4.100122 4.290296 4.914599 10.616401 4.393610 42 H 7.039251 6.003046 8.269762 14.831892 6.964428 43 H 6.670863 5.986903 7.427304 14.625824 6.902128 44 H 3.257204 3.977302 4.061081 10.898569 4.124785 45 H 2.509430 4.196488 2.737837 9.140763 3.748453 46 H 5.573925 6.819368 2.963677 9.587274 6.547157 47 H 6.605475 7.829786 3.475018 10.541218 7.670731 48 H 6.033848 6.809996 4.161057 11.277621 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532929 0.000000 16 C 5.406633 2.952256 2.506221 1.501652 2.481447 17 C 7.152563 4.730146 4.783374 3.914722 4.694305 18 C 6.595215 4.327881 4.230243 3.663203 4.348720 19 C 10.230346 8.882773 8.860129 8.893530 9.232951 20 C 7.284063 5.294501 5.230215 4.917837 5.467511 21 C 8.259696 6.318176 6.466211 6.131145 6.767432 22 C 9.124375 7.394778 7.527890 7.325640 7.875341 23 C 9.120620 7.595177 7.562613 7.517963 7.907173 24 C 8.244791 6.768543 6.539477 6.571778 6.834367 25 C 7.283719 5.577581 5.289798 5.211593 5.526842 26 C 3.187780 2.501882 1.520215 2.534913 3.003670 27 C 3.530556 3.554587 2.528351 3.632794 3.691465 28 C 4.168904 4.687583 3.803897 4.786313 4.704174 29 C 4.503648 5.044319 4.345678 5.136567 5.145627 30 C 4.233930 4.364592 3.844057 4.426536 4.674101 31 C 3.585345 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156851 6.582597 7.538697 33 H 1.080761 2.852962 3.508399 4.808383 5.814936 34 H 4.295602 2.645911 1.921543 2.493250 3.074584 35 H 4.885645 2.750798 2.170792 1.093454 2.159325 36 H 8.073332 5.684209 5.842366 4.953422 5.699925 37 H 8.504894 6.461449 6.755460 6.299468 7.055879 38 H 9.958003 8.250090 8.488243 8.260477 8.862085 39 H 8.496053 7.238755 6.887876 7.048134 7.168466 40 H 6.745972 5.109843 4.582101 4.582228 4.738093 41 H 3.809765 3.794616 2.720035 3.876125 3.841090 42 H 5.328235 6.089084 5.429933 6.190916 6.118171 43 H 4.911565 5.047597 4.693957 5.099721 5.387773 44 H 2.743727 1.090946 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217204 6.712437 27 C 4.871200 7.219543 6.525791 10.442678 7.322247 28 C 6.131964 8.520187 7.885135 11.776858 8.707319 29 C 6.577222 8.976021 8.528784 12.829393 9.503758 30 C 5.863391 8.196853 7.934521 12.654994 9.048681 31 C 4.511669 6.824612 6.573912 11.416460 7.715001 32 H 6.717555 7.858959 6.955250 8.688573 7.011038 33 H 5.681826 7.573852 7.147670 11.152997 7.986326 34 H 2.438419 4.158140 3.134364 7.031790 3.726184 35 H 2.120690 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249186 9.674090 6.856976 42 H 7.645506 10.047782 9.609151 13.845686 10.576903 43 H 6.507026 8.756775 8.636386 13.551738 9.826342 44 H 3.372592 5.092161 4.961933 9.806329 6.069308 45 H 2.548816 3.861778 3.477725 8.049287 4.410260 46 H 2.756492 4.803654 4.175082 8.525108 5.056942 47 H 2.704896 4.535592 4.423417 9.433442 5.598567 48 H 3.435119 5.728405 5.400110 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973707 9.007535 8.961580 7.862381 6.660566 27 C 8.639120 9.535578 9.288870 8.078755 7.007701 28 C 10.025483 10.920453 10.649296 9.419007 8.374435 29 C 10.786250 11.782313 11.638440 10.462440 9.334680 30 C 10.268257 11.367141 11.386866 10.303473 9.083368 31 C 8.911371 10.036430 10.117920 9.085121 7.830576 32 H 7.761390 8.185138 7.909305 7.165238 6.686210 33 H 8.994869 9.944498 9.993475 9.095125 8.052700 34 H 5.046302 5.933748 5.780068 4.672039 3.486337 35 H 6.797126 8.063770 8.385361 7.525356 6.151712 36 H 2.940128 4.261125 5.278179 5.287459 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970345 8.591793 7.330650 6.363156 42 H 11.865138 12.848915 12.675955 11.480419 10.375954 43 H 10.999966 12.151711 12.254729 11.216865 9.963321 44 H 7.014819 8.169432 8.490485 7.730048 6.501704 45 H 5.329011 6.429447 6.741468 6.042638 4.859339 46 H 6.421425 7.399879 7.262364 6.094690 4.867620 47 H 6.813358 7.961420 8.092902 7.109030 5.797962 48 H 7.821815 8.914310 8.894370 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454302 6.250336 7.045533 7.114169 33 H 3.003857 3.439692 3.809141 3.825686 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098642 36 H 7.272074 8.294955 9.591125 10.017101 9.193426 37 H 8.274147 9.081155 10.453914 11.100038 10.457217 38 H 9.982888 10.554094 11.939660 12.772520 12.313088 39 H 8.090898 8.121517 9.406854 10.543306 10.526784 40 H 5.850906 6.085948 7.431136 8.438523 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959729 4.887289 4.937921 4.012284 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330280 3.687992 4.792462 5.498564 5.264550 47 H 4.011964 4.752236 5.686135 6.010539 5.442428 48 H 2.666319 3.208601 3.972326 4.292069 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904168 4.871772 0.000000 35 H 2.818475 7.099685 4.746422 3.496033 0.000000 36 H 7.823061 8.658674 8.503183 5.196756 5.216682 37 H 9.077249 8.223358 9.177887 5.574792 6.812897 38 H 10.968035 8.931072 10.784746 6.955763 8.937266 39 H 9.386376 7.220521 9.367292 4.969309 8.062797 40 H 7.080915 6.347699 7.469361 2.716952 5.603337 41 H 3.370825 5.078906 4.003743 3.170885 4.529638 42 H 3.392104 7.810210 4.588063 6.932725 6.068784 43 H 2.137154 7.923262 3.976930 6.554193 4.568835 44 H 2.783451 5.160957 2.709678 3.634155 2.581678 45 H 4.090474 4.596332 3.803752 2.544770 3.047870 46 H 4.263418 7.280271 6.127753 2.638594 3.063296 47 H 4.439474 8.510900 6.752207 3.891688 2.521595 48 H 3.086876 7.768244 5.615346 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480206 0.000000 41 H 8.194095 8.743687 10.009842 7.271416 5.399506 42 H 11.085378 12.184598 13.843431 11.519466 9.460398 43 H 9.704459 11.105248 13.066671 11.492377 9.196642 44 H 5.979340 7.016356 8.971301 8.255905 6.075118 45 H 4.761613 5.418979 7.242083 6.629255 4.570262 46 H 5.819873 6.867584 8.431884 6.314222 3.971975 47 H 5.435438 7.015257 8.902934 7.514339 5.115244 48 H 6.733480 8.114480 9.912031 8.024159 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933771 4.492469 0.000000 45 H 4.541886 7.159918 6.058754 1.774487 0.000000 46 H 3.526078 6.463851 6.099976 4.760915 4.392312 47 H 4.919923 6.935395 6.024055 4.927446 4.838893 48 H 3.562825 5.198337 4.597863 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695854812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152085434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3037 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000279 -0.000003209 -0.000002077 2 9 -0.000000218 -0.000001579 -0.000001076 3 9 0.000002629 0.000003056 0.000001456 4 8 0.000000882 0.000000778 0.000000263 5 7 -0.000002100 0.000000966 0.000000991 6 7 -0.000002345 0.000001430 0.000001571 7 7 -0.000002805 0.000002548 0.000002440 8 7 0.000000359 -0.000000971 -0.000000790 9 7 -0.000000339 0.000001715 0.000001148 10 6 -0.000002866 0.000002254 0.000002403 11 6 -0.000002409 0.000001077 0.000001579 12 6 -0.000001516 -0.000000544 0.000000105 13 6 0.000000281 0.000000176 -0.000000201 14 6 0.000000644 -0.000001628 -0.000001083 15 6 0.000002579 -0.000000922 -0.000001274 16 6 0.000000527 -0.000001742 -0.000001310 17 6 -0.000000688 -0.000002824 -0.000002015 18 6 -0.000000083 -0.000001590 -0.000001009 19 6 -0.000000113 0.000001004 0.000000989 20 6 -0.000000138 -0.000000919 -0.000000589 21 6 -0.000001029 -0.000001410 -0.000000741 22 6 -0.000000997 -0.000000771 -0.000000280 23 6 -0.000000312 0.000000466 0.000000308 24 6 0.000000727 0.000000889 0.000000589 25 6 0.000000548 0.000000339 -0.000000026 26 6 0.000000533 0.000000382 0.000000176 27 6 0.000001590 0.000001526 0.000000631 28 6 0.000001651 0.000002002 0.000001039 29 6 0.000001469 0.000001234 0.000000462 30 6 0.000000783 0.000000016 -0.000000129 31 6 0.000000144 -0.000000252 -0.000000257 32 1 -0.000003155 0.000003165 0.000002993 33 1 -0.000002271 0.000000937 0.000001188 34 1 0.000000563 0.000000498 0.000000338 35 1 0.000000467 -0.000001932 -0.000001515 36 1 -0.000000948 -0.000003520 -0.000002269 37 1 -0.000001654 -0.000002343 -0.000001183 38 1 -0.000001706 -0.000001138 -0.000000378 39 1 0.000001246 0.000001838 0.000000944 40 1 0.000001330 0.000000631 0.000000103 41 1 0.000001705 0.000002083 0.000001066 42 1 0.000001758 0.000001580 0.000000685 43 1 0.000000478 -0.000000579 -0.000000525 44 1 -0.000001914 -0.000000989 -0.000000302 45 1 -0.000001840 -0.000000671 -0.000000002 46 1 0.000002947 -0.000000335 -0.000000982 47 1 0.000002981 -0.000001908 -0.000002105 48 1 0.000002905 -0.000000813 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000053 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 103 DE= 9.09D-13 DEPred=-1.98D-11 R=-4.58D-02 Trust test=-4.58D-02 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00263 0.00325 0.00360 0.00401 0.00859 Eigenvalues --- 0.01019 0.01157 0.01451 0.01640 0.01653 Eigenvalues --- 0.01820 0.01891 0.02045 0.02066 0.02125 Eigenvalues --- 0.02126 0.02147 0.02171 0.02182 0.02189 Eigenvalues --- 0.02193 0.02199 0.02217 0.02219 0.02223 Eigenvalues --- 0.02238 0.02242 0.02280 0.02320 0.02484 Eigenvalues --- 0.02498 0.02539 0.02986 0.03339 0.04321 Eigenvalues --- 0.04635 0.04920 0.04973 0.05454 0.05535 Eigenvalues --- 0.05645 0.05893 0.06009 0.06235 0.07053 Eigenvalues --- 0.07461 0.08282 0.08781 0.09333 0.12605 Eigenvalues --- 0.14843 0.15350 0.15899 0.15921 0.15988 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16024 Eigenvalues --- 0.16052 0.16070 0.16231 0.16790 0.18491 Eigenvalues --- 0.19235 0.19953 0.21763 0.22028 0.22144 Eigenvalues --- 0.22800 0.22991 0.23322 0.23565 0.23931 Eigenvalues --- 0.24555 0.24677 0.24912 0.24992 0.25005 Eigenvalues --- 0.25077 0.25682 0.25912 0.26097 0.26807 Eigenvalues --- 0.27418 0.28469 0.29220 0.30688 0.30850 Eigenvalues --- 0.31203 0.33162 0.33877 0.34432 0.34501 Eigenvalues --- 0.34636 0.34667 0.34761 0.35022 0.35313 Eigenvalues --- 0.35373 0.35390 0.35442 0.35478 0.35520 Eigenvalues --- 0.35668 0.36020 0.36038 0.36260 0.36920 Eigenvalues --- 0.40764 0.41364 0.41545 0.42589 0.42873 Eigenvalues --- 0.43174 0.44196 0.45419 0.46333 0.46523 Eigenvalues --- 0.46726 0.47004 0.47112 0.47437 0.47768 Eigenvalues --- 0.47993 0.48298 0.49057 0.50223 0.51006 Eigenvalues --- 0.52291 0.52818 0.54147 0.56069 0.59037 Eigenvalues --- 0.65600 0.67746 1.26755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.88488007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63450222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -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 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.161107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974781 6.693968 2 9 0 -2.038123 10.787594 2.824722 3 9 0 2.440934 9.512458 0.035160 4 8 0 1.047964 8.396763 4.481095 5 7 0 1.087957 11.138979 5.108306 6 7 0 2.083376 10.848620 5.971064 7 7 0 2.747623 12.428213 4.491596 8 7 0 -0.526358 7.362091 6.472251 9 7 0 3.815200 4.285639 11.925238 10 6 0 3.051674 11.648953 5.561518 11 6 0 1.503454 12.072343 4.231495 12 6 0 -0.148070 10.400034 5.135558 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387576 8.313198 4.362780 15 6 0 -1.368414 7.090125 3.438879 16 6 0 -1.515886 7.867165 5.790908 17 6 0 -2.201045 7.294997 8.054200 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019304 4.756741 11.220326 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087296 6.431091 10.051185 22 6 0 0.859966 5.870660 10.893296 23 6 0 2.038731 5.334202 10.354926 24 6 0 2.256685 5.368036 8.970777 25 6 0 1.300312 5.927633 8.137038 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017444 28 6 0 1.330590 9.824670 0.724671 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777357 10.936652 0.850038 31 6 0 -0.915588 10.450056 2.140773 32 1 0 4.011479 11.675307 6.058946 33 1 0 0.873594 12.455469 3.441220 34 1 0 0.878916 7.970451 5.343518 35 1 0 -2.246654 8.942993 4.115826 36 1 0 -2.738725 7.101002 8.971615 37 1 0 -0.983949 6.867171 10.480745 38 1 0 0.700994 5.852515 11.966628 39 1 0 3.171289 4.953784 8.558879 40 1 0 1.460948 5.950300 7.064522 41 1 0 1.965233 8.729718 2.462902 42 1 0 0.512645 10.983705 -0.889365 43 1 0 -1.563614 11.555356 0.430275 44 1 0 -0.969551 11.061136 4.855778 45 1 0 -0.295162 10.072930 6.166295 46 1 0 -0.483405 6.483235 3.642194 47 1 0 -2.259528 6.476114 3.593539 48 1 0 -1.340559 7.402900 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878594 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240705 4.790770 0.000000 5 N 5.404250 3.887236 5.496629 2.813315 0.000000 6 N 5.880691 5.185552 6.094927 3.050195 1.348895 7 N 7.594324 5.326675 5.334370 4.375105 2.190194 8 N 2.554237 5.227234 7.407094 2.741120 4.327960 9 N 9.347172 12.623637 13.060712 8.942830 10.043738 10 C 7.166410 5.842776 5.956362 3.969749 2.078860 11 C 6.565035 4.021487 5.004109 3.712096 1.346330 12 C 4.052372 3.010393 5.788333 2.423203 1.440328 13 C 4.016555 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439844 3.830028 15 C 3.745338 3.807490 5.653683 2.938095 5.021351 16 C 1.737269 4.195223 7.175796 2.927356 4.236828 17 C 1.715935 6.290645 9.527334 4.953486 5.854231 18 C 2.542637 6.303957 8.767377 4.042036 5.266848 19 C 8.187104 11.508037 12.167962 7.909057 9.045432 20 C 3.981206 7.579402 9.442993 4.702164 5.955624 21 C 4.702655 8.660635 10.779960 6.014864 6.926578 22 C 6.077075 9.883169 11.561197 6.894408 7.827724 23 C 6.762003 10.152053 11.140788 6.697969 7.882031 24 C 6.290519 9.251540 9.851672 5.549004 7.041902 25 C 4.973162 7.936314 8.932661 4.418847 6.031288 26 C 5.250958 2.377754 3.626516 2.353828 2.971197 27 C 6.422949 3.628301 2.350528 2.641935 3.577589 28 C 7.600971 4.084809 1.343788 4.028588 4.582852 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917151 2.347579 3.612445 4.792433 4.653298 31 C 5.584538 1.357130 4.071725 3.680850 3.646239 32 H 7.950042 6.917075 6.590184 4.692642 3.120632 33 H 6.755101 3.411741 4.766456 4.193428 2.135012 34 H 4.103585 4.773861 5.744245 0.976776 3.184115 35 H 2.854103 2.261192 6.240963 3.359508 4.114244 36 H 2.453039 7.201812 10.606801 6.015212 6.773028 37 H 4.428904 8.665777 11.306530 6.516450 7.169675 38 H 6.780367 10.743938 12.600893 7.913708 8.667930 39 H 7.116241 9.698034 9.693746 5.743773 7.382639 40 H 4.909279 7.322487 7.941113 3.581875 5.557723 41 H 6.564037 4.515821 2.594784 2.241728 3.684062 42 H 8.880979 4.509914 2.595691 5.985037 6.027201 43 H 7.355703 2.558905 4.512865 5.762481 5.393346 44 H 4.124487 2.311247 6.104767 3.362981 2.074409 45 H 3.460590 3.835983 6.737296 2.730095 2.041769 46 H 4.225118 4.648970 5.544245 2.590451 5.127828 47 H 3.521533 4.385084 6.631424 3.926341 5.936538 48 H 4.645026 3.482837 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348822 0.000000 9 N 9.029071 11.077016 7.618973 0.000000 10 C 1.321310 1.358097 5.657644 9.762084 0.000000 11 C 2.204519 1.319944 5.597106 11.187967 2.084516 12 C 2.424593 3.593499 3.340501 9.959573 3.461156 13 C 3.273220 4.333058 2.940466 9.943083 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159806 10.332149 6.695199 16 C 4.677203 6.377217 1.303263 8.881318 5.934404 17 C 5.943396 7.970657 2.304699 7.761210 7.263708 18 C 5.150922 7.275420 1.375945 6.857772 6.449181 19 C 8.095783 10.207894 6.473313 1.162879 8.917720 20 C 5.511320 7.742274 2.454619 5.390909 6.720176 21 C 6.393260 8.655130 3.724017 4.831616 7.565469 22 C 7.106700 9.356629 4.867432 3.508648 8.162114 23 C 7.044789 9.230718 5.076138 2.592529 7.992427 24 C 6.250210 8.375571 4.238422 3.511323 7.190617 25 C 5.433300 7.592201 2.857606 4.834383 6.514144 26 C 3.988635 4.244572 4.400542 11.270057 4.569793 27 C 4.324942 4.252572 5.167486 11.428361 4.621462 28 C 5.398129 4.793344 6.522824 12.739971 5.448415 29 C 6.099671 5.293829 7.193016 13.832571 6.152250 30 C 5.866554 5.283104 6.667066 13.710858 6.112847 31 C 4.880960 4.781066 5.333735 12.494645 5.373828 32 H 2.099694 2.149602 6.274282 9.437112 1.081367 33 H 3.231972 2.148492 6.090116 12.139923 3.144864 34 H 3.182514 4.908104 1.902351 8.094359 4.277824 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804456 8.862831 3.348067 7.720369 8.114268 37 H 6.752603 8.984416 4.064771 5.637614 7.959302 38 H 7.925833 10.163887 5.828669 3.486415 8.952643 39 H 6.529122 8.519940 4.881245 3.491907 7.336468 40 H 5.057332 7.087936 2.508650 5.651563 6.104430 41 H 4.100110 4.290292 4.914602 10.616404 4.393599 42 H 7.039242 6.003038 8.269764 14.831891 6.964418 43 H 6.670858 5.986900 7.427304 14.625820 6.902123 44 H 3.257206 3.977300 4.061076 10.898553 4.124785 45 H 2.509434 4.196489 2.737829 9.140747 3.748455 46 H 5.573921 6.819370 2.963690 9.587297 6.547155 47 H 6.605472 7.829787 3.475028 10.541239 7.670729 48 H 6.033844 6.809996 4.161065 11.277638 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152581 4.730162 4.783382 3.914721 4.694298 18 C 6.595220 4.327885 4.230247 3.663205 4.348724 19 C 10.230327 8.882759 8.860126 8.893532 9.232967 20 C 7.284061 5.294499 5.230217 4.917839 5.467519 21 C 8.259721 6.318195 6.466225 6.131150 6.767435 22 C 9.124392 7.394789 7.527901 7.325645 7.875348 23 C 9.120607 7.595166 7.562611 7.517966 7.907187 24 C 8.244749 6.768512 6.539463 6.571778 6.834386 25 C 7.283680 5.577550 5.289782 5.211592 5.526861 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632796 3.691468 28 C 4.168901 4.687580 3.803897 4.786315 4.704177 29 C 4.503645 5.044316 4.345678 5.136569 5.145629 30 C 4.233928 4.364590 3.844057 4.426538 4.674101 31 C 3.585345 3.091977 2.557174 3.118694 3.630326 32 H 3.128483 4.447563 5.156848 6.582595 7.538694 33 H 1.080761 2.852962 3.508403 4.808386 5.814940 34 H 4.295598 2.645907 1.921543 2.493253 3.074593 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073355 5.684228 5.842374 4.953421 5.699916 37 H 8.504947 6.461489 6.755487 6.299477 7.055878 38 H 9.958035 8.250112 8.488260 8.260483 8.862089 39 H 8.495987 7.238709 6.887851 7.048132 7.168491 40 H 6.745906 5.109792 4.582071 4.582225 4.738120 41 H 3.809765 3.794614 2.720035 3.876127 3.841094 42 H 5.328231 6.089081 5.429933 6.190919 6.118173 43 H 4.911564 5.047596 4.693957 5.099723 5.387772 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093166 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217203 6.712440 27 C 4.871202 7.219548 6.525796 10.442680 7.322251 28 C 6.131966 8.520192 7.885140 11.776860 8.707323 29 C 6.577224 8.976026 8.528788 12.829393 9.503761 30 C 5.863393 8.196858 7.934524 12.654992 9.048683 31 C 4.511670 6.824618 6.573915 11.416457 7.715002 32 H 6.717556 7.858982 6.955256 8.688544 7.011036 33 H 5.681830 7.573867 7.147675 11.152981 7.986325 34 H 2.438423 4.158148 3.134371 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214265 6.611140 2.940846 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596060 2.151553 41 H 4.892629 7.118912 6.249191 9.674094 6.856982 42 H 7.645509 10.047787 9.609155 13.845686 10.576907 43 H 6.507029 8.756781 8.636389 13.551734 9.826343 44 H 3.372596 5.092178 4.961938 9.806316 6.069307 45 H 2.548820 3.861798 3.477730 8.049273 4.410258 46 H 2.756492 4.803648 4.175088 8.525130 5.056955 47 H 2.704895 4.535580 4.423419 9.433461 5.598576 48 H 3.435119 5.728399 5.400114 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007546 8.961579 7.862369 6.660553 27 C 8.639136 9.535592 9.288872 8.078744 7.007690 28 C 10.025500 10.920468 10.649299 9.418997 8.374426 29 C 10.786265 11.782326 11.638441 10.462430 9.334670 30 C 10.268270 11.367151 11.386865 10.303461 9.083356 31 C 8.911384 10.036439 10.117918 9.085109 7.830563 32 H 7.761425 8.185163 7.909284 7.165174 6.686154 33 H 8.994892 9.944512 9.993463 9.095089 8.052667 34 H 5.046318 5.933761 5.780068 4.672026 3.486322 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287467 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190153 8.970361 8.591797 7.330641 6.363146 42 H 11.865153 12.848928 12.675957 11.480410 10.375945 43 H 10.999978 12.151720 12.254727 11.216853 9.963310 44 H 7.014837 8.169442 8.490474 7.730020 6.501677 45 H 5.329031 6.429458 6.741456 6.042605 4.859307 46 H 6.421432 7.399890 7.262384 6.094716 4.867645 47 H 6.813356 7.961424 8.092919 7.109059 5.797989 48 H 7.821820 8.914318 8.894385 7.769392 6.492926 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454290 6.250321 7.045521 7.114162 33 H 3.003862 3.439697 3.809145 3.825688 3.427341 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759085 4.045833 5.007391 5.058869 4.098644 36 H 7.272081 8.294961 9.591130 10.017107 9.193432 37 H 8.274173 9.081183 10.453941 11.100064 10.457241 38 H 9.982906 10.554114 11.939681 12.772539 12.313104 39 H 8.090875 8.121495 9.406833 10.543286 10.526763 40 H 5.850880 6.085923 7.431113 8.438502 8.276082 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687993 4.792464 5.498564 5.264549 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904156 4.871771 0.000000 35 H 2.818477 7.099682 4.746423 3.496034 0.000000 36 H 7.823068 8.658705 8.503202 5.196765 5.216679 37 H 9.077272 8.223429 9.177934 5.574818 6.812904 38 H 10.968051 8.931120 10.784775 6.955781 8.937268 39 H 9.386355 7.220418 9.367236 4.969285 8.062792 40 H 7.080892 6.347605 7.469305 2.716915 5.603332 41 H 3.370826 5.078893 4.003748 3.170886 4.529641 42 H 3.392104 7.810197 4.588064 6.932725 6.068787 43 H 2.137154 7.923257 3.976930 6.554193 4.568837 44 H 2.783448 5.160957 2.709672 3.634151 2.581676 45 H 4.090473 4.596335 3.803750 2.544767 3.047868 46 H 4.263416 7.280267 6.127758 2.638605 3.063296 47 H 4.439473 8.510897 6.752210 3.891697 2.521595 48 H 3.086874 7.768240 5.615350 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743716 10.009865 7.271395 5.399479 42 H 11.085383 12.184623 13.843450 11.519446 9.460378 43 H 9.704465 11.105271 13.066686 11.492356 9.196622 44 H 5.979360 7.016396 8.971323 8.255862 6.075073 45 H 4.761636 5.419023 7.242105 6.629208 4.570209 46 H 5.819865 6.867586 8.431892 6.314254 3.972010 47 H 5.435423 7.015244 8.902931 7.514377 5.115286 48 H 6.733471 8.114481 9.912037 8.024182 5.638491 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933765 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463851 6.099974 4.760915 4.392315 47 H 4.919927 6.935398 6.024055 4.927446 4.838894 48 H 3.562831 5.198340 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695237365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151468088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000011 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1351 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2497 510. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000214 -0.000003285 -0.000002259 2 9 -0.000000394 -0.000001516 -0.000000977 3 9 0.000002485 0.000003104 0.000001544 4 8 0.000000651 0.000000879 0.000000429 5 7 -0.000002098 0.000000693 0.000000976 6 7 -0.000002328 0.000001543 0.000001711 7 7 -0.000002902 0.000002330 0.000002298 8 7 0.000000414 -0.000001065 -0.000000703 9 7 -0.000000252 0.000001615 0.000001242 10 6 -0.000002865 0.000002304 0.000002466 11 6 -0.000002406 0.000001454 0.000001568 12 6 -0.000001528 -0.000000475 0.000000081 13 6 0.000000363 0.000000017 -0.000000095 14 6 0.000000858 -0.000001424 -0.000001072 15 6 0.000002572 -0.000001026 -0.000001365 16 6 0.000000219 -0.000001587 -0.000001365 17 6 -0.000000432 -0.000002812 -0.000001849 18 6 -0.000000142 -0.000001630 -0.000001078 19 6 -0.000000274 0.000001152 0.000000810 20 6 -0.000000121 -0.000000927 -0.000000654 21 6 -0.000000991 -0.000001382 -0.000000779 22 6 -0.000000966 -0.000000769 -0.000000272 23 6 -0.000000248 0.000000425 0.000000330 24 6 0.000000547 0.000000945 0.000000484 25 6 0.000000612 0.000000232 0.000000078 26 6 0.000000719 0.000000298 0.000000038 27 6 0.000001412 0.000001540 0.000000707 28 6 0.000001812 0.000001921 0.000000958 29 6 0.000001496 0.000001223 0.000000469 30 6 0.000000740 0.000000047 -0.000000165 31 6 0.000000378 -0.000000396 -0.000000314 32 1 -0.000003173 0.000003151 0.000002996 33 1 -0.000002222 0.000000922 0.000001223 34 1 0.000000555 0.000000530 0.000000179 35 1 0.000000459 -0.000001978 -0.000001535 36 1 -0.000000910 -0.000003530 -0.000002241 37 1 -0.000001679 -0.000002269 -0.000001196 38 1 -0.000001685 -0.000001124 -0.000000368 39 1 0.000001225 0.000001822 0.000000987 40 1 0.000001279 0.000000636 0.000000150 41 1 0.000001663 0.000002143 0.000001068 42 1 0.000001776 0.000001583 0.000000662 43 1 0.000000428 -0.000000555 -0.000000519 44 1 -0.000001874 -0.000001017 -0.000000231 45 1 -0.000001797 -0.000000703 -0.000000053 46 1 0.000002939 -0.000000311 -0.000000977 47 1 0.000002984 -0.000001911 -0.000002087 48 1 0.000002918 -0.000000817 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001490 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 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 104 DE= -1.82D-11 DEPred=-1.16D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00267 0.00321 0.00348 0.00405 0.00852 Eigenvalues --- 0.01025 0.01169 0.01457 0.01620 0.01652 Eigenvalues --- 0.01816 0.01890 0.02040 0.02066 0.02125 Eigenvalues --- 0.02128 0.02150 0.02171 0.02181 0.02192 Eigenvalues --- 0.02194 0.02199 0.02216 0.02219 0.02223 Eigenvalues --- 0.02239 0.02242 0.02285 0.02318 0.02486 Eigenvalues --- 0.02506 0.02545 0.02976 0.03346 0.04361 Eigenvalues --- 0.04607 0.04934 0.04982 0.05452 0.05535 Eigenvalues --- 0.05649 0.05885 0.06028 0.06248 0.07144 Eigenvalues --- 0.07466 0.08282 0.08753 0.09331 0.12600 Eigenvalues --- 0.14852 0.15255 0.15900 0.15921 0.15988 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16024 Eigenvalues --- 0.16055 0.16069 0.16215 0.16774 0.18507 Eigenvalues --- 0.19253 0.19909 0.21785 0.22025 0.22125 Eigenvalues --- 0.22884 0.22993 0.23338 0.23565 0.23934 Eigenvalues --- 0.24444 0.24673 0.24913 0.24986 0.25009 Eigenvalues --- 0.25076 0.25694 0.25916 0.26095 0.26798 Eigenvalues --- 0.27314 0.28434 0.29200 0.30660 0.30858 Eigenvalues --- 0.31195 0.33147 0.33876 0.34432 0.34501 Eigenvalues --- 0.34633 0.34664 0.34761 0.35023 0.35316 Eigenvalues --- 0.35374 0.35390 0.35442 0.35478 0.35518 Eigenvalues --- 0.35669 0.36019 0.36029 0.36258 0.36906 Eigenvalues --- 0.40692 0.41372 0.41388 0.42582 0.42870 Eigenvalues --- 0.43171 0.44208 0.45419 0.46394 0.46518 Eigenvalues --- 0.46664 0.47009 0.47109 0.47445 0.47770 Eigenvalues --- 0.47994 0.48252 0.49090 0.50256 0.51007 Eigenvalues --- 0.52194 0.52824 0.54205 0.56049 0.59042 Eigenvalues --- 0.65620 0.67736 1.26727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.40343238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66637498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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=-9.633060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974800 6.693974 2 9 0 -2.038127 10.787586 2.824715 3 9 0 2.440943 9.512462 0.035166 4 8 0 1.047968 8.396774 4.481102 5 7 0 1.087943 11.138990 5.108310 6 7 0 2.083357 10.848643 5.971077 7 7 0 2.747606 12.428231 4.491604 8 7 0 -0.526356 7.362085 6.472247 9 7 0 3.815191 4.285606 11.925226 10 6 0 3.051654 11.648979 5.561533 11 6 0 1.503440 12.072352 4.231497 12 6 0 -0.148080 10.400038 5.135558 13 6 0 -0.088707 9.166193 4.191895 14 6 0 -1.387571 8.313194 4.362778 15 6 0 -1.368397 7.090117 3.438880 16 6 0 -1.515883 7.867164 5.790907 17 6 0 -2.201035 7.295017 8.054205 18 6 0 -0.886082 7.039123 7.760470 19 6 0 3.019298 4.756716 11.220316 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087274 6.431125 10.051186 22 6 0 0.859985 5.870687 10.893295 23 6 0 2.038728 5.334186 10.354919 24 6 0 2.256664 5.367986 8.970766 25 6 0 1.300294 5.927591 8.137029 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189589 9.340263 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366470 10.621247 0.122430 30 6 0 -0.777357 10.936644 0.850033 31 6 0 -0.915588 10.450051 2.140769 32 1 0 4.011455 11.675341 6.058968 33 1 0 0.873584 12.455469 3.441214 34 1 0 0.878917 7.970455 5.343521 35 1 0 -2.246652 8.942982 4.115818 36 1 0 -2.738712 7.101031 8.971625 37 1 0 -0.983909 6.867239 10.480749 38 1 0 0.701029 5.852569 11.966629 39 1 0 3.171251 4.953701 8.558864 40 1 0 1.460914 5.950233 7.064510 41 1 0 1.965240 8.729727 2.462910 42 1 0 0.512650 10.983697 -0.889367 43 1 0 -1.563615 11.555342 0.430266 44 1 0 -0.969564 11.061135 4.855776 45 1 0 -0.295173 10.072933 6.166294 46 1 0 -0.483386 6.483234 3.642202 47 1 0 -2.259508 6.476102 3.593538 48 1 0 -1.340539 7.402890 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404228 3.887236 5.496634 2.813314 0.000000 6 N 5.880668 5.185552 6.094938 3.050200 1.348895 7 N 7.594302 5.326675 5.334377 4.375103 2.190194 8 N 2.554237 5.227236 7.407091 2.741120 4.327967 9 N 9.347171 12.623644 13.060709 8.942830 10.043759 10 C 7.166387 5.842776 5.956375 3.969751 2.078860 11 C 6.565015 4.021487 5.004112 3.712093 1.346330 12 C 4.052352 3.010393 5.788335 2.423202 1.440328 13 C 4.016546 2.880683 4.878260 1.402738 2.473105 14 C 2.852418 2.985209 5.901185 2.439844 3.830028 15 C 3.745351 3.807493 5.653680 2.938094 5.021351 16 C 1.737269 4.195222 7.175794 2.927355 4.236826 17 C 1.715935 6.290639 9.527330 4.953479 5.854212 18 C 2.542637 6.303955 8.767372 4.042031 5.266843 19 C 8.187102 11.508043 12.167958 7.909057 9.045451 20 C 3.981205 7.579403 9.442988 4.702160 5.955627 21 C 4.702655 8.660627 10.779943 6.014847 6.926554 22 C 6.077075 9.883164 11.561181 6.894394 7.827709 23 C 6.762002 10.152058 11.140783 6.697968 7.882045 24 C 6.290517 9.251553 9.851679 5.549017 7.041943 25 C 4.973160 7.936327 8.932669 4.418862 6.031328 26 C 5.250952 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641935 3.577593 28 C 7.600967 4.084810 1.343788 4.028588 4.582857 29 C 7.841915 3.621063 2.353818 4.940723 5.064344 30 C 6.917146 2.347579 3.612445 4.792433 4.653301 31 C 5.584531 1.357131 4.071725 3.680850 3.646241 32 H 7.950019 6.917076 6.590200 4.692646 3.120632 33 H 6.755083 3.411740 4.766453 4.193422 2.135012 34 H 4.103578 4.773861 5.744244 0.976776 3.184122 35 H 2.854103 2.261193 6.240960 3.359508 4.114245 36 H 2.453040 7.201805 10.606796 6.015204 6.773005 37 H 4.428905 8.665757 11.306503 6.516422 7.169625 38 H 6.780368 10.743927 12.600870 7.913688 8.667900 39 H 7.116238 9.698056 9.693764 5.743798 7.382702 40 H 4.909275 7.322509 7.941134 3.581911 5.557789 41 H 6.564033 4.515820 2.594784 2.241729 3.684066 42 H 8.880975 4.509914 2.595691 5.985038 6.027205 43 H 7.355697 2.558905 4.512865 5.762481 5.393348 44 H 4.124464 2.311247 6.104771 3.362980 2.074409 45 H 3.460566 3.835983 6.737298 2.730093 2.041768 46 H 4.225130 4.648973 5.544243 2.590451 5.127827 47 H 3.521554 4.385088 6.631420 3.926340 5.936539 48 H 4.645038 3.482842 4.929884 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383818 6.348827 0.000000 9 N 9.029098 11.077040 7.618972 0.000000 10 C 1.321310 1.358097 5.657651 9.762112 0.000000 11 C 2.204519 1.319944 5.597111 11.187988 2.084516 12 C 2.424593 3.593499 3.340508 9.959588 3.461156 13 C 3.273223 4.333057 2.940468 9.943086 4.231075 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822401 3.159797 10.332132 6.695201 16 C 4.677201 6.377213 1.303263 8.881317 5.934402 17 C 5.943374 7.970637 2.304699 7.761207 7.263686 18 C 5.150916 7.275414 1.375945 6.857771 6.449174 19 C 8.095806 10.207915 6.473312 1.162879 8.917744 20 C 5.511323 7.742275 2.454619 5.390908 6.720178 21 C 6.393230 8.655101 3.724014 4.831616 7.565437 22 C 7.106681 9.356609 4.867430 3.508648 8.162092 23 C 7.044806 9.230733 5.076137 2.592529 7.992444 24 C 6.250262 8.375618 4.238423 3.511323 7.190671 25 C 5.433350 7.592243 2.857608 4.834383 6.514194 26 C 3.988641 4.244573 4.400542 11.270059 4.569798 27 C 4.324952 4.252576 5.167484 11.428360 4.621471 28 C 5.398139 4.793350 6.522822 12.739970 5.448426 29 C 6.099679 5.293834 7.193015 13.832572 6.152259 30 C 5.866559 5.283108 6.667066 13.710861 6.112853 31 C 4.880964 4.781068 5.333736 12.494649 5.373831 32 H 2.099694 2.149602 6.274290 9.437144 1.081367 33 H 3.231973 2.148492 6.090120 12.139942 3.144864 34 H 3.182526 4.908108 1.902349 8.094360 4.277833 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804428 8.862806 3.348067 7.720365 8.114240 37 H 6.752543 8.984358 4.064765 5.637615 7.959239 38 H 7.925796 10.163848 5.828666 3.486415 8.952601 39 H 6.529203 8.520016 4.881248 3.491906 7.336554 40 H 5.057415 7.088009 2.508654 5.651563 6.104514 41 H 4.100121 4.290294 4.914599 10.616401 4.393608 42 H 7.039250 6.003045 8.269763 14.831892 6.964428 43 H 6.670863 5.986904 7.427304 14.625824 6.902128 44 H 3.257204 3.977301 4.061082 10.898569 4.124785 45 H 2.509431 4.196488 2.737837 9.140763 3.748453 46 H 5.573924 6.819368 2.963678 9.587275 6.547157 47 H 6.605474 7.829786 3.475018 10.541218 7.670730 48 H 6.033848 6.809996 4.161057 11.277621 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152563 4.730146 4.783375 3.914722 4.694305 18 C 6.595215 4.327882 4.230244 3.663204 4.348720 19 C 10.230345 8.882773 8.860129 8.893530 9.232951 20 C 7.284063 5.294501 5.230216 4.917837 5.467511 21 C 8.259697 6.318177 6.466211 6.131145 6.767432 22 C 9.124376 7.394779 7.527891 7.325640 7.875341 23 C 9.120620 7.595177 7.562613 7.517963 7.907173 24 C 8.244789 6.768542 6.539477 6.571778 6.834367 25 C 7.283718 5.577580 5.289797 5.211593 5.526843 26 C 3.187780 2.501882 1.520215 2.534913 3.003670 27 C 3.530556 3.554587 2.528351 3.632795 3.691466 28 C 4.168903 4.687582 3.803897 4.786313 4.704175 29 C 4.503648 5.044318 4.345678 5.136567 5.145628 30 C 4.233930 4.364591 3.844057 4.426537 4.674101 31 C 3.585346 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156851 6.582597 7.538697 33 H 1.080761 2.852962 3.508399 4.808383 5.814937 34 H 4.295601 2.645911 1.921543 2.493250 3.074584 35 H 4.885645 2.750798 2.170792 1.093454 2.159325 36 H 8.073333 5.684209 5.842366 4.953422 5.699925 37 H 8.504896 6.461451 6.755462 6.299468 7.055879 38 H 9.958004 8.250091 8.488244 8.260477 8.862085 39 H 8.496051 7.238754 6.887875 7.048134 7.168467 40 H 6.745970 5.109842 4.582100 4.582228 4.738094 41 H 3.809765 3.794616 2.720035 3.876125 3.841091 42 H 5.328234 6.089084 5.429933 6.190917 6.118172 43 H 4.911566 5.047597 4.693957 5.099722 5.387773 44 H 2.743727 1.090947 2.192591 2.822934 4.235049 45 H 3.313023 1.091353 2.182443 2.746395 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217205 6.712438 27 C 4.871200 7.219543 6.525792 10.442678 7.322247 28 C 6.131965 8.520188 7.885136 11.776858 8.707319 29 C 6.577223 8.976021 8.528784 12.829393 9.503758 30 C 5.863391 8.196853 7.934521 12.654994 9.048682 31 C 4.511669 6.824612 6.573913 11.416460 7.715001 32 H 6.717554 7.858959 6.955249 8.688571 7.011038 33 H 5.681826 7.573852 7.147671 11.152996 7.986326 34 H 2.438420 4.158140 3.134365 7.031791 3.726184 35 H 2.120690 4.269516 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674090 6.856976 42 H 7.645507 10.047782 9.609152 13.845686 10.576904 43 H 6.507027 8.756776 8.636386 13.551738 9.826342 44 H 3.372592 5.092162 4.961934 9.806330 6.069309 45 H 2.548816 3.861779 3.477725 8.049288 4.410261 46 H 2.756492 4.803654 4.175082 8.525109 5.056943 47 H 2.704896 4.535592 4.423417 9.433442 5.598567 48 H 3.435119 5.728405 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007535 8.961580 7.862380 6.660565 27 C 8.639121 9.535578 9.288870 8.078754 7.007700 28 C 10.025484 10.920454 10.649297 9.419006 8.374435 29 C 10.786251 11.782314 11.638440 10.462440 9.334680 30 C 10.268258 11.367142 11.386866 10.303473 9.083367 31 C 8.911372 10.036430 10.117920 9.085121 7.830576 32 H 7.761390 8.185138 7.909304 7.165235 6.686207 33 H 8.994870 9.944498 9.993475 9.095124 8.052699 34 H 5.046303 5.933749 5.780068 4.672038 3.486337 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970345 8.591793 7.330650 6.363156 42 H 11.865139 12.848916 12.675955 11.480419 10.375954 43 H 10.999967 12.151712 12.254729 11.216865 9.963321 44 H 7.014821 8.169433 8.490485 7.730048 6.501704 45 H 5.329012 6.429448 6.741468 6.042637 4.859339 46 H 6.421425 7.399879 7.262365 6.094691 4.867621 47 H 6.813358 7.961420 8.092903 7.109031 5.797963 48 H 7.821815 8.914310 8.894370 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454301 6.250334 7.045532 7.114169 33 H 3.003858 3.439692 3.809141 3.825685 3.427340 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272074 8.294955 9.591125 10.017102 9.193427 37 H 8.274149 9.081157 10.453915 11.100040 10.457218 38 H 9.982889 10.554094 11.939661 12.772521 12.313089 39 H 8.090897 8.121516 9.406853 10.543306 10.526784 40 H 5.850905 6.085948 7.431136 8.438523 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937920 4.012283 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011964 4.752237 5.686136 6.010540 5.442429 48 H 2.666319 3.208602 3.972327 4.292070 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904166 4.871771 0.000000 35 H 2.818475 7.099685 4.746423 3.496033 0.000000 36 H 7.823062 8.658674 8.503184 5.196756 5.216681 37 H 9.077250 8.223360 9.177889 5.574793 6.812898 38 H 10.968036 8.931073 10.784747 6.955764 8.937266 39 H 9.386376 7.220517 9.367291 4.969309 8.062797 40 H 7.080914 6.347695 7.469359 2.716951 5.603337 41 H 3.370825 5.078905 4.003742 3.170885 4.529639 42 H 3.392104 7.810209 4.588063 6.932725 6.068784 43 H 2.137154 7.923262 3.976930 6.554193 4.568835 44 H 2.783451 5.160957 2.709677 3.634155 2.581678 45 H 4.090474 4.596332 3.803752 2.544771 3.047870 46 H 4.263418 7.280270 6.127754 2.638595 3.063296 47 H 4.439474 8.510900 6.752208 3.891689 2.521595 48 H 3.086876 7.768244 5.615347 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743689 10.009843 7.271416 5.399505 42 H 11.085378 12.184599 13.843432 11.519465 9.460398 43 H 9.704460 11.105250 13.066672 11.492376 9.196642 44 H 5.979341 7.016359 8.971303 8.255904 6.075117 45 H 4.761614 5.418981 7.242084 6.629255 4.570261 46 H 5.819873 6.867584 8.431884 6.314223 3.971976 47 H 5.435438 7.015256 8.902934 7.514340 5.115245 48 H 6.733480 8.114480 9.912031 8.024159 5.638469 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933770 4.492468 0.000000 45 H 4.541886 7.159917 6.058753 1.774487 0.000000 46 H 3.526079 6.463851 6.099976 4.760915 4.392312 47 H 4.919924 6.935396 6.024055 4.927446 4.838893 48 H 3.562826 5.198338 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695778650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152009286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000010 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000278 -0.000003229 -0.000002083 2 9 -0.000000228 -0.000001580 -0.000001050 3 9 0.000002606 0.000003058 0.000001478 4 8 0.000000855 0.000000791 0.000000298 5 7 -0.000002081 0.000000925 0.000001048 6 7 -0.000002411 0.000001448 0.000001516 7 7 -0.000002799 0.000002580 0.000002442 8 7 0.000000415 -0.000000972 -0.000000814 9 7 -0.000000319 0.000001697 0.000001172 10 6 -0.000002832 0.000002241 0.000002410 11 6 -0.000002447 0.000001040 0.000001565 12 6 -0.000001496 -0.000000455 0.000000119 13 6 0.000000271 0.000000110 -0.000000145 14 6 0.000000715 -0.000001539 -0.000001128 15 6 0.000002580 -0.000000961 -0.000001303 16 6 0.000000464 -0.000001731 -0.000001304 17 6 -0.000000683 -0.000002823 -0.000001998 18 6 -0.000000147 -0.000001573 -0.000001039 19 6 -0.000000360 0.000001154 0.000000752 20 6 -0.000000157 -0.000000917 -0.000000547 21 6 -0.000000982 -0.000001443 -0.000000632 22 6 -0.000000848 -0.000000844 -0.000000361 23 6 -0.000000241 0.000000429 0.000000405 24 6 0.000000706 0.000000877 0.000000782 25 6 0.000000655 0.000000280 -0.000000027 26 6 0.000000533 0.000000386 0.000000157 27 6 0.000001586 0.000001511 0.000000639 28 6 0.000001674 0.000002010 0.000000975 29 6 0.000001451 0.000001230 0.000000485 30 6 0.000000796 0.000000008 -0.000000131 31 6 0.000000149 -0.000000243 -0.000000302 32 1 -0.000003152 0.000003163 0.000002992 33 1 -0.000002258 0.000000944 0.000001193 34 1 0.000000565 0.000000498 0.000000314 35 1 0.000000458 -0.000001935 -0.000001520 36 1 -0.000000939 -0.000003524 -0.000002266 37 1 -0.000001669 -0.000002340 -0.000001204 38 1 -0.000001722 -0.000001136 -0.000000432 39 1 0.000001215 0.000001872 0.000000939 40 1 0.000001318 0.000000655 0.000000081 41 1 0.000001708 0.000002083 0.000001074 42 1 0.000001766 0.000001578 0.000000686 43 1 0.000000477 -0.000000579 -0.000000512 44 1 -0.000001903 -0.000001013 -0.000000293 45 1 -0.000001842 -0.000000690 -0.000000023 46 1 0.000002950 -0.000000331 -0.000000975 47 1 0.000002972 -0.000001906 -0.000002093 48 1 0.000002907 -0.000000805 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000060 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 105 DE= -4.55D-13 DEPred=-9.63D-12 R= 4.72D-02 Trust test= 4.72D-02 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00264 0.00327 0.00380 0.00403 0.00862 Eigenvalues --- 0.01016 0.01152 0.01451 0.01646 0.01655 Eigenvalues --- 0.01821 0.01891 0.02044 0.02066 0.02125 Eigenvalues --- 0.02128 0.02146 0.02170 0.02183 0.02189 Eigenvalues --- 0.02193 0.02199 0.02217 0.02219 0.02223 Eigenvalues --- 0.02238 0.02242 0.02280 0.02323 0.02485 Eigenvalues --- 0.02500 0.02546 0.02997 0.03337 0.04311 Eigenvalues --- 0.04641 0.04915 0.04970 0.05456 0.05535 Eigenvalues --- 0.05644 0.05891 0.05995 0.06242 0.07031 Eigenvalues --- 0.07454 0.08282 0.08802 0.09313 0.12602 Eigenvalues --- 0.14857 0.15364 0.15898 0.15920 0.15987 Eigenvalues --- 0.16002 0.16004 0.16007 0.16012 0.16027 Eigenvalues --- 0.16047 0.16067 0.16235 0.16810 0.18483 Eigenvalues --- 0.19234 0.19983 0.21733 0.22029 0.22134 Eigenvalues --- 0.22783 0.22991 0.23327 0.23565 0.23935 Eigenvalues --- 0.24582 0.24680 0.24913 0.24996 0.25002 Eigenvalues --- 0.25084 0.25687 0.25912 0.26105 0.26812 Eigenvalues --- 0.27406 0.28666 0.29224 0.30645 0.30866 Eigenvalues --- 0.31186 0.33150 0.33849 0.34434 0.34500 Eigenvalues --- 0.34626 0.34680 0.34774 0.35021 0.35314 Eigenvalues --- 0.35372 0.35390 0.35442 0.35480 0.35525 Eigenvalues --- 0.35668 0.36023 0.36046 0.36243 0.36932 Eigenvalues --- 0.40672 0.41333 0.41466 0.42620 0.42915 Eigenvalues --- 0.43291 0.44187 0.45418 0.46454 0.46516 Eigenvalues --- 0.46779 0.47013 0.47141 0.47438 0.47767 Eigenvalues --- 0.47994 0.48261 0.49050 0.50188 0.51002 Eigenvalues --- 0.52295 0.52823 0.54156 0.56069 0.59041 Eigenvalues --- 0.65616 0.67728 1.26763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-5.54592189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63788780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15168 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00000 -0.00000 -3.04850 D13 0.09834 0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 0.00000 0.00000 0.00001 0.00001 -1.57562 D15 2.56755 0.00000 0.00000 0.00001 0.00001 2.56756 D16 0.51697 0.00000 0.00000 0.00001 0.00001 0.51698 D17 1.45052 -0.00000 0.00000 0.00001 0.00001 1.45053 D18 -0.68949 0.00000 0.00000 0.00001 0.00001 -0.68948 D19 -2.74007 -0.00000 0.00000 0.00001 0.00001 -2.74006 D20 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D25 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D28 0.01449 0.00000 0.00000 -0.00000 -0.00000 0.01449 D29 -3.13913 0.00000 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0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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=-1.847791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996093 7.974775 6.693967 2 9 0 -2.038121 10.787599 2.824725 3 9 0 2.440930 9.512453 0.035157 4 8 0 1.047963 8.396761 4.481094 5 7 0 1.087962 11.138976 5.108306 6 7 0 2.083381 10.848615 5.971061 7 7 0 2.747629 12.428209 4.491594 8 7 0 -0.526358 7.362094 6.472253 9 7 0 3.815201 4.285647 11.925241 10 6 0 3.051680 11.648947 5.561515 11 6 0 1.503458 12.072341 4.231495 12 6 0 -0.148067 10.400034 5.135559 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387577 8.313200 4.362781 15 6 0 -1.368419 7.090127 3.438878 16 6 0 -1.515887 7.867165 5.790909 17 6 0 -2.201047 7.294990 8.054198 18 6 0 -0.886088 7.039117 7.760470 19 6 0 3.019305 4.756747 11.220328 20 6 0 0.115065 6.461041 8.663562 21 6 0 -0.087303 6.431081 10.051185 22 6 0 0.859960 5.870652 10.893296 23 6 0 2.038732 5.334206 10.354927 24 6 0 2.256692 5.368051 8.970780 25 6 0 1.300318 5.927646 8.137041 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189582 9.340257 2.017443 28 6 0 1.330587 9.824668 0.724669 29 6 0 0.366464 10.621252 0.122431 30 6 0 -0.777358 10.936654 0.850039 31 6 0 -0.915588 10.450058 2.140774 32 1 0 4.011486 11.675299 6.058942 33 1 0 0.873598 12.455469 3.441221 34 1 0 0.878916 7.970450 5.343518 35 1 0 -2.246655 8.942997 4.115829 36 1 0 -2.738729 7.100992 8.971612 37 1 0 -0.983961 6.867149 10.480744 38 1 0 0.700983 5.852498 11.966627 39 1 0 3.171301 4.953810 8.558883 40 1 0 1.460959 5.950322 7.064526 41 1 0 1.965231 8.729714 2.462899 42 1 0 0.512643 10.983704 -0.889365 43 1 0 -1.563613 11.555359 0.430277 44 1 0 -0.969547 11.061138 4.855780 45 1 0 -0.295159 10.072930 6.166295 46 1 0 -0.483411 6.483236 3.642192 47 1 0 -2.259534 6.476118 3.593539 48 1 0 -1.340565 7.402904 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878598 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629175 4.240705 4.790771 0.000000 5 N 5.404257 3.887236 5.496630 2.813315 0.000000 6 N 5.880698 5.185551 6.094926 3.050194 1.348895 7 N 7.594331 5.326674 5.334372 4.375106 2.190194 8 N 2.554237 5.227233 7.407094 2.741119 4.327958 9 N 9.347172 12.623635 13.060713 8.942829 10.043733 10 C 7.166418 5.842775 5.956362 3.969749 2.078860 11 C 6.565042 4.021486 5.004112 3.712097 1.346330 12 C 4.052379 3.010393 5.788333 2.423203 1.440328 13 C 4.016557 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830027 15 C 3.745334 3.807490 5.653682 2.938095 5.021351 16 C 1.737269 4.195224 7.175796 2.927355 4.236829 17 C 1.715935 6.290647 9.527335 4.953487 5.854237 18 C 2.542637 6.303957 8.767378 4.042037 5.266849 19 C 8.187103 11.508036 12.167962 7.909056 9.045428 20 C 3.981206 7.579402 9.442994 4.702164 5.955624 21 C 4.702655 8.660639 10.779964 6.014868 6.926585 22 C 6.077075 9.883171 11.561201 6.894411 7.827729 23 C 6.762004 10.152052 11.140789 6.697968 7.882028 24 C 6.290520 9.251536 9.851669 5.548999 7.041890 25 C 4.973163 7.936310 8.932657 4.418841 6.031277 26 C 5.250960 2.377754 3.626516 2.353828 2.971197 27 C 6.422951 3.628301 2.350528 2.641935 3.577590 28 C 7.600972 4.084809 1.343788 4.028588 4.582853 29 C 7.841921 3.621063 2.353818 4.940723 5.064341 30 C 6.917153 2.347579 3.612445 4.792433 4.653298 31 C 5.584540 1.357130 4.071725 3.680850 3.646239 32 H 7.950050 6.917074 6.590184 4.692641 3.120632 33 H 6.755108 3.411739 4.766460 4.193429 2.135012 34 H 4.103587 4.773861 5.744245 0.976776 3.184114 35 H 2.854103 2.261193 6.240963 3.359508 4.114244 36 H 2.453038 7.201815 10.606801 6.015214 6.773036 37 H 4.428904 8.665784 11.306538 6.516458 7.169691 38 H 6.780367 10.743942 12.600899 7.913714 8.667940 39 H 7.116241 9.698028 9.693739 5.743765 7.382620 40 H 4.909280 7.322480 7.941105 3.581864 5.557702 41 H 6.564039 4.515821 2.594784 2.241729 3.684063 42 H 8.880980 4.509914 2.595691 5.985037 6.027201 43 H 7.355705 2.558905 4.512865 5.762481 5.393346 44 H 4.124495 2.311246 6.104767 3.362981 2.074408 45 H 3.460597 3.835982 6.737297 2.730095 2.041769 46 H 4.225114 4.648969 5.544243 2.590452 5.127828 47 H 3.521525 4.385084 6.631424 3.926341 5.936538 48 H 4.645022 3.482836 4.929888 3.325336 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383807 6.348820 0.000000 9 N 9.029065 11.077010 7.618973 0.000000 10 C 1.321310 1.358097 5.657642 9.762078 0.000000 11 C 2.204519 1.319944 5.597104 11.187962 2.084516 12 C 2.424593 3.593499 3.340499 9.959569 3.461156 13 C 3.273219 4.333058 2.940465 9.943081 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696763 6.822402 3.159809 10.332153 6.695199 16 C 4.677203 6.377217 1.303263 8.881318 5.934405 17 C 5.943403 7.970663 2.304699 7.761209 7.263714 18 C 5.150924 7.275422 1.375945 6.857772 6.449183 19 C 8.095778 10.207889 6.473313 1.162879 8.917715 20 C 5.511319 7.742273 2.454619 5.390909 6.720176 21 C 6.393269 8.655139 3.724018 4.831616 7.565479 22 C 7.106707 9.356636 4.867433 3.508647 8.162121 23 C 7.044784 9.230714 5.076138 2.592529 7.992422 24 C 6.250195 8.375557 4.238421 3.511323 7.190601 25 C 5.433286 7.592187 2.857605 4.834383 6.514130 26 C 3.988634 4.244572 4.400542 11.270056 4.569793 27 C 4.324941 4.252573 5.167486 11.428361 4.621461 28 C 5.398129 4.793345 6.522824 12.739971 5.448416 29 C 6.099670 5.293829 7.193016 13.832571 6.152250 30 C 5.866553 5.283104 6.667066 13.710857 6.112847 31 C 4.880959 4.781066 5.333735 12.494644 5.373827 32 H 2.099694 2.149602 6.274280 9.437105 1.081367 33 H 3.231972 2.148492 6.090115 12.139918 3.144864 34 H 3.182512 4.908103 1.902350 8.094358 4.277822 35 H 5.081582 6.101702 3.318344 10.928125 6.122461 36 H 6.804464 8.862839 3.348067 7.720369 8.114277 37 H 6.752622 8.984434 4.064772 5.637613 7.959321 38 H 7.925845 10.163899 5.828670 3.486415 8.952656 39 H 6.529098 8.519917 4.881244 3.491907 7.336442 40 H 5.057307 7.087913 2.508648 5.651562 6.104405 41 H 4.100110 4.290293 4.914602 10.616404 4.393599 42 H 7.039241 6.003039 8.269764 14.831891 6.964418 43 H 6.670858 5.986900 7.427304 14.625818 6.902123 44 H 3.257206 3.977299 4.061074 10.898549 4.124785 45 H 2.509434 4.196489 2.737827 9.140742 3.748456 46 H 5.573921 6.819370 2.963693 9.587302 6.547155 47 H 6.605471 7.829787 3.475031 10.541244 7.670728 48 H 6.033843 6.809996 4.161068 11.277643 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532929 0.000000 16 C 5.406637 2.952260 2.506223 1.501652 2.481447 17 C 7.152587 4.730167 4.783384 3.914721 4.694296 18 C 6.595222 4.327887 4.230248 3.663205 4.348724 19 C 10.230322 8.882756 8.860125 8.893533 9.232970 20 C 7.284060 5.294498 5.230217 4.917840 5.467522 21 C 8.259729 6.318201 6.466229 6.131152 6.767436 22 C 9.124398 7.394793 7.527904 7.325646 7.875350 23 C 9.120603 7.595163 7.562611 7.517966 7.907191 24 C 8.244737 6.768504 6.539458 6.571778 6.834392 25 C 7.283669 5.577541 5.289777 5.211592 5.526866 26 C 3.187781 2.501881 1.520215 2.534913 3.003670 27 C 3.530556 3.554585 2.528351 3.632796 3.691468 28 C 4.168902 4.687580 3.803897 4.786315 4.704176 29 C 4.503646 5.044317 4.345678 5.136568 5.145628 30 C 4.233929 4.364590 3.844057 4.426537 4.674100 31 C 3.585345 3.091977 2.557174 3.118693 3.630326 32 H 3.128483 4.447562 5.156848 6.582594 7.538694 33 H 1.080761 2.852961 3.508404 4.808385 5.814940 34 H 4.295597 2.645906 1.921542 2.493253 3.074595 35 H 4.885644 2.750796 2.170792 1.093454 2.159325 36 H 8.073362 5.684234 5.842376 4.953421 5.699913 37 H 8.504962 6.461502 6.755495 6.299480 7.055877 38 H 9.958046 8.250119 8.488265 8.260485 8.862090 39 H 8.495968 7.238695 6.887844 7.048131 7.168498 40 H 6.745886 5.109776 4.582061 4.582224 4.738127 41 H 3.809766 3.794615 2.720036 3.876126 3.841094 42 H 5.328232 6.089082 5.429933 6.190918 6.118172 43 H 4.911564 5.047596 4.693957 5.099722 5.387771 44 H 2.743723 1.090946 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960959 4.205224 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717324 3.033515 2.501027 3.717701 1.402621 22 C 5.972024 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942131 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217955 5.720226 10.217202 6.712440 27 C 4.871202 7.219550 6.525797 10.442679 7.322252 28 C 6.131966 8.520193 7.885141 11.776860 8.707324 29 C 6.577224 8.976027 8.528788 12.829392 9.503761 30 C 5.863393 8.196860 7.934525 12.654991 9.048683 31 C 4.511671 6.824620 6.573916 11.416456 7.715002 32 H 6.717557 7.858989 6.955258 8.688538 7.011035 33 H 5.681830 7.573872 7.147677 11.152977 7.986324 34 H 2.438423 4.158149 3.134371 7.031789 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940846 37 H 4.824680 2.748177 2.727460 4.585512 2.162159 38 H 6.863883 5.080321 4.649582 2.670627 3.409378 39 H 6.174063 5.882003 4.631239 2.673055 3.409293 40 H 3.762711 4.024658 2.679262 4.596059 2.151553 41 H 4.892629 7.118913 6.249192 9.674094 6.856982 42 H 7.645509 10.047788 9.609156 13.845686 10.576907 43 H 6.507029 8.756782 8.636389 13.551733 9.826343 44 H 3.372597 5.092184 4.961940 9.806312 6.069306 45 H 2.548821 3.861804 3.477731 8.049269 4.410257 46 H 2.756492 4.803646 4.175089 8.525135 5.056958 47 H 2.704894 4.535575 4.423419 9.433466 5.598578 48 H 3.435119 5.728397 5.400115 10.195738 6.506969 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973725 9.007549 8.961579 7.862365 6.660549 27 C 8.639141 9.535596 9.288872 8.078741 7.007686 28 C 10.025504 10.920472 10.649300 9.418994 8.374422 29 C 10.786269 11.782329 11.638441 10.462427 9.334666 30 C 10.268274 11.367154 11.386865 10.303457 9.083353 31 C 8.911387 10.036442 10.117917 9.085105 7.830559 32 H 7.761436 8.185171 7.909280 7.165157 6.686138 33 H 8.994899 9.944517 9.993460 9.095079 8.052657 34 H 5.046322 5.933764 5.780068 4.672021 3.486316 35 H 6.797129 8.063772 8.385359 7.525352 6.151707 36 H 2.940123 4.261123 5.278184 5.287468 4.288024 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190158 8.970365 8.591797 7.330637 6.363142 42 H 11.865157 12.848931 12.675957 11.480406 10.375941 43 H 10.999981 12.151723 12.254726 11.216849 9.963306 44 H 7.014843 8.169446 8.490472 7.730012 6.501669 45 H 5.329037 6.429462 6.741453 6.042596 4.859297 46 H 6.421433 7.399893 7.262389 6.094724 4.867652 47 H 6.813354 7.961424 8.092924 7.109067 5.797997 48 H 7.821821 8.914320 8.894389 7.769397 6.492931 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454289 6.250321 7.045521 7.114161 33 H 3.003864 3.439699 3.809148 3.825690 3.427342 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272083 8.294962 9.591131 10.017108 9.193434 37 H 8.274181 9.081191 10.453949 11.100072 10.457248 38 H 9.982911 10.554120 11.939687 12.772545 12.313109 39 H 8.090868 8.121488 9.406826 10.543279 10.526757 40 H 5.850871 6.085914 7.431105 8.438494 8.276075 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330278 3.687993 4.792462 5.498562 5.264547 47 H 4.011964 4.752239 5.686138 6.010540 5.442428 48 H 2.666319 3.208605 3.972330 4.292070 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904154 4.871771 0.000000 35 H 2.818477 7.099682 4.746423 3.496034 0.000000 36 H 7.823070 8.658714 8.503208 5.196766 5.216679 37 H 9.077280 8.223449 9.177948 5.574825 6.812905 38 H 10.968055 8.931135 10.784784 6.955786 8.937269 39 H 9.386348 7.220390 9.367219 4.969278 8.062790 40 H 7.080884 6.347578 7.469288 2.716903 5.603330 41 H 3.370826 5.078892 4.003751 3.170887 4.529641 42 H 3.392104 7.810197 4.588067 6.932725 6.068787 43 H 2.137154 7.923256 3.976931 6.554193 4.568838 44 H 2.783448 5.160957 2.709671 3.634151 2.581676 45 H 4.090473 4.596336 3.803750 2.544766 3.047867 46 H 4.263416 7.280268 6.127759 2.638608 3.063296 47 H 4.439472 8.510897 6.752210 3.891699 2.521595 48 H 3.086873 7.768240 5.615350 3.736401 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326236 0.000000 38 H 4.728686 2.465036 0.000000 39 H 6.301523 4.961917 4.303815 0.000000 40 H 4.753777 4.299855 4.961625 2.480204 0.000000 41 H 8.194102 8.743724 10.009872 7.271387 5.399470 42 H 11.085384 12.184631 13.843456 11.519439 9.460371 43 H 9.704467 11.105278 13.066690 11.492349 9.196615 44 H 5.979367 7.016407 8.971329 8.255849 6.075060 45 H 4.761643 5.419036 7.242113 6.629194 4.570193 46 H 5.819862 6.867586 8.431894 6.314263 3.972019 47 H 5.435417 7.015239 8.902929 7.514388 5.115298 48 H 6.733468 8.114481 9.912038 8.024188 5.638498 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492465 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463849 6.099973 4.760915 4.392316 47 H 4.919927 6.935397 6.024053 4.927445 4.838893 48 H 3.562831 5.198339 4.597859 4.426217 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694979345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151210115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000003 -0.000014 0.000016 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1355 727. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000095 -0.000003302 -0.000002317 2 9 -0.000000342 -0.000001541 -0.000001038 3 9 0.000002505 0.000003105 0.000001510 4 8 0.000000648 0.000000905 0.000000366 5 7 -0.000002166 0.000000775 0.000000887 6 7 -0.000002196 0.000001589 0.000001806 7 7 -0.000002973 0.000002324 0.000002341 8 7 0.000000373 -0.000001086 -0.000000722 9 7 -0.000000286 0.000001626 0.000001202 10 6 -0.000002886 0.000002233 0.000002430 11 6 -0.000002267 0.000001489 0.000001584 12 6 -0.000001610 -0.000000674 0.000000033 13 6 0.000000503 0.000000182 -0.000000149 14 6 0.000000689 -0.000001670 -0.000000951 15 6 0.000002603 -0.000000918 -0.000001296 16 6 0.000000103 -0.000001460 -0.000001438 17 6 -0.000000524 -0.000002766 -0.000001871 18 6 -0.000000031 -0.000001679 -0.000001012 19 6 -0.000000111 0.000001083 0.000000973 20 6 -0.000000045 -0.000000964 -0.000000678 21 6 -0.000001052 -0.000001334 -0.000000864 22 6 -0.000000989 -0.000000762 -0.000000236 23 6 -0.000000274 0.000000424 0.000000270 24 6 0.000000536 0.000000962 0.000000396 25 6 0.000000536 0.000000255 0.000000079 26 6 0.000000729 0.000000272 0.000000005 27 6 0.000001403 0.000001557 0.000000694 28 6 0.000001811 0.000001874 0.000001092 29 6 0.000001530 0.000001232 0.000000405 30 6 0.000000712 0.000000058 -0.000000139 31 6 0.000000332 -0.000000406 -0.000000169 32 1 -0.000003189 0.000003164 0.000002979 33 1 -0.000002233 0.000000910 0.000001217 34 1 0.000000549 0.000000535 0.000000204 35 1 0.000000486 -0.000001968 -0.000001542 36 1 -0.000000916 -0.000003548 -0.000002205 37 1 -0.000001688 -0.000002254 -0.000001188 38 1 -0.000001689 -0.000001119 -0.000000316 39 1 0.000001234 0.000001806 0.000000988 40 1 0.000001283 0.000000626 0.000000166 41 1 0.000001639 0.000002156 0.000001065 42 1 0.000001769 0.000001594 0.000000647 43 1 0.000000417 -0.000000544 -0.000000545 44 1 -0.000001882 -0.000000990 -0.000000230 45 1 -0.000001779 -0.000000674 -0.000000015 46 1 0.000002923 -0.000000311 -0.000000997 47 1 0.000002997 -0.000001925 -0.000002112 48 1 0.000002916 -0.000000843 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000056 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 106 DE= -1.55D-11 DEPred=-1.85D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00268 0.00322 0.00351 0.00409 0.00851 Eigenvalues --- 0.01029 0.01168 0.01461 0.01622 0.01652 Eigenvalues --- 0.01816 0.01890 0.02038 0.02066 0.02125 Eigenvalues --- 0.02129 0.02152 0.02171 0.02180 0.02192 Eigenvalues --- 0.02194 0.02199 0.02216 0.02219 0.02223 Eigenvalues --- 0.02240 0.02242 0.02289 0.02322 0.02487 Eigenvalues --- 0.02506 0.02558 0.02982 0.03352 0.04370 Eigenvalues --- 0.04598 0.04936 0.04980 0.05450 0.05533 Eigenvalues --- 0.05649 0.05881 0.06021 0.06249 0.07169 Eigenvalues --- 0.07469 0.08284 0.08751 0.09331 0.12594 Eigenvalues --- 0.14815 0.15254 0.15901 0.15920 0.15987 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16025 Eigenvalues --- 0.16051 0.16070 0.16215 0.16783 0.18489 Eigenvalues --- 0.19263 0.19928 0.21780 0.22024 0.22114 Eigenvalues --- 0.22890 0.22998 0.23339 0.23565 0.23941 Eigenvalues --- 0.24427 0.24668 0.24917 0.24985 0.25012 Eigenvalues --- 0.25075 0.25717 0.25921 0.26111 0.26804 Eigenvalues --- 0.27276 0.28594 0.29206 0.30684 0.30858 Eigenvalues --- 0.31188 0.33112 0.33888 0.34431 0.34500 Eigenvalues --- 0.34628 0.34661 0.34770 0.35020 0.35317 Eigenvalues --- 0.35375 0.35390 0.35441 0.35479 0.35521 Eigenvalues --- 0.35669 0.36014 0.36036 0.36266 0.36909 Eigenvalues --- 0.40532 0.41278 0.41394 0.42608 0.42911 Eigenvalues --- 0.43277 0.44206 0.45421 0.46403 0.46517 Eigenvalues --- 0.46648 0.47010 0.47118 0.47444 0.47771 Eigenvalues --- 0.48007 0.48263 0.49079 0.50144 0.51003 Eigenvalues --- 0.52204 0.52828 0.54221 0.56042 0.59050 Eigenvalues --- 0.65695 0.67744 1.26727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.47279991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67721686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89682 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 0.00000 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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=-1.840081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974800 6.693973 2 9 0 -2.038126 10.787586 2.824715 3 9 0 2.440943 9.512461 0.035166 4 8 0 1.047968 8.396774 4.481102 5 7 0 1.087943 11.138990 5.108310 6 7 0 2.083357 10.848644 5.971077 7 7 0 2.747605 12.428231 4.491604 8 7 0 -0.526356 7.362085 6.472247 9 7 0 3.815191 4.285606 11.925226 10 6 0 3.051653 11.648980 5.561534 11 6 0 1.503440 12.072352 4.231497 12 6 0 -0.148080 10.400038 5.135558 13 6 0 -0.088707 9.166193 4.191895 14 6 0 -1.387571 8.313194 4.362777 15 6 0 -1.368397 7.090117 3.438880 16 6 0 -1.515884 7.867164 5.790906 17 6 0 -2.201035 7.295017 8.054205 18 6 0 -0.886082 7.039123 7.760470 19 6 0 3.019298 4.756716 11.220316 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087273 6.431127 10.051186 22 6 0 0.859986 5.870688 10.893295 23 6 0 2.038728 5.334186 10.354918 24 6 0 2.256663 5.367984 8.970766 25 6 0 1.300293 5.927589 8.137029 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189589 9.340263 2.017448 28 6 0 1.330596 9.824670 0.724674 29 6 0 0.366470 10.621247 0.122430 30 6 0 -0.777356 10.936644 0.850033 31 6 0 -0.915588 10.450051 2.140770 32 1 0 4.011454 11.675343 6.058969 33 1 0 0.873584 12.455469 3.441214 34 1 0 0.878916 7.970454 5.343521 35 1 0 -2.246652 8.942982 4.115818 36 1 0 -2.738712 7.101031 8.971624 37 1 0 -0.983907 6.867242 10.480749 38 1 0 0.701031 5.852571 11.966629 39 1 0 3.171250 4.953699 8.558863 40 1 0 1.460913 5.950231 7.064510 41 1 0 1.965240 8.729726 2.462910 42 1 0 0.512650 10.983697 -0.889367 43 1 0 -1.563614 11.555343 0.430267 44 1 0 -0.969565 11.061134 4.855777 45 1 0 -0.295173 10.072933 6.166294 46 1 0 -0.483386 6.483234 3.642202 47 1 0 -2.259508 6.476101 3.593538 48 1 0 -1.340539 7.402890 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733003 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404228 3.887235 5.496635 2.813314 0.000000 6 N 5.880668 5.185551 6.094940 3.050200 1.348895 7 N 7.594302 5.326674 5.334379 4.375103 2.190194 8 N 2.554237 5.227236 7.407091 2.741119 4.327967 9 N 9.347170 12.623643 13.060708 8.942830 10.043759 10 C 7.166388 5.842776 5.956376 3.969752 2.078860 11 C 6.565015 4.021486 5.004113 3.712093 1.346330 12 C 4.052352 3.010393 5.788336 2.423202 1.440328 13 C 4.016546 2.880683 4.878260 1.402738 2.473105 14 C 2.852418 2.985209 5.901185 2.439844 3.830028 15 C 3.745351 3.807494 5.653679 2.938094 5.021351 16 C 1.737269 4.195222 7.175794 2.927355 4.236826 17 C 1.715935 6.290639 9.527329 4.953479 5.854212 18 C 2.542637 6.303955 8.767372 4.042031 5.266843 19 C 8.187102 11.508043 12.167957 7.909056 9.045450 20 C 3.981205 7.579403 9.442987 4.702160 5.955627 21 C 4.702655 8.660626 10.779942 6.014846 6.926552 22 C 6.077075 9.883163 11.561180 6.894393 7.827708 23 C 6.762002 10.152057 11.140783 6.697967 7.882045 24 C 6.290517 9.251553 9.851679 5.549017 7.041944 25 C 4.973160 7.936327 8.932668 4.418862 6.031329 26 C 5.250952 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641935 3.577594 28 C 7.600967 4.084810 1.343788 4.028588 4.582858 29 C 7.841914 3.621063 2.353818 4.940723 5.064345 30 C 6.917145 2.347579 3.612445 4.792433 4.653301 31 C 5.584531 1.357131 4.071725 3.680850 3.646240 32 H 7.950019 6.917075 6.590202 4.692646 3.120632 33 H 6.755083 3.411738 4.766453 4.193421 2.135012 34 H 4.103578 4.773861 5.744244 0.976776 3.184122 35 H 2.854104 2.261193 6.240959 3.359508 4.114245 36 H 2.453040 7.201806 10.606795 6.015204 6.773005 37 H 4.428905 8.665756 11.306501 6.516421 7.169623 38 H 6.780368 10.743926 12.600869 7.913687 8.667898 39 H 7.116238 9.698056 9.693764 5.743799 7.382703 40 H 4.909275 7.322509 7.941134 3.581912 5.557791 41 H 6.564033 4.515820 2.594784 2.241729 3.684066 42 H 8.880975 4.509914 2.595691 5.985037 6.027206 43 H 7.355697 2.558905 4.512865 5.762481 5.393347 44 H 4.124464 2.311247 6.104772 3.362980 2.074409 45 H 3.460566 3.835983 6.737298 2.730092 2.041768 46 H 4.225130 4.648973 5.544242 2.590451 5.127827 47 H 3.521554 4.385088 6.631419 3.926340 5.936538 48 H 4.645038 3.482843 4.929882 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348827 0.000000 9 N 9.029098 11.077040 7.618972 0.000000 10 C 1.321310 1.358097 5.657651 9.762112 0.000000 11 C 2.204519 1.319944 5.597111 11.187988 2.084516 12 C 2.424593 3.593499 3.340507 9.959588 3.461156 13 C 3.273223 4.333057 2.940467 9.943086 4.231076 14 C 4.589388 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822401 3.159797 10.332131 6.695202 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943374 7.970637 2.304699 7.761207 7.263686 18 C 5.150916 7.275414 1.375945 6.857771 6.449174 19 C 8.095806 10.207915 6.473312 1.162879 8.917744 20 C 5.511323 7.742275 2.454619 5.390908 6.720178 21 C 6.393229 8.655099 3.724014 4.831616 7.565436 22 C 7.106680 9.356608 4.867430 3.508647 8.162091 23 C 7.044806 9.230733 5.076137 2.592529 7.992444 24 C 6.250263 8.375619 4.238423 3.511323 7.190673 25 C 5.433352 7.592245 2.857608 4.834383 6.514195 26 C 3.988641 4.244573 4.400542 11.270059 4.569798 27 C 4.324953 4.252577 5.167484 11.428360 4.621472 28 C 5.398140 4.793350 6.522821 12.739969 5.448427 29 C 6.099680 5.293835 7.193014 13.832571 6.152260 30 C 5.866559 5.283108 6.667066 13.710861 6.112853 31 C 4.880963 4.781067 5.333735 12.494649 5.373831 32 H 2.099694 2.149602 6.274290 9.437145 1.081367 33 H 3.231972 2.148492 6.090119 12.139941 3.144864 34 H 3.182527 4.908109 1.902348 8.094360 4.277834 35 H 5.081586 6.101703 3.318345 10.928127 6.122463 36 H 6.804428 8.862806 3.348067 7.720364 8.114240 37 H 6.752541 8.984355 4.064764 5.637615 7.959236 38 H 7.925794 10.163846 5.828666 3.486415 8.952598 39 H 6.529205 8.520018 4.881248 3.491906 7.336557 40 H 5.057418 7.088011 2.508655 5.651563 6.104517 41 H 4.100122 4.290295 4.914599 10.616400 4.393610 42 H 7.039251 6.003045 8.269762 14.831891 6.964428 43 H 6.670862 5.986903 7.427304 14.625823 6.902128 44 H 3.257204 3.977302 4.061081 10.898568 4.124785 45 H 2.509430 4.196488 2.737836 9.140762 3.748453 46 H 5.573924 6.819368 2.963677 9.587274 6.547157 47 H 6.605474 7.829786 3.475018 10.541218 7.670730 48 H 6.033848 6.809996 4.161057 11.277621 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532929 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481447 17 C 7.152563 4.730146 4.783374 3.914722 4.694305 18 C 6.595215 4.327881 4.230243 3.663203 4.348720 19 C 10.230345 8.882772 8.860129 8.893530 9.232951 20 C 7.284062 5.294501 5.230215 4.917837 5.467511 21 C 8.259695 6.318176 6.466210 6.131145 6.767432 22 C 9.124375 7.394777 7.527890 7.325640 7.875341 23 C 9.120620 7.595176 7.562613 7.517963 7.907173 24 C 8.244790 6.768543 6.539477 6.571778 6.834367 25 C 7.283719 5.577581 5.289798 5.211593 5.526842 26 C 3.187779 2.501882 1.520215 2.534913 3.003670 27 C 3.530556 3.554587 2.528351 3.632794 3.691465 28 C 4.168904 4.687583 3.803897 4.786313 4.704174 29 C 4.503648 5.044319 4.345678 5.136567 5.145627 30 C 4.233930 4.364592 3.844057 4.426537 4.674101 31 C 3.585345 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156851 6.582597 7.538697 33 H 1.080761 2.852962 3.508399 4.808383 5.814936 34 H 4.295602 2.645911 1.921543 2.493250 3.074584 35 H 4.885645 2.750798 2.170792 1.093454 2.159325 36 H 8.073332 5.684209 5.842366 4.953422 5.699925 37 H 8.504894 6.461448 6.755460 6.299468 7.055879 38 H 9.958002 8.250089 8.488243 8.260477 8.862085 39 H 8.496053 7.238755 6.887876 7.048134 7.168466 40 H 6.745972 5.109843 4.582101 4.582228 4.738094 41 H 3.809765 3.794616 2.720035 3.876125 3.841090 42 H 5.328234 6.089084 5.429933 6.190917 6.118171 43 H 4.911565 5.047597 4.693957 5.099722 5.387773 44 H 2.743727 1.090946 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033517 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217204 6.712437 27 C 4.871200 7.219543 6.525791 10.442677 7.322247 28 C 6.131964 8.520187 7.885135 11.776858 8.707319 29 C 6.577222 8.976021 8.528784 12.829392 9.503757 30 C 5.863391 8.196853 7.934521 12.654994 9.048681 31 C 4.511669 6.824612 6.573913 11.416460 7.715001 32 H 6.717555 7.858959 6.955249 8.688571 7.011038 33 H 5.681826 7.573852 7.147670 11.152996 7.986326 34 H 2.438419 4.158140 3.134364 7.031790 3.726184 35 H 2.120690 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249185 9.674090 6.856976 42 H 7.645507 10.047782 9.609151 13.845685 10.576903 43 H 6.507027 8.756776 8.636386 13.551737 9.826342 44 H 3.372592 5.092161 4.961933 9.806329 6.069308 45 H 2.548816 3.861779 3.477724 8.049286 4.410260 46 H 2.756492 4.803654 4.175082 8.525108 5.056942 47 H 2.704896 4.535592 4.423417 9.433442 5.598567 48 H 3.435119 5.728405 5.400110 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973707 9.007534 8.961579 7.862381 6.660565 27 C 8.639120 9.535577 9.288869 8.078754 7.007700 28 C 10.025483 10.920453 10.649296 9.419006 8.374435 29 C 10.786250 11.782313 11.638440 10.462440 9.334680 30 C 10.268257 11.367141 11.386866 10.303473 9.083368 31 C 8.911371 10.036430 10.117920 9.085121 7.830576 32 H 7.761389 8.185137 7.909304 7.165237 6.686209 33 H 8.994869 9.944497 9.993475 9.095125 8.052700 34 H 5.046302 5.933748 5.780067 4.672039 3.486337 35 H 6.797126 8.063770 8.385360 7.525356 6.151712 36 H 2.940128 4.261125 5.278179 5.287459 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190134 8.970344 8.591792 7.330650 6.363156 42 H 11.865138 12.848915 12.675955 11.480419 10.375954 43 H 10.999966 12.151711 12.254729 11.216865 9.963321 44 H 7.014819 8.169431 8.490484 7.730048 6.501704 45 H 5.329010 6.429446 6.741467 6.042637 4.859339 46 H 6.421425 7.399879 7.262364 6.094690 4.867620 47 H 6.813358 7.961421 8.092902 7.109030 5.797962 48 H 7.821815 8.914310 8.894370 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454302 6.250336 7.045533 7.114169 33 H 3.003857 3.439691 3.809141 3.825685 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098642 36 H 7.272074 8.294955 9.591125 10.017102 9.193426 37 H 8.274147 9.081155 10.453913 11.100038 10.457217 38 H 9.982888 10.554093 11.939660 12.772520 12.313088 39 H 8.090897 8.121517 9.406853 10.543306 10.526784 40 H 5.850906 6.085948 7.431136 8.438523 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959729 4.887289 4.937921 4.012284 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330280 3.687992 4.792462 5.498564 5.264550 47 H 4.011964 4.752236 5.686135 6.010539 5.442429 48 H 2.666319 3.208601 3.972326 4.292069 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904167 4.871771 0.000000 35 H 2.818475 7.099685 4.746422 3.496033 0.000000 36 H 7.823062 8.658674 8.503183 5.196756 5.216682 37 H 9.077248 8.223357 9.177886 5.574792 6.812897 38 H 10.968035 8.931070 10.784745 6.955763 8.937265 39 H 9.386376 7.220520 9.367292 4.969309 8.062797 40 H 7.080915 6.347698 7.469361 2.716952 5.603337 41 H 3.370825 5.078906 4.003742 3.170885 4.529638 42 H 3.392104 7.810210 4.588063 6.932724 6.068784 43 H 2.137154 7.923262 3.976929 6.554193 4.568835 44 H 2.783451 5.160957 2.709678 3.634155 2.581678 45 H 4.090474 4.596332 3.803752 2.544771 3.047870 46 H 4.263419 7.280271 6.127753 2.638594 3.063296 47 H 4.439474 8.510900 6.752207 3.891688 2.521595 48 H 3.086876 7.768244 5.615346 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480206 0.000000 41 H 8.194094 8.743687 10.009842 7.271416 5.399506 42 H 11.085378 12.184597 13.843430 11.519465 9.460398 43 H 9.704460 11.105248 13.066670 11.492377 9.196642 44 H 5.979340 7.016356 8.971301 8.255905 6.075118 45 H 4.761613 5.418978 7.242082 6.629255 4.570262 46 H 5.819873 6.867584 8.431884 6.314222 3.971975 47 H 5.435438 7.015257 8.902934 7.514339 5.115244 48 H 6.733480 8.114480 9.912030 8.024159 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933771 4.492469 0.000000 45 H 4.541886 7.159918 6.058754 1.774487 0.000000 46 H 3.526078 6.463851 6.099976 4.760915 4.392312 47 H 4.919923 6.935395 6.024055 4.927446 4.838893 48 H 3.562825 5.198338 4.597863 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696194319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152424932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1643 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1290. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000286 -0.000003206 -0.000002082 2 9 -0.000000200 -0.000001593 -0.000001073 3 9 0.000002632 0.000003055 0.000001455 4 8 0.000000885 0.000000774 0.000000274 5 7 -0.000002078 0.000000954 0.000000986 6 7 -0.000002363 0.000001436 0.000001583 7 7 -0.000002814 0.000002552 0.000002423 8 7 0.000000364 -0.000000973 -0.000000789 9 7 -0.000000342 0.000001716 0.000001148 10 6 -0.000002868 0.000002244 0.000002401 11 6 -0.000002413 0.000001091 0.000001590 12 6 -0.000001512 -0.000000535 0.000000100 13 6 0.000000285 0.000000169 -0.000000195 14 6 0.000000650 -0.000001615 -0.000001099 15 6 0.000002579 -0.000000929 -0.000001281 16 6 0.000000517 -0.000001735 -0.000001307 17 6 -0.000000691 -0.000002821 -0.000002014 18 6 -0.000000080 -0.000001594 -0.000001016 19 6 -0.000000170 0.000001039 0.000000932 20 6 -0.000000141 -0.000000918 -0.000000579 21 6 -0.000001013 -0.000001421 -0.000000721 22 6 -0.000000941 -0.000000796 -0.000000315 23 6 -0.000000305 0.000000462 0.000000322 24 6 0.000000716 0.000000885 0.000000664 25 6 0.000000567 0.000000330 -0.000000018 26 6 0.000000512 0.000000393 0.000000161 27 6 0.000001593 0.000001522 0.000000630 28 6 0.000001659 0.000001999 0.000001034 29 6 0.000001459 0.000001238 0.000000461 30 6 0.000000780 0.000000014 -0.000000119 31 6 0.000000125 -0.000000247 -0.000000255 32 1 -0.000003154 0.000003164 0.000002993 33 1 -0.000002264 0.000000936 0.000001194 34 1 0.000000564 0.000000494 0.000000350 35 1 0.000000465 -0.000001925 -0.000001519 36 1 -0.000000949 -0.000003520 -0.000002269 37 1 -0.000001655 -0.000002342 -0.000001186 38 1 -0.000001710 -0.000001136 -0.000000390 39 1 0.000001239 0.000001844 0.000000941 40 1 0.000001328 0.000000633 0.000000096 41 1 0.000001706 0.000002084 0.000001065 42 1 0.000001761 0.000001581 0.000000682 43 1 0.000000481 -0.000000581 -0.000000523 44 1 -0.000001913 -0.000000993 -0.000000305 45 1 -0.000001840 -0.000000676 -0.000000004 46 1 0.000002949 -0.000000335 -0.000000982 47 1 0.000002979 -0.000001908 -0.000002103 48 1 0.000002905 -0.000000810 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000053 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 107 DE= 4.82D-11 DEPred=-1.84D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00268 0.00325 0.00363 0.00403 0.00860 Eigenvalues --- 0.01023 0.01158 0.01454 0.01641 0.01654 Eigenvalues --- 0.01821 0.01891 0.02045 0.02066 0.02125 Eigenvalues --- 0.02130 0.02151 0.02171 0.02183 0.02191 Eigenvalues --- 0.02193 0.02199 0.02217 0.02219 0.02223 Eigenvalues --- 0.02239 0.02242 0.02284 0.02322 0.02486 Eigenvalues --- 0.02507 0.02554 0.03001 0.03352 0.04325 Eigenvalues --- 0.04638 0.04921 0.04980 0.05455 0.05536 Eigenvalues --- 0.05647 0.05896 0.06011 0.06233 0.07059 Eigenvalues --- 0.07457 0.08284 0.08787 0.09329 0.12606 Eigenvalues --- 0.14861 0.15370 0.15901 0.15921 0.15988 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16026 Eigenvalues --- 0.16048 0.16071 0.16236 0.16826 0.18494 Eigenvalues --- 0.19245 0.19962 0.21752 0.22027 0.22143 Eigenvalues --- 0.22807 0.22990 0.23325 0.23566 0.23952 Eigenvalues --- 0.24560 0.24685 0.24916 0.24994 0.25007 Eigenvalues --- 0.25080 0.25711 0.25919 0.26118 0.26837 Eigenvalues --- 0.27402 0.28720 0.29240 0.30684 0.30877 Eigenvalues --- 0.31194 0.33169 0.33886 0.34432 0.34499 Eigenvalues --- 0.34635 0.34678 0.34794 0.35018 0.35315 Eigenvalues --- 0.35373 0.35390 0.35441 0.35478 0.35535 Eigenvalues --- 0.35669 0.36020 0.36052 0.36270 0.36934 Eigenvalues --- 0.40697 0.41335 0.41426 0.42619 0.42929 Eigenvalues --- 0.43318 0.44223 0.45419 0.46395 0.46521 Eigenvalues --- 0.46753 0.47012 0.47128 0.47434 0.47759 Eigenvalues --- 0.47998 0.48299 0.49061 0.50137 0.51009 Eigenvalues --- 0.52323 0.52825 0.54172 0.56067 0.59054 Eigenvalues --- 0.65696 0.67733 1.26792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.83325886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67813683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 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0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.165055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974782 6.693969 2 9 0 -2.038123 10.787594 2.824722 3 9 0 2.440934 9.512458 0.035160 4 8 0 1.047964 8.396763 4.481095 5 7 0 1.087957 11.138979 5.108306 6 7 0 2.083376 10.848621 5.971063 7 7 0 2.747623 12.428214 4.491596 8 7 0 -0.526358 7.362091 6.472251 9 7 0 3.815199 4.285638 11.925238 10 6 0 3.051674 11.648953 5.561518 11 6 0 1.503454 12.072344 4.231495 12 6 0 -0.148070 10.400034 5.135558 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387576 8.313198 4.362780 15 6 0 -1.368414 7.090124 3.438879 16 6 0 -1.515886 7.867165 5.790908 17 6 0 -2.201044 7.294998 8.054200 18 6 0 -0.886087 7.039118 7.760471 19 6 0 3.019304 4.756740 11.220326 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087296 6.431091 10.051185 22 6 0 0.859966 5.870660 10.893296 23 6 0 2.038731 5.334202 10.354926 24 6 0 2.256685 5.368035 8.970777 25 6 0 1.300312 5.927632 8.137038 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017444 28 6 0 1.330590 9.824670 0.724671 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777358 10.936652 0.850038 31 6 0 -0.915589 10.450056 2.140773 32 1 0 4.011479 11.675307 6.058946 33 1 0 0.873594 12.455469 3.441220 34 1 0 0.878917 7.970451 5.343518 35 1 0 -2.246654 8.942993 4.115826 36 1 0 -2.738725 7.101003 8.971615 37 1 0 -0.983949 6.867171 10.480745 38 1 0 0.700994 5.852515 11.966627 39 1 0 3.171289 4.953784 8.558879 40 1 0 1.460948 5.950300 7.064522 41 1 0 1.965234 8.729718 2.462902 42 1 0 0.512645 10.983704 -0.889365 43 1 0 -1.563614 11.555355 0.430275 44 1 0 -0.969551 11.061136 4.855778 45 1 0 -0.295162 10.072930 6.166294 46 1 0 -0.483405 6.483235 3.642194 47 1 0 -2.259527 6.476113 3.593539 48 1 0 -1.340559 7.402900 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878594 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240705 4.790771 0.000000 5 N 5.404249 3.887236 5.496629 2.813315 0.000000 6 N 5.880690 5.185552 6.094926 3.050195 1.348895 7 N 7.594323 5.326675 5.334371 4.375105 2.190194 8 N 2.554237 5.227234 7.407095 2.741120 4.327961 9 N 9.347172 12.623637 13.060712 8.942830 10.043739 10 C 7.166410 5.842776 5.956362 3.969749 2.078860 11 C 6.565035 4.021487 5.004110 3.712097 1.346330 12 C 4.052371 3.010393 5.788333 2.423203 1.440328 13 C 4.016554 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439843 3.830028 15 C 3.745338 3.807490 5.653683 2.938095 5.021351 16 C 1.737269 4.195223 7.175796 2.927356 4.236828 17 C 1.715935 6.290644 9.527334 4.953486 5.854231 18 C 2.542637 6.303956 8.767377 4.042036 5.266848 19 C 8.187103 11.508037 12.167962 7.909056 9.045433 20 C 3.981206 7.579402 9.442993 4.702164 5.955625 21 C 4.702655 8.660635 10.779960 6.014863 6.926578 22 C 6.077075 9.883169 11.561197 6.894408 7.827725 23 C 6.762003 10.152053 11.140788 6.697969 7.882032 24 C 6.290519 9.251540 9.851672 5.549004 7.041903 25 C 4.973162 7.936314 8.932661 4.418847 6.031289 26 C 5.250958 2.377754 3.626516 2.353828 2.971197 27 C 6.422949 3.628301 2.350528 2.641935 3.577589 28 C 7.600971 4.084809 1.343788 4.028588 4.582852 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917151 2.347579 3.612445 4.792433 4.653298 31 C 5.584537 1.357130 4.071725 3.680850 3.646239 32 H 7.950042 6.917075 6.590184 4.692642 3.120632 33 H 6.755101 3.411741 4.766457 4.193428 2.135012 34 H 4.103585 4.773861 5.744245 0.976776 3.184115 35 H 2.854103 2.261192 6.240963 3.359508 4.114244 36 H 2.453039 7.201811 10.606801 6.015212 6.773028 37 H 4.428904 8.665777 11.306530 6.516450 7.169675 38 H 6.780367 10.743938 12.600893 7.913708 8.667930 39 H 7.116241 9.698034 9.693746 5.743773 7.382639 40 H 4.909279 7.322487 7.941113 3.581875 5.557724 41 H 6.564038 4.515821 2.594784 2.241729 3.684062 42 H 8.880979 4.509914 2.595691 5.985037 6.027201 43 H 7.355702 2.558905 4.512865 5.762481 5.393346 44 H 4.124486 2.311246 6.104767 3.362981 2.074409 45 H 3.460589 3.835982 6.737297 2.730095 2.041769 46 H 4.225119 4.648970 5.544245 2.590451 5.127828 47 H 3.521533 4.385084 6.631425 3.926341 5.936538 48 H 4.645026 3.482837 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348823 0.000000 9 N 9.029072 11.077017 7.618973 0.000000 10 C 1.321310 1.358097 5.657644 9.762085 0.000000 11 C 2.204519 1.319944 5.597107 11.187968 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273220 4.333058 2.940466 9.943082 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159806 10.332148 6.695199 16 C 4.677203 6.377217 1.303263 8.881318 5.934404 17 C 5.943396 7.970657 2.304699 7.761209 7.263707 18 C 5.150922 7.275421 1.375945 6.857772 6.449181 19 C 8.095784 10.207895 6.473313 1.162879 8.917721 20 C 5.511320 7.742274 2.454619 5.390909 6.720177 21 C 6.393260 8.655130 3.724017 4.831616 7.565470 22 C 7.106701 9.356630 4.867432 3.508647 8.162114 23 C 7.044789 9.230719 5.076138 2.592529 7.992428 24 C 6.250211 8.375572 4.238422 3.511323 7.190618 25 C 5.433301 7.592201 2.857606 4.834383 6.514145 26 C 3.988635 4.244572 4.400542 11.270057 4.569793 27 C 4.324942 4.252573 5.167486 11.428361 4.621461 28 C 5.398129 4.793344 6.522824 12.739971 5.448415 29 C 6.099671 5.293829 7.193016 13.832571 6.152250 30 C 5.866554 5.283104 6.667066 13.710858 6.112847 31 C 4.880960 4.781066 5.333735 12.494645 5.373828 32 H 2.099694 2.149602 6.274283 9.437114 1.081367 33 H 3.231972 2.148492 6.090117 12.139924 3.144864 34 H 3.182514 4.908104 1.902351 8.094359 4.277824 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804455 8.862830 3.348067 7.720369 8.114267 37 H 6.752604 8.984417 4.064771 5.637614 7.959302 38 H 7.925834 10.163887 5.828669 3.486415 8.952643 39 H 6.529123 8.519941 4.881245 3.491907 7.336469 40 H 5.057333 7.087937 2.508650 5.651562 6.104431 41 H 4.100110 4.290292 4.914602 10.616404 4.393599 42 H 7.039241 6.003039 8.269764 14.831891 6.964418 43 H 6.670858 5.986900 7.427304 14.625820 6.902123 44 H 3.257206 3.977300 4.061076 10.898554 4.124785 45 H 2.509434 4.196489 2.737830 9.140747 3.748455 46 H 5.573921 6.819370 2.963690 9.587296 6.547155 47 H 6.605472 7.829787 3.475028 10.541238 7.670729 48 H 6.033844 6.809996 4.161065 11.277638 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152581 4.730162 4.783382 3.914721 4.694298 18 C 6.595220 4.327885 4.230247 3.663205 4.348723 19 C 10.230328 8.882760 8.860126 8.893532 9.232966 20 C 7.284061 5.294499 5.230217 4.917839 5.467519 21 C 8.259722 6.318195 6.466225 6.131150 6.767435 22 C 9.124393 7.394789 7.527901 7.325645 7.875348 23 C 9.120607 7.595167 7.562611 7.517965 7.907187 24 C 8.244750 6.768513 6.539463 6.571778 6.834386 25 C 7.283681 5.577551 5.289782 5.211592 5.526860 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632797 3.691468 28 C 4.168901 4.687580 3.803897 4.786315 4.704177 29 C 4.503645 5.044316 4.345678 5.136569 5.145629 30 C 4.233928 4.364590 3.844057 4.426538 4.674101 31 C 3.585345 3.091977 2.557174 3.118693 3.630326 32 H 3.128483 4.447563 5.156848 6.582595 7.538694 33 H 1.080761 2.852962 3.508403 4.808386 5.814940 34 H 4.295598 2.645907 1.921543 2.493253 3.074593 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073354 5.684227 5.842374 4.953421 5.699916 37 H 8.504947 6.461490 6.755487 6.299477 7.055877 38 H 9.958036 8.250112 8.488260 8.260483 8.862089 39 H 8.495988 7.238709 6.887852 7.048131 7.168490 40 H 6.745907 5.109792 4.582071 4.582225 4.738119 41 H 3.809765 3.794614 2.720035 3.876127 3.841094 42 H 5.328231 6.089081 5.429933 6.190918 6.118173 43 H 4.911564 5.047596 4.693957 5.099723 5.387772 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217203 6.712440 27 C 4.871202 7.219548 6.525796 10.442679 7.322251 28 C 6.131966 8.520192 7.885140 11.776860 8.707324 29 C 6.577224 8.976026 8.528788 12.829393 9.503761 30 C 5.863393 8.196858 7.934524 12.654992 9.048683 31 C 4.511670 6.824617 6.573915 11.416457 7.715002 32 H 6.717556 7.858982 6.955256 8.688546 7.011037 33 H 5.681830 7.573866 7.147675 11.152981 7.986325 34 H 2.438423 4.158148 3.134371 7.031789 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940846 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673055 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892629 7.118912 6.249191 9.674094 6.856982 42 H 7.645509 10.047787 9.609155 13.845686 10.576907 43 H 6.507028 8.756780 8.636389 13.551734 9.826343 44 H 3.372596 5.092178 4.961938 9.806316 6.069307 45 H 2.548820 3.861798 3.477730 8.049273 4.410258 46 H 2.756492 4.803648 4.175088 8.525129 5.056954 47 H 2.704895 4.535580 4.423419 9.433461 5.598576 48 H 3.435119 5.728399 5.400114 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007546 8.961579 7.862369 6.660553 27 C 8.639136 9.535592 9.288872 8.078745 7.007690 28 C 10.025500 10.920468 10.649299 9.418998 8.374426 29 C 10.786265 11.782326 11.638442 10.462430 9.334670 30 C 10.268270 11.367151 11.386865 10.303461 9.083356 31 C 8.911384 10.036439 10.117918 9.085109 7.830563 32 H 7.761426 8.185164 7.909286 7.165176 6.686155 33 H 8.994892 9.944513 9.993464 9.095090 8.052668 34 H 5.046318 5.933761 5.780068 4.672026 3.486322 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287467 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190153 8.970361 8.591797 7.330641 6.363146 42 H 11.865153 12.848928 12.675957 11.480410 10.375945 43 H 10.999978 12.151720 12.254727 11.216853 9.963310 44 H 7.014838 8.169443 8.490475 7.730021 6.501677 45 H 5.329031 6.429459 6.741457 6.042606 4.859307 46 H 6.421432 7.399890 7.262383 6.094716 4.867644 47 H 6.813355 7.961423 8.092919 7.109058 5.797989 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454290 6.250321 7.045521 7.114162 33 H 3.003863 3.439697 3.809145 3.825688 3.427341 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759084 4.045833 5.007391 5.058869 4.098644 36 H 7.272080 8.294961 9.591130 10.017107 9.193431 37 H 8.274173 9.081183 10.453941 11.100064 10.457241 38 H 9.982906 10.554114 11.939681 12.772539 12.313104 39 H 8.090875 8.121496 9.406834 10.543286 10.526763 40 H 5.850880 6.085923 7.431114 8.438502 8.276082 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687994 4.792464 5.498564 5.264549 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904156 4.871771 0.000000 35 H 2.818476 7.099682 4.746423 3.496034 0.000000 36 H 7.823067 8.658704 8.503201 5.196764 5.216679 37 H 9.077272 8.223429 9.177934 5.574818 6.812904 38 H 10.968051 8.931121 10.784775 6.955781 8.937268 39 H 9.386355 7.220420 9.367237 4.969285 8.062792 40 H 7.080892 6.347606 7.469306 2.716915 5.603332 41 H 3.370826 5.078893 4.003748 3.170887 4.529641 42 H 3.392104 7.810197 4.588065 6.932725 6.068787 43 H 2.137154 7.923257 3.976931 6.554193 4.568837 44 H 2.783448 5.160957 2.709672 3.634151 2.581676 45 H 4.090473 4.596335 3.803750 2.544767 3.047868 46 H 4.263416 7.280267 6.127758 2.638605 3.063296 47 H 4.439473 8.510897 6.752210 3.891697 2.521595 48 H 3.086874 7.768240 5.615350 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743716 10.009865 7.271395 5.399479 42 H 11.085382 12.184624 13.843450 11.519446 9.460378 43 H 9.704465 11.105271 13.066686 11.492356 9.196622 44 H 5.979360 7.016396 8.971323 8.255862 6.075074 45 H 4.761636 5.419023 7.242106 6.629209 4.570210 46 H 5.819865 6.867586 8.431892 6.314253 3.972009 47 H 5.435423 7.015244 8.902931 7.514376 5.115285 48 H 6.733472 8.114481 9.912036 8.024181 5.638491 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933765 4.492465 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526082 6.463851 6.099974 4.760914 4.392315 47 H 4.919927 6.935398 6.024054 4.927446 4.838894 48 H 3.562831 5.198340 4.597860 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695416686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151647412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000010 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1323 702. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000196 -0.000003284 -0.000002256 2 9 -0.000000404 -0.000001506 -0.000000983 3 9 0.000002489 0.000003103 0.000001541 4 8 0.000000662 0.000000888 0.000000412 5 7 -0.000002120 0.000000727 0.000000985 6 7 -0.000002304 0.000001522 0.000001712 7 7 -0.000002901 0.000002332 0.000002321 8 7 0.000000411 -0.000001055 -0.000000719 9 7 -0.000000253 0.000001617 0.000001238 10 6 -0.000002869 0.000002321 0.000002452 11 6 -0.000002376 0.000001434 0.000001545 12 6 -0.000001544 -0.000000485 0.000000086 13 6 0.000000353 0.000000016 -0.000000103 14 6 0.000000842 -0.000001430 -0.000001059 15 6 0.000002573 -0.000001021 -0.000001362 16 6 0.000000218 -0.000001590 -0.000001377 17 6 -0.000000444 -0.000002819 -0.000001849 18 6 -0.000000145 -0.000001627 -0.000001059 19 6 -0.000000196 0.000001104 0.000000885 20 6 -0.000000122 -0.000000927 -0.000000659 21 6 -0.000001011 -0.000001370 -0.000000791 22 6 -0.000001035 -0.000000738 -0.000000236 23 6 -0.000000262 0.000000434 0.000000308 24 6 0.000000559 0.000000949 0.000000398 25 6 0.000000600 0.000000238 0.000000068 26 6 0.000000737 0.000000291 0.000000046 27 6 0.000001402 0.000001544 0.000000712 28 6 0.000001805 0.000001921 0.000000966 29 6 0.000001501 0.000001221 0.000000469 30 6 0.000000739 0.000000051 -0.000000170 31 6 0.000000393 -0.000000406 -0.000000312 32 1 -0.000003180 0.000003150 0.000002995 33 1 -0.000002227 0.000000923 0.000001224 34 1 0.000000551 0.000000528 0.000000176 35 1 0.000000465 -0.000001990 -0.000001529 36 1 -0.000000910 -0.000003532 -0.000002239 37 1 -0.000001675 -0.000002272 -0.000001192 38 1 -0.000001684 -0.000001126 -0.000000350 39 1 0.000001239 0.000001814 0.000000986 40 1 0.000001282 0.000000634 0.000000152 41 1 0.000001664 0.000002141 0.000001068 42 1 0.000001774 0.000001584 0.000000662 43 1 0.000000426 -0.000000553 -0.000000521 44 1 -0.000001872 -0.000001017 -0.000000223 45 1 -0.000001796 -0.000000700 -0.000000052 46 1 0.000002937 -0.000000312 -0.000000978 47 1 0.000002987 -0.000001909 -0.000002089 48 1 0.000002917 -0.000000820 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000034 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 108 DE= -4.68D-11 DEPred=-1.17D-11 R= 4.02D+00 Trust test= 4.02D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00271 0.00321 0.00349 0.00409 0.00852 Eigenvalues --- 0.01029 0.01169 0.01460 0.01624 0.01653 Eigenvalues --- 0.01817 0.01890 0.02040 0.02066 0.02125 Eigenvalues --- 0.02130 0.02153 0.02171 0.02182 0.02192 Eigenvalues --- 0.02195 0.02200 0.02216 0.02219 0.02223 Eigenvalues --- 0.02240 0.02242 0.02289 0.02321 0.02487 Eigenvalues --- 0.02512 0.02564 0.02992 0.03356 0.04371 Eigenvalues --- 0.04608 0.04934 0.04980 0.05451 0.05534 Eigenvalues --- 0.05649 0.05888 0.06024 0.06248 0.07149 Eigenvalues --- 0.07463 0.08293 0.08755 0.09335 0.12603 Eigenvalues --- 0.14858 0.15280 0.15902 0.15925 0.15988 Eigenvalues --- 0.16002 0.16004 0.16008 0.16011 0.16025 Eigenvalues --- 0.16050 0.16071 0.16220 0.16816 0.18505 Eigenvalues --- 0.19263 0.19906 0.21788 0.22024 0.22128 Eigenvalues --- 0.22882 0.22996 0.23340 0.23566 0.23961 Eigenvalues --- 0.24452 0.24683 0.24917 0.24987 0.25012 Eigenvalues --- 0.25078 0.25704 0.25919 0.26109 0.26848 Eigenvalues --- 0.27315 0.28713 0.29208 0.30677 0.30886 Eigenvalues --- 0.31190 0.33156 0.33891 0.34432 0.34499 Eigenvalues --- 0.34633 0.34670 0.34768 0.35020 0.35316 Eigenvalues --- 0.35374 0.35391 0.35441 0.35478 0.35530 Eigenvalues --- 0.35670 0.36020 0.36039 0.36266 0.36917 Eigenvalues --- 0.40611 0.41302 0.41383 0.42612 0.42930 Eigenvalues --- 0.43292 0.44230 0.45422 0.46365 0.46523 Eigenvalues --- 0.46671 0.47010 0.47127 0.47438 0.47760 Eigenvalues --- 0.47996 0.48268 0.49081 0.50144 0.51046 Eigenvalues --- 0.52206 0.52831 0.54227 0.56049 0.59054 Eigenvalues --- 0.65693 0.67724 1.26736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.31911044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70753319D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D11 3.13451 0.00000 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0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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=-9.415171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974799 6.693974 2 9 0 -2.038127 10.787586 2.824715 3 9 0 2.440943 9.512462 0.035167 4 8 0 1.047967 8.396773 4.481102 5 7 0 1.087943 11.138989 5.108310 6 7 0 2.083358 10.848642 5.971077 7 7 0 2.747606 12.428230 4.491604 8 7 0 -0.526357 7.362085 6.472247 9 7 0 3.815192 4.285607 11.925226 10 6 0 3.051654 11.648978 5.561533 11 6 0 1.503440 12.072352 4.231497 12 6 0 -0.148080 10.400038 5.135558 13 6 0 -0.088707 9.166193 4.191895 14 6 0 -1.387572 8.313194 4.362778 15 6 0 -1.368398 7.090118 3.438880 16 6 0 -1.515884 7.867164 5.790906 17 6 0 -2.201035 7.295017 8.054205 18 6 0 -0.886082 7.039123 7.760470 19 6 0 3.019299 4.756717 11.220316 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087274 6.431125 10.051186 22 6 0 0.859985 5.870687 10.893295 23 6 0 2.038728 5.334187 10.354919 24 6 0 2.256664 5.367986 8.970766 25 6 0 1.300294 5.927591 8.137029 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189589 9.340263 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366470 10.621247 0.122430 30 6 0 -0.777356 10.936644 0.850033 31 6 0 -0.915588 10.450051 2.140770 32 1 0 4.011455 11.675340 6.058968 33 1 0 0.873584 12.455469 3.441214 34 1 0 0.878916 7.970454 5.343521 35 1 0 -2.246653 8.942982 4.115818 36 1 0 -2.738713 7.101030 8.971624 37 1 0 -0.983909 6.867239 10.480749 38 1 0 0.701029 5.852569 11.966629 39 1 0 3.171251 4.953702 8.558864 40 1 0 1.460915 5.950234 7.064510 41 1 0 1.965240 8.729726 2.462910 42 1 0 0.512651 10.983698 -0.889366 43 1 0 -1.563614 11.555343 0.430267 44 1 0 -0.969564 11.061135 4.855776 45 1 0 -0.295173 10.072933 6.166294 46 1 0 -0.483387 6.483234 3.642201 47 1 0 -2.259509 6.476102 3.593538 48 1 0 -1.340540 7.402890 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404229 3.887236 5.496634 2.813314 0.000000 6 N 5.880668 5.185552 6.094938 3.050200 1.348895 7 N 7.594302 5.326675 5.334377 4.375103 2.190194 8 N 2.554237 5.227236 7.407091 2.741120 4.327967 9 N 9.347170 12.623643 13.060708 8.942830 10.043758 10 C 7.166388 5.842776 5.956374 3.969751 2.078860 11 C 6.565015 4.021487 5.004112 3.712093 1.346330 12 C 4.052352 3.010393 5.788335 2.423202 1.440328 13 C 4.016547 2.880683 4.878260 1.402738 2.473105 14 C 2.852418 2.985209 5.901185 2.439844 3.830028 15 C 3.745351 3.807494 5.653680 2.938094 5.021351 16 C 1.737269 4.195223 7.175794 2.927355 4.236826 17 C 1.715935 6.290640 9.527330 4.953479 5.854213 18 C 2.542637 6.303956 8.767372 4.042031 5.266843 19 C 8.187102 11.508043 12.167957 7.909056 9.045450 20 C 3.981205 7.579403 9.442988 4.702160 5.955627 21 C 4.702655 8.660627 10.779942 6.014847 6.926553 22 C 6.077075 9.883164 11.561181 6.894394 7.827709 23 C 6.762002 10.152058 11.140783 6.697967 7.882045 24 C 6.290517 9.251553 9.851679 5.549017 7.041942 25 C 4.973160 7.936327 8.932668 4.418861 6.031327 26 C 5.250952 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641935 3.577593 28 C 7.600967 4.084810 1.343788 4.028588 4.582857 29 C 7.841915 3.621063 2.353818 4.940723 5.064344 30 C 6.917146 2.347579 3.612445 4.792433 4.653301 31 C 5.584531 1.357130 4.071725 3.680850 3.646241 32 H 7.950020 6.917076 6.590200 4.692646 3.120632 33 H 6.755084 3.411739 4.766452 4.193421 2.135012 34 H 4.103578 4.773861 5.744244 0.976776 3.184122 35 H 2.854103 2.261193 6.240960 3.359508 4.114245 36 H 2.453040 7.201806 10.606796 6.015205 6.773006 37 H 4.428905 8.665758 11.306503 6.516423 7.169625 38 H 6.780368 10.743927 12.600870 7.913688 8.667900 39 H 7.116238 9.698055 9.693763 5.743798 7.382701 40 H 4.909275 7.322509 7.941133 3.581910 5.557788 41 H 6.564033 4.515820 2.594784 2.241728 3.684065 42 H 8.880975 4.509914 2.595691 5.985037 6.027205 43 H 7.355697 2.558905 4.512865 5.762481 5.393348 44 H 4.124465 2.311247 6.104771 3.362980 2.074409 45 H 3.460566 3.835983 6.737298 2.730093 2.041768 46 H 4.225130 4.648973 5.544243 2.590451 5.127827 47 H 3.521553 4.385088 6.631420 3.926340 5.936539 48 H 4.645037 3.482842 4.929884 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383818 6.348827 0.000000 9 N 9.029096 11.077039 7.618972 0.000000 10 C 1.321310 1.358097 5.657651 9.762111 0.000000 11 C 2.204519 1.319944 5.597111 11.187987 2.084516 12 C 2.424593 3.593499 3.340507 9.959587 3.461156 13 C 3.273223 4.333057 2.940468 9.943086 4.231075 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822401 3.159797 10.332132 6.695201 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943375 7.970637 2.304699 7.761207 7.263686 18 C 5.150916 7.275414 1.375945 6.857771 6.449174 19 C 8.095805 10.207914 6.473312 1.162879 8.917743 20 C 5.511322 7.742274 2.454619 5.390908 6.720178 21 C 6.393230 8.655100 3.724014 4.831616 7.565437 22 C 7.106681 9.356609 4.867430 3.508647 8.162091 23 C 7.044805 9.230732 5.076137 2.592529 7.992443 24 C 6.250261 8.375617 4.238423 3.511323 7.190670 25 C 5.433349 7.592243 2.857608 4.834383 6.514193 26 C 3.988641 4.244573 4.400542 11.270059 4.569798 27 C 4.324952 4.252576 5.167484 11.428360 4.621470 28 C 5.398139 4.793349 6.522822 12.739969 5.448426 29 C 6.099679 5.293834 7.193015 13.832571 6.152259 30 C 5.866559 5.283108 6.667066 13.710861 6.112853 31 C 4.880963 4.781068 5.333736 12.494649 5.373831 32 H 2.099694 2.149602 6.274289 9.437142 1.081367 33 H 3.231972 2.148492 6.090119 12.139940 3.144864 34 H 3.182526 4.908108 1.902348 8.094360 4.277833 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804428 8.862806 3.348067 7.720365 8.114240 37 H 6.752543 8.984358 4.064765 5.637615 7.959239 38 H 7.925795 10.163848 5.828666 3.486415 8.952600 39 H 6.529201 8.520014 4.881248 3.491906 7.336553 40 H 5.057414 7.088008 2.508654 5.651563 6.104513 41 H 4.100121 4.290294 4.914599 10.616400 4.393608 42 H 7.039250 6.003044 8.269763 14.831891 6.964427 43 H 6.670863 5.986904 7.427304 14.625823 6.902128 44 H 3.257204 3.977302 4.061081 10.898568 4.124785 45 H 2.509431 4.196488 2.737837 9.140762 3.748453 46 H 5.573924 6.819368 2.963678 9.587275 6.547157 47 H 6.605474 7.829786 3.475018 10.541218 7.670730 48 H 6.033848 6.809996 4.161057 11.277621 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152564 4.730147 4.783375 3.914722 4.694305 18 C 6.595215 4.327881 4.230244 3.663204 4.348720 19 C 10.230344 8.882772 8.860129 8.893530 9.232951 20 C 7.284062 5.294501 5.230216 4.917837 5.467512 21 C 8.259696 6.318177 6.466211 6.131145 6.767432 22 C 9.124375 7.394778 7.527891 7.325640 7.875341 23 C 9.120619 7.595176 7.562613 7.517963 7.907173 24 C 8.244788 6.768542 6.539476 6.571778 6.834367 25 C 7.283717 5.577580 5.289797 5.211593 5.526843 26 C 3.187779 2.501882 1.520215 2.534913 3.003670 27 C 3.530555 3.554587 2.528351 3.632795 3.691466 28 C 4.168903 4.687582 3.803897 4.786313 4.704175 29 C 4.503647 5.044318 4.345678 5.136567 5.145628 30 C 4.233930 4.364592 3.844057 4.426537 4.674102 31 C 3.585345 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156851 6.582597 7.538697 33 H 1.080761 2.852962 3.508399 4.808383 5.814936 34 H 4.295601 2.645911 1.921543 2.493250 3.074584 35 H 4.885645 2.750798 2.170792 1.093454 2.159325 36 H 8.073333 5.684209 5.842366 4.953422 5.699925 37 H 8.504896 6.461451 6.755462 6.299468 7.055879 38 H 9.958003 8.250090 8.488244 8.260477 8.862086 39 H 8.496050 7.238753 6.887875 7.048134 7.168467 40 H 6.745969 5.109841 4.582100 4.582228 4.738095 41 H 3.809764 3.794616 2.720035 3.876125 3.841091 42 H 5.328234 6.089084 5.429933 6.190917 6.118172 43 H 4.911566 5.047597 4.693958 5.099722 5.387773 44 H 2.743727 1.090947 2.192591 2.822934 4.235049 45 H 3.313023 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217204 6.712438 27 C 4.871200 7.219543 6.525792 10.442677 7.322247 28 C 6.131965 8.520188 7.885136 11.776858 8.707319 29 C 6.577223 8.976021 8.528784 12.829392 9.503758 30 C 5.863391 8.196854 7.934521 12.654994 9.048682 31 C 4.511669 6.824613 6.573913 11.416460 7.715001 32 H 6.717554 7.858960 6.955249 8.688570 7.011037 33 H 5.681826 7.573852 7.147671 11.152995 7.986326 34 H 2.438420 4.158140 3.134365 7.031790 3.726184 35 H 2.120690 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940844 37 H 4.824673 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249186 9.674090 6.856976 42 H 7.645507 10.047783 9.609152 13.845685 10.576903 43 H 6.507027 8.756776 8.636387 13.551737 9.826342 44 H 3.372592 5.092162 4.961934 9.806329 6.069309 45 H 2.548817 3.861779 3.477725 8.049287 4.410261 46 H 2.756492 4.803654 4.175083 8.525109 5.056943 47 H 2.704896 4.535592 4.423417 9.433443 5.598568 48 H 3.435119 5.728405 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973708 9.007535 8.961579 7.862380 6.660565 27 C 8.639120 9.535578 9.288870 8.078754 7.007700 28 C 10.025484 10.920454 10.649296 9.419006 8.374435 29 C 10.786251 11.782314 11.638440 10.462440 9.334680 30 C 10.268258 11.367142 11.386866 10.303472 9.083367 31 C 8.911372 10.036430 10.117920 9.085121 7.830575 32 H 7.761390 8.185137 7.909303 7.165234 6.686206 33 H 8.994870 9.944498 9.993474 9.095123 8.052698 34 H 5.046303 5.933749 5.780068 4.672038 3.486336 35 H 6.797126 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970345 8.591792 7.330649 6.363156 42 H 11.865138 12.848915 12.675955 11.480419 10.375954 43 H 10.999967 12.151712 12.254729 11.216864 9.963321 44 H 7.014820 8.169433 8.490484 7.730047 6.501704 45 H 5.329012 6.429447 6.741468 6.042637 4.859338 46 H 6.421425 7.399880 7.262365 6.094691 4.867621 47 H 6.813358 7.961421 8.092903 7.109031 5.797963 48 H 7.821815 8.914310 8.894371 7.769374 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454301 6.250334 7.045532 7.114168 33 H 3.003857 3.439691 3.809140 3.825685 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045831 5.007389 5.058867 4.098643 36 H 7.272074 8.294955 9.591125 10.017102 9.193427 37 H 8.274149 9.081156 10.453915 11.100040 10.457218 38 H 9.982889 10.554094 11.939661 12.772521 12.313089 39 H 8.090897 8.121516 9.406852 10.543305 10.526783 40 H 5.850905 6.085947 7.431135 8.438522 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937920 4.012284 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330280 3.687992 4.792463 5.498564 5.264550 47 H 4.011964 4.752237 5.686136 6.010540 5.442429 48 H 2.666319 3.208602 3.972327 4.292070 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904166 4.871771 0.000000 35 H 2.818476 7.099685 4.746423 3.496033 0.000000 36 H 7.823062 8.658675 8.503184 5.196756 5.216681 37 H 9.077250 8.223360 9.177889 5.574793 6.812898 38 H 10.968036 8.931072 10.784747 6.955764 8.937265 39 H 9.386375 7.220515 9.367289 4.969308 8.062797 40 H 7.080914 6.347694 7.469358 2.716950 5.603337 41 H 3.370825 5.078905 4.003742 3.170885 4.529639 42 H 3.392104 7.810209 4.588062 6.932724 6.068785 43 H 2.137154 7.923262 3.976930 6.554193 4.568836 44 H 2.783451 5.160957 2.709677 3.634155 2.581678 45 H 4.090474 4.596332 3.803752 2.544771 3.047870 46 H 4.263418 7.280270 6.127753 2.638595 3.063296 47 H 4.439474 8.510900 6.752207 3.891689 2.521595 48 H 3.086876 7.768244 5.615346 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743688 10.009842 7.271415 5.399505 42 H 11.085378 12.184599 13.843431 11.519464 9.460398 43 H 9.704460 11.105250 13.066672 11.492376 9.196642 44 H 5.979341 7.016359 8.971303 8.255903 6.075117 45 H 4.761614 5.418981 7.242084 6.629254 4.570261 46 H 5.819873 6.867585 8.431885 6.314223 3.971976 47 H 5.435438 7.015256 8.902934 7.514341 5.115246 48 H 6.733480 8.114480 9.912031 8.024159 5.638469 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933770 4.492469 0.000000 45 H 4.541886 7.159917 6.058754 1.774487 0.000000 46 H 3.526079 6.463851 6.099976 4.760915 4.392312 47 H 4.919923 6.935396 6.024055 4.927447 4.838893 48 H 3.562826 5.198338 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696066667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152297290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 0.000010 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3496 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 -0.000000322 -0.000003221 -0.000002095 2 9 -0.000000240 -0.000001579 -0.000001033 3 9 0.000002600 0.000003061 0.000001480 4 8 0.000000838 0.000000781 0.000000316 5 7 -0.000002066 0.000000895 0.000001022 6 7 -0.000002404 0.000001463 0.000001559 7 7 -0.000002815 0.000002560 0.000002406 8 7 0.000000384 -0.000000996 -0.000000727 9 7 -0.000000351 0.000001715 0.000001146 10 6 -0.000002841 0.000002227 0.000002417 11 6 -0.000002454 0.000001107 0.000001577 12 6 -0.000001506 -0.000000472 0.000000110 13 6 0.000000286 0.000000108 -0.000000145 14 6 0.000000736 -0.000001525 -0.000001140 15 6 0.000002584 -0.000000970 -0.000001311 16 6 0.000000488 -0.000001730 -0.000001298 17 6 -0.000000584 -0.000002842 -0.000001994 18 6 -0.000000117 -0.000001589 -0.000001044 19 6 0.000000059 0.000000905 0.000001119 20 6 -0.000000172 -0.000000906 -0.000000581 21 6 -0.000001018 -0.000001410 -0.000000797 22 6 -0.000001139 -0.000000708 -0.000000249 23 6 -0.000000372 0.000000507 0.000000278 24 6 0.000000713 0.000000909 0.000000428 25 6 0.000000517 0.000000348 -0.000000015 26 6 0.000000538 0.000000380 0.000000144 27 6 0.000001569 0.000001517 0.000000644 28 6 0.000001687 0.000002001 0.000000982 29 6 0.000001457 0.000001229 0.000000478 30 6 0.000000787 0.000000015 -0.000000135 31 6 0.000000173 -0.000000264 -0.000000297 32 1 -0.000003147 0.000003160 0.000002994 33 1 -0.000002252 0.000000941 0.000001202 34 1 0.000000563 0.000000509 0.000000307 35 1 0.000000450 -0.000001927 -0.000001525 36 1 -0.000000941 -0.000003519 -0.000002277 37 1 -0.000001650 -0.000002353 -0.000001186 38 1 -0.000001691 -0.000001160 -0.000000347 39 1 0.000001294 0.000001833 0.000000959 40 1 0.000001335 0.000000643 0.000000117 41 1 0.000001703 0.000002090 0.000001069 42 1 0.000001767 0.000001580 0.000000681 43 1 0.000000472 -0.000000576 -0.000000513 44 1 -0.000001902 -0.000001010 -0.000000295 45 1 -0.000001838 -0.000000689 -0.000000029 46 1 0.000002948 -0.000000328 -0.000000975 47 1 0.000002967 -0.000001909 -0.000002091 48 1 0.000002907 -0.000000804 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000057 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 109 DE= 5.55D-11 DEPred=-9.42D-12 R=-5.89D+00 Trust test=-5.89D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00270 0.00327 0.00385 0.00405 0.00863 Eigenvalues --- 0.01020 0.01152 0.01453 0.01647 0.01658 Eigenvalues --- 0.01822 0.01891 0.02043 0.02066 0.02125 Eigenvalues --- 0.02131 0.02149 0.02170 0.02183 0.02191 Eigenvalues --- 0.02193 0.02199 0.02217 0.02219 0.02223 Eigenvalues --- 0.02239 0.02242 0.02283 0.02325 0.02487 Eigenvalues --- 0.02510 0.02558 0.03003 0.03356 0.04321 Eigenvalues --- 0.04649 0.04914 0.04975 0.05456 0.05537 Eigenvalues --- 0.05645 0.05891 0.05998 0.06231 0.07027 Eigenvalues --- 0.07454 0.08289 0.08809 0.09314 0.12601 Eigenvalues --- 0.14872 0.15365 0.15901 0.15929 0.15989 Eigenvalues --- 0.16002 0.16004 0.16007 0.16012 0.16025 Eigenvalues --- 0.16051 0.16075 0.16234 0.16855 0.18477 Eigenvalues --- 0.19247 0.19980 0.21724 0.22030 0.22135 Eigenvalues --- 0.22797 0.22994 0.23328 0.23567 0.23962 Eigenvalues --- 0.24577 0.24685 0.24917 0.24996 0.25007 Eigenvalues --- 0.25083 0.25708 0.25919 0.26128 0.26859 Eigenvalues --- 0.27424 0.28852 0.29244 0.30659 0.30901 Eigenvalues --- 0.31188 0.33191 0.33857 0.34434 0.34499 Eigenvalues --- 0.34630 0.34682 0.34782 0.35019 0.35314 Eigenvalues --- 0.35373 0.35391 0.35443 0.35479 0.35543 Eigenvalues --- 0.35671 0.36025 0.36053 0.36257 0.36928 Eigenvalues --- 0.40826 0.41362 0.41609 0.42612 0.42970 Eigenvalues --- 0.43281 0.44230 0.45424 0.46309 0.46530 Eigenvalues --- 0.46755 0.47009 0.47149 0.47432 0.47755 Eigenvalues --- 0.47981 0.48298 0.49060 0.50172 0.51057 Eigenvalues --- 0.52294 0.52834 0.54187 0.56070 0.59060 Eigenvalues --- 0.65717 0.67706 1.26814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.27085357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69883970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.826078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996092 7.974776 6.693967 2 9 0 -2.038121 10.787598 2.824725 3 9 0 2.440931 9.512454 0.035157 4 8 0 1.047963 8.396761 4.481094 5 7 0 1.087961 11.138977 5.108305 6 7 0 2.083382 10.848616 5.971060 7 7 0 2.747627 12.428211 4.491593 8 7 0 -0.526358 7.362094 6.472253 9 7 0 3.815200 4.285643 11.925241 10 6 0 3.051680 11.648949 5.561514 11 6 0 1.503457 12.072343 4.231495 12 6 0 -0.148066 10.400034 5.135558 13 6 0 -0.088707 9.166190 4.191894 14 6 0 -1.387577 8.313200 4.362781 15 6 0 -1.368418 7.090127 3.438879 16 6 0 -1.515886 7.867165 5.790909 17 6 0 -2.201047 7.294992 8.054198 18 6 0 -0.886088 7.039117 7.760471 19 6 0 3.019304 4.756744 11.220328 20 6 0 0.115065 6.461041 8.663562 21 6 0 -0.087303 6.431080 10.051185 22 6 0 0.859959 5.870651 10.893296 23 6 0 2.038731 5.334205 10.354928 24 6 0 2.256692 5.368050 8.970780 25 6 0 1.300318 5.927646 8.137041 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189583 9.340257 2.017443 28 6 0 1.330588 9.824667 0.724669 29 6 0 0.366464 10.621251 0.122430 30 6 0 -0.777358 10.936653 0.850039 31 6 0 -0.915588 10.450058 2.140774 32 1 0 4.011486 11.675301 6.058940 33 1 0 0.873595 12.455470 3.441221 34 1 0 0.878916 7.970451 5.343518 35 1 0 -2.246654 8.942996 4.115829 36 1 0 -2.738728 7.100995 8.971612 37 1 0 -0.983961 6.867149 10.480744 38 1 0 0.700983 5.852496 11.966627 39 1 0 3.171300 4.953808 8.558883 40 1 0 1.460959 5.950322 7.064526 41 1 0 1.965232 8.729715 2.462900 42 1 0 0.512643 10.983703 -0.889366 43 1 0 -1.563613 11.555358 0.430276 44 1 0 -0.969547 11.061137 4.855780 45 1 0 -0.295159 10.072930 6.166295 46 1 0 -0.483410 6.483236 3.642193 47 1 0 -2.259533 6.476118 3.593540 48 1 0 -1.340564 7.402903 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878597 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629175 4.240705 4.790771 0.000000 5 N 5.404256 3.887235 5.496629 2.813315 0.000000 6 N 5.880698 5.185551 6.094925 3.050194 1.348895 7 N 7.594330 5.326673 5.334372 4.375107 2.190194 8 N 2.554237 5.227233 7.407095 2.741119 4.327959 9 N 9.347173 12.623636 13.060714 8.942830 10.043736 10 C 7.166418 5.842774 5.956361 3.969750 2.078860 11 C 6.565041 4.021485 5.004112 3.712098 1.346330 12 C 4.052378 3.010393 5.788333 2.423203 1.440328 13 C 4.016557 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439843 3.830027 15 C 3.745334 3.807490 5.653683 2.938095 5.021351 16 C 1.737269 4.195224 7.175796 2.927355 4.236829 17 C 1.715935 6.290647 9.527335 4.953487 5.854236 18 C 2.542637 6.303957 8.767378 4.042037 5.266850 19 C 8.187104 11.508037 12.167964 7.909057 9.045430 20 C 3.981206 7.579401 9.442994 4.702164 5.955625 21 C 4.702655 8.660639 10.779965 6.014868 6.926587 22 C 6.077075 9.883172 11.561202 6.894412 7.827731 23 C 6.762004 10.152053 11.140789 6.697969 7.882030 24 C 6.290520 9.251536 9.851669 5.548999 7.041892 25 C 4.973163 7.936310 8.932657 4.418842 6.031278 26 C 5.250960 2.377754 3.626516 2.353828 2.971197 27 C 6.422951 3.628301 2.350528 2.641935 3.577590 28 C 7.600972 4.084809 1.343788 4.028588 4.582853 29 C 7.841920 3.621063 2.353818 4.940723 5.064340 30 C 6.917153 2.347579 3.612445 4.792433 4.653298 31 C 5.584540 1.357131 4.071725 3.680850 3.646239 32 H 7.950050 6.917074 6.590183 4.692642 3.120632 33 H 6.755106 3.411739 4.766462 4.193431 2.135012 34 H 4.103587 4.773861 5.744245 0.976776 3.184115 35 H 2.854103 2.261192 6.240963 3.359508 4.114243 36 H 2.453038 7.201814 10.606801 6.015214 6.773035 37 H 4.428904 8.665784 11.306538 6.516458 7.169692 38 H 6.780367 10.743942 12.600900 7.913715 8.667942 39 H 7.116241 9.698028 9.693740 5.743766 7.382622 40 H 4.909280 7.322480 7.941105 3.581864 5.557704 41 H 6.564039 4.515821 2.594784 2.241729 3.684063 42 H 8.880980 4.509914 2.595691 5.985038 6.027201 43 H 7.355704 2.558905 4.512865 5.762481 5.393345 44 H 4.124493 2.311246 6.104767 3.362981 2.074408 45 H 3.460597 3.835982 6.737297 2.730095 2.041769 46 H 4.225114 4.648969 5.544244 2.590452 5.127828 47 H 3.521526 4.385084 6.631424 3.926341 5.936538 48 H 4.645022 3.482836 4.929888 3.325336 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383809 6.348822 0.000000 9 N 9.029069 11.077014 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762083 0.000000 11 C 2.204519 1.319944 5.597105 11.187966 2.084516 12 C 2.424593 3.593499 3.340500 9.959571 3.461156 13 C 3.273219 4.333058 2.940466 9.943082 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696763 6.822402 3.159808 10.332152 6.695200 16 C 4.677204 6.377218 1.303263 8.881318 5.934405 17 C 5.943403 7.970663 2.304699 7.761210 7.263715 18 C 5.150925 7.275423 1.375945 6.857772 6.449184 19 C 8.095781 10.207894 6.473313 1.162879 8.917719 20 C 5.511321 7.742275 2.454619 5.390909 6.720178 21 C 6.393271 8.655141 3.724018 4.831616 7.565482 22 C 7.106709 9.356639 4.867433 3.508648 8.162124 23 C 7.044787 9.230718 5.076138 2.592529 7.992426 24 C 6.250197 8.375560 4.238421 3.511323 7.190605 25 C 5.433288 7.592190 2.857605 4.834384 6.514132 26 C 3.988634 4.244572 4.400542 11.270057 4.569792 27 C 4.324941 4.252573 5.167486 11.428362 4.621461 28 C 5.398128 4.793345 6.522824 12.739972 5.448415 29 C 6.099669 5.293828 7.193016 13.832572 6.152249 30 C 5.866552 5.283103 6.667066 13.710858 6.112846 31 C 4.880958 4.781065 5.333735 12.494645 5.373826 32 H 2.099694 2.149602 6.274282 9.437111 1.081367 33 H 3.231972 2.148492 6.090115 12.139922 3.144864 34 H 3.182512 4.908104 1.902350 8.094359 4.277823 35 H 5.081582 6.101702 3.318344 10.928126 6.122460 36 H 6.804464 8.862839 3.348067 7.720370 8.114277 37 H 6.752624 8.984436 4.064772 5.637614 7.959324 38 H 7.925848 10.163902 5.828670 3.486415 8.952660 39 H 6.529101 8.519920 4.881244 3.491907 7.336446 40 H 5.057308 7.087916 2.508648 5.651563 6.104407 41 H 4.100109 4.290293 4.914603 10.616405 4.393598 42 H 7.039240 6.003038 8.269764 14.831892 6.964417 43 H 6.670857 5.986899 7.427304 14.625819 6.902122 44 H 3.257206 3.977299 4.061075 10.898551 4.124785 45 H 2.509435 4.196489 2.737827 9.140744 3.748456 46 H 5.573921 6.819371 2.963693 9.587302 6.547156 47 H 6.605471 7.829787 3.475030 10.541243 7.670729 48 H 6.033843 6.809996 4.161067 11.277643 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532929 0.000000 16 C 5.406637 2.952260 2.506223 1.501652 2.481447 17 C 7.152586 4.730166 4.783384 3.914721 4.694296 18 C 6.595222 4.327887 4.230248 3.663205 4.348724 19 C 10.230326 8.882758 8.860126 8.893533 9.232970 20 C 7.284062 5.294499 5.230217 4.917839 5.467521 21 C 8.259731 6.318202 6.466229 6.131152 6.767436 22 C 9.124400 7.394794 7.527904 7.325646 7.875349 23 C 9.120606 7.595165 7.562611 7.517966 7.907190 24 C 8.244740 6.768504 6.539458 6.571777 6.834391 25 C 7.283671 5.577542 5.289777 5.211591 5.526865 26 C 3.187781 2.501881 1.520215 2.534913 3.003670 27 C 3.530557 3.554585 2.528351 3.632796 3.691468 28 C 4.168903 4.687580 3.803897 4.786315 4.704177 29 C 4.503646 5.044317 4.345678 5.136568 5.145628 30 C 4.233928 4.364590 3.844057 4.426537 4.674100 31 C 3.585345 3.091977 2.557174 3.118693 3.630326 32 H 3.128483 4.447562 5.156848 6.582594 7.538694 33 H 1.080761 2.852961 3.508404 4.808385 5.814941 34 H 4.295598 2.645906 1.921542 2.493253 3.074594 35 H 4.885644 2.750796 2.170792 1.093454 2.159325 36 H 8.073361 5.684233 5.842376 4.953421 5.699913 37 H 8.504964 6.461502 6.755495 6.299480 7.055877 38 H 9.958048 8.250120 8.488266 8.260485 8.862090 39 H 8.495971 7.238696 6.887844 7.048131 7.168497 40 H 6.745888 5.109777 4.582061 4.582223 4.738127 41 H 3.809767 3.794615 2.720036 3.876127 3.841094 42 H 5.328232 6.089082 5.429933 6.190918 6.118172 43 H 4.911563 5.047596 4.693957 5.099722 5.387771 44 H 2.743723 1.090947 2.192590 2.822933 4.235047 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960959 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228036 0.000000 21 C 4.717324 3.033515 2.501027 3.717702 1.402621 22 C 5.972024 4.411233 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798387 24 C 5.530778 4.942131 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217955 5.720226 10.217203 6.712440 27 C 4.871202 7.219549 6.525797 10.442680 7.322252 28 C 6.131966 8.520193 7.885141 11.776861 8.707324 29 C 6.577224 8.976027 8.528789 12.829394 9.503761 30 C 5.863393 8.196859 7.934525 12.654992 9.048683 31 C 4.511671 6.824619 6.573916 11.416457 7.715002 32 H 6.717557 7.858990 6.955260 8.688543 7.011038 33 H 5.681830 7.573871 7.147677 11.152980 7.986325 34 H 2.438423 4.158149 3.134371 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940846 37 H 4.824680 2.748176 2.727460 4.585513 2.162159 38 H 6.863883 5.080321 4.649582 2.670627 3.409379 39 H 6.174063 5.882003 4.631239 2.673056 3.409293 40 H 3.762711 4.024658 2.679262 4.596060 2.151553 41 H 4.892629 7.118913 6.249192 9.674095 6.856983 42 H 7.645509 10.047788 9.609156 13.845687 10.576907 43 H 6.507029 8.756782 8.636389 13.551734 9.826343 44 H 3.372597 5.092183 4.961939 9.806314 6.069306 45 H 2.548821 3.861804 3.477731 8.049270 4.410257 46 H 2.756492 4.803646 4.175089 8.525135 5.056957 47 H 2.704894 4.535576 4.423418 9.433465 5.598577 48 H 3.435119 5.728397 5.400115 10.195738 6.506968 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973726 9.007550 8.961580 7.862365 6.660549 27 C 8.639141 9.535596 9.288873 8.078741 7.007686 28 C 10.025504 10.920472 10.649300 9.418994 8.374422 29 C 10.786269 11.782330 11.638442 10.462427 9.334667 30 C 10.268274 11.367155 11.386865 10.303458 9.083353 31 C 8.911388 10.036442 10.117918 9.085105 7.830559 32 H 7.761439 8.185175 7.909284 7.165161 6.686141 33 H 8.994900 9.944519 9.993463 9.095081 8.052659 34 H 5.046322 5.933764 5.780068 4.672022 3.486317 35 H 6.797130 8.063772 8.385360 7.525352 6.151707 36 H 2.940122 4.261123 5.278184 5.287468 4.288024 37 H 1.085667 2.136176 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190158 8.970366 8.591798 7.330638 6.363142 42 H 11.865157 12.848932 12.675958 11.480407 10.375942 43 H 10.999981 12.151723 12.254727 11.216849 9.963306 44 H 7.014843 8.169446 8.490472 7.730012 6.501669 45 H 5.329038 6.429463 6.741454 6.042597 4.859297 46 H 6.421433 7.399892 7.262388 6.094722 4.867651 47 H 6.813353 7.961423 8.092923 7.109065 5.797996 48 H 7.821821 8.914320 8.894388 7.769396 6.492930 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454288 6.250320 7.045519 7.114160 33 H 3.003865 3.439701 3.809149 3.825691 3.427343 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759085 4.045833 5.007391 5.058869 4.098644 36 H 7.272082 8.294962 9.591131 10.017108 9.193433 37 H 8.274181 9.081191 10.453949 11.100072 10.457248 38 H 9.982912 10.554121 11.939688 12.772545 12.313110 39 H 8.090869 8.121489 9.406827 10.543280 10.526757 40 H 5.850871 6.085914 7.431106 8.438494 8.276075 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887285 4.937917 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330278 3.687993 4.792463 5.498562 5.264547 47 H 4.011964 4.752239 5.686138 6.010540 5.442428 48 H 2.666319 3.208605 3.972330 4.292070 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904155 4.871772 0.000000 35 H 2.818477 7.099682 4.746422 3.496034 0.000000 36 H 7.823069 8.658714 8.503206 5.196766 5.216679 37 H 9.077280 8.223452 9.177948 5.574826 6.812906 38 H 10.968056 8.931140 10.784786 6.955786 8.937269 39 H 9.386348 7.220394 9.367222 4.969278 8.062790 40 H 7.080884 6.347581 7.469289 2.716903 5.603330 41 H 3.370826 5.078891 4.003753 3.170887 4.529641 42 H 3.392104 7.810195 4.588068 6.932725 6.068787 43 H 2.137154 7.923255 3.976930 6.554193 4.568837 44 H 2.783448 5.160957 2.709671 3.634151 2.581676 45 H 4.090473 4.596336 3.803750 2.544766 3.047867 46 H 4.263416 7.280268 6.127760 2.638607 3.063296 47 H 4.439472 8.510897 6.752211 3.891698 2.521595 48 H 3.086873 7.768240 5.615351 3.736401 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326236 0.000000 38 H 4.728686 2.465036 0.000000 39 H 6.301523 4.961917 4.303815 0.000000 40 H 4.753777 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743725 10.009872 7.271388 5.399470 42 H 11.085384 12.184631 13.843457 11.519440 9.460371 43 H 9.704466 11.105278 13.066691 11.492350 9.196615 44 H 5.979365 7.016407 8.971330 8.255850 6.075060 45 H 4.761642 5.419036 7.242114 6.629195 4.570193 46 H 5.819862 6.867585 8.431893 6.314262 3.972018 47 H 5.435417 7.015238 8.902929 7.514387 5.115297 48 H 6.733469 8.114481 9.912038 8.024187 5.638497 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492465 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463850 6.099973 4.760914 4.392315 47 H 4.919927 6.935397 6.024053 4.927445 4.838893 48 H 3.562832 5.198339 4.597859 4.426217 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694395345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150626124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000005 -0.000013 0.000016 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2920 2758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 1493. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000083 -0.000003297 -0.000002302 2 9 -0.000000325 -0.000001541 -0.000001050 3 9 0.000002519 0.000003099 0.000001504 4 8 0.000000682 0.000000920 0.000000351 5 7 -0.000002175 0.000000819 0.000000920 6 7 -0.000002212 0.000001559 0.000001776 7 7 -0.000002953 0.000002363 0.000002375 8 7 0.000000393 -0.000001063 -0.000000775 9 7 -0.000000304 0.000001641 0.000001191 10 6 -0.000002892 0.000002247 0.000002404 11 6 -0.000002244 0.000001410 0.000001566 12 6 -0.000001601 -0.000000658 0.000000037 13 6 0.000000479 0.000000187 -0.000000153 14 6 0.000000661 -0.000001670 -0.000000956 15 6 0.000002604 -0.000000914 -0.000001293 16 6 0.000000104 -0.000001475 -0.000001435 17 6 -0.000000594 -0.000002766 -0.000001871 18 6 -0.000000040 -0.000001657 -0.000001033 19 6 -0.000000213 0.000001140 0.000000868 20 6 -0.000000043 -0.000000975 -0.000000624 21 6 -0.000001019 -0.000001353 -0.000000806 22 6 -0.000000890 -0.000000812 -0.000000271 23 6 -0.000000292 0.000000435 0.000000284 24 6 0.000000564 0.000000936 0.000000530 25 6 0.000000580 0.000000231 0.000000082 26 6 0.000000709 0.000000280 0.000000020 27 6 0.000001419 0.000001553 0.000000689 28 6 0.000001796 0.000001887 0.000001084 29 6 0.000001518 0.000001233 0.000000415 30 6 0.000000719 0.000000053 -0.000000136 31 6 0.000000307 -0.000000387 -0.000000178 32 1 -0.000003192 0.000003164 0.000002981 33 1 -0.000002241 0.000000916 0.000001211 34 1 0.000000551 0.000000511 0.000000229 35 1 0.000000491 -0.000001979 -0.000001535 36 1 -0.000000917 -0.000003552 -0.000002201 37 1 -0.000001689 -0.000002252 -0.000001191 38 1 -0.000001688 -0.000001116 -0.000000352 39 1 0.000001212 0.000001818 0.000000990 40 1 0.000001286 0.000000630 0.000000139 41 1 0.000001650 0.000002145 0.000001070 42 1 0.000001768 0.000001593 0.000000651 43 1 0.000000425 -0.000000548 -0.000000542 44 1 -0.000001884 -0.000000994 -0.000000228 45 1 -0.000001782 -0.000000681 -0.000000016 46 1 0.000002925 -0.000000317 -0.000000997 47 1 0.000002998 -0.000001922 -0.000002112 48 1 0.000002915 -0.000000840 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001492 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 0.000000051 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 110 DE= -7.46D-11 DEPred=-1.83D-11 R= 4.08D+00 Trust test= 4.08D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00276 0.00323 0.00355 0.00414 0.00852 Eigenvalues --- 0.01030 0.01167 0.01465 0.01628 0.01652 Eigenvalues --- 0.01818 0.01890 0.02039 0.02066 0.02125 Eigenvalues --- 0.02129 0.02153 0.02172 0.02181 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02240 0.02242 0.02291 0.02326 0.02488 Eigenvalues --- 0.02511 0.02571 0.02997 0.03365 0.04398 Eigenvalues --- 0.04605 0.04936 0.04980 0.05450 0.05533 Eigenvalues --- 0.05649 0.05880 0.06019 0.06276 0.07158 Eigenvalues --- 0.07462 0.08279 0.08763 0.09330 0.12601 Eigenvalues --- 0.14853 0.15261 0.15902 0.15929 0.15988 Eigenvalues --- 0.16002 0.16004 0.16008 0.16012 0.16025 Eigenvalues --- 0.16055 0.16072 0.16216 0.16829 0.18486 Eigenvalues --- 0.19265 0.19912 0.21794 0.22026 0.22124 Eigenvalues --- 0.22898 0.23003 0.23350 0.23568 0.23969 Eigenvalues --- 0.24442 0.24677 0.24917 0.24985 0.25014 Eigenvalues --- 0.25076 0.25695 0.25919 0.26124 0.26817 Eigenvalues --- 0.27287 0.28837 0.29210 0.30699 0.30900 Eigenvalues --- 0.31176 0.33151 0.33893 0.34432 0.34499 Eigenvalues --- 0.34635 0.34663 0.34766 0.35022 0.35316 Eigenvalues --- 0.35375 0.35391 0.35442 0.35480 0.35533 Eigenvalues --- 0.35672 0.36018 0.36044 0.36267 0.36904 Eigenvalues --- 0.40630 0.41299 0.41392 0.42607 0.42927 Eigenvalues --- 0.43269 0.44250 0.45423 0.46356 0.46529 Eigenvalues --- 0.46667 0.47008 0.47137 0.47438 0.47774 Eigenvalues --- 0.48026 0.48268 0.49093 0.50124 0.51060 Eigenvalues --- 0.52200 0.52840 0.54228 0.56043 0.59048 Eigenvalues --- 0.65744 0.67738 1.26768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.80777087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75849807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 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0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000031 0.000004 NO Predicted change in Energy=-1.660944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974797 6.693973 2 9 0 -2.038126 10.787587 2.824716 3 9 0 2.440942 9.512461 0.035166 4 8 0 1.047967 8.396773 4.481102 5 7 0 1.087944 11.138989 5.108310 6 7 0 2.083358 10.848641 5.971077 7 7 0 2.747608 12.428228 4.491604 8 7 0 -0.526357 7.362085 6.472247 9 7 0 3.815193 4.285610 11.925227 10 6 0 3.051655 11.648976 5.561534 11 6 0 1.503442 12.072350 4.231497 12 6 0 -0.148079 10.400038 5.135558 13 6 0 -0.088707 9.166193 4.191895 14 6 0 -1.387572 8.313194 4.362778 15 6 0 -1.368398 7.090118 3.438880 16 6 0 -1.515884 7.867164 5.790906 17 6 0 -2.201036 7.295014 8.054204 18 6 0 -0.886083 7.039123 7.760469 19 6 0 3.019299 4.756718 11.220317 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087275 6.431125 10.051186 22 6 0 0.859985 5.870687 10.893295 23 6 0 2.038729 5.334188 10.354919 24 6 0 2.256665 5.367988 8.970766 25 6 0 1.300295 5.927592 8.137030 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189588 9.340263 2.017448 28 6 0 1.330595 9.824670 0.724674 29 6 0 0.366469 10.621248 0.122430 30 6 0 -0.777357 10.936645 0.850034 31 6 0 -0.915588 10.450052 2.140770 32 1 0 4.011456 11.675339 6.058969 33 1 0 0.873586 12.455468 3.441214 34 1 0 0.878916 7.970454 5.343520 35 1 0 -2.246653 8.942983 4.115819 36 1 0 -2.738713 7.101027 8.971623 37 1 0 -0.983910 6.867238 10.480748 38 1 0 0.701028 5.852568 11.966629 39 1 0 3.171253 4.953705 8.558864 40 1 0 1.460916 5.950236 7.064511 41 1 0 1.965239 8.729726 2.462909 42 1 0 0.512650 10.983698 -0.889367 43 1 0 -1.563614 11.555344 0.430267 44 1 0 -0.969564 11.061135 4.855777 45 1 0 -0.295172 10.072932 6.166294 46 1 0 -0.483387 6.483234 3.642201 47 1 0 -2.259509 6.476103 3.593537 48 1 0 -1.340541 7.402891 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240705 4.790771 0.000000 5 N 5.404231 3.887236 5.496635 2.813314 0.000000 6 N 5.880670 5.185552 6.094939 3.050200 1.348895 7 N 7.594304 5.326675 5.334378 4.375102 2.190194 8 N 2.554237 5.227236 7.407091 2.741119 4.327966 9 N 9.347171 12.623643 13.060708 8.942830 10.043756 10 C 7.166390 5.842776 5.956376 3.969751 2.078860 11 C 6.565017 4.021486 5.004112 3.712092 1.346330 12 C 4.052354 3.010393 5.788335 2.423202 1.440328 13 C 4.016547 2.880683 4.878260 1.402738 2.473105 14 C 2.852418 2.985209 5.901185 2.439844 3.830028 15 C 3.745350 3.807494 5.653679 2.938094 5.021351 16 C 1.737269 4.195223 7.175794 2.927355 4.236826 17 C 1.715935 6.290640 9.527329 4.953479 5.854214 18 C 2.542637 6.303955 8.767372 4.042031 5.266843 19 C 8.187102 11.508042 12.167957 7.909056 9.045448 20 C 3.981205 7.579402 9.442988 4.702160 5.955626 21 C 4.702655 8.660626 10.779942 6.014847 6.926553 22 C 6.077075 9.883163 11.561181 6.894394 7.827708 23 C 6.762002 10.152057 11.140783 6.697967 7.882043 24 C 6.290517 9.251552 9.851678 5.549016 7.041940 25 C 4.973160 7.936326 8.932668 4.418861 6.031325 26 C 5.250953 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641935 3.577594 28 C 7.600967 4.084810 1.343788 4.028588 4.582857 29 C 7.841915 3.621063 2.353818 4.940723 5.064345 30 C 6.917146 2.347579 3.612445 4.792433 4.653301 31 C 5.584532 1.357131 4.071725 3.680850 3.646241 32 H 7.950021 6.917076 6.590202 4.692645 3.120632 33 H 6.755086 3.411739 4.766451 4.193421 2.135012 34 H 4.103579 4.773861 5.744244 0.976776 3.184121 35 H 2.854104 2.261193 6.240959 3.359508 4.114245 36 H 2.453040 7.201807 10.606796 6.015205 6.773008 37 H 4.428905 8.665757 11.306503 6.516423 7.169625 38 H 6.780368 10.743926 12.600870 7.913688 8.667899 39 H 7.116238 9.698055 9.693763 5.743797 7.382698 40 H 4.909275 7.322508 7.941133 3.581909 5.557786 41 H 6.564033 4.515820 2.594784 2.241729 3.684066 42 H 8.880975 4.509914 2.595691 5.985037 6.027206 43 H 7.355697 2.558905 4.512865 5.762481 5.393348 44 H 4.124466 2.311247 6.104771 3.362980 2.074409 45 H 3.460568 3.835983 6.737298 2.730093 2.041768 46 H 4.225128 4.648973 5.544242 2.590451 5.127827 47 H 3.521551 4.385088 6.631419 3.926340 5.936538 48 H 4.645037 3.482842 4.929882 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383817 6.348826 0.000000 9 N 9.029094 11.077036 7.618972 0.000000 10 C 1.321310 1.358097 5.657650 9.762108 0.000000 11 C 2.204519 1.319944 5.597110 11.187985 2.084516 12 C 2.424593 3.593499 3.340507 9.959586 3.461156 13 C 3.273223 4.333057 2.940467 9.943086 4.231075 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822401 3.159797 10.332133 6.695201 16 C 4.677201 6.377214 1.303263 8.881318 5.934402 17 C 5.943376 7.970639 2.304699 7.761207 7.263687 18 C 5.150916 7.275414 1.375945 6.857771 6.449174 19 C 8.095803 10.207911 6.473313 1.162879 8.917740 20 C 5.511321 7.742273 2.454619 5.390908 6.720177 21 C 6.393229 8.655100 3.724014 4.831617 7.565436 22 C 7.106680 9.356608 4.867430 3.508648 8.162090 23 C 7.044803 9.230730 5.076137 2.592529 7.992441 24 C 6.250258 8.375614 4.238423 3.511323 7.190667 25 C 5.433347 7.592240 2.857608 4.834383 6.514190 26 C 3.988641 4.244573 4.400542 11.270058 4.569798 27 C 4.324952 4.252576 5.167484 11.428360 4.621471 28 C 5.398140 4.793350 6.522821 12.739969 5.448427 29 C 6.099679 5.293834 7.193014 13.832571 6.152260 30 C 5.866559 5.283108 6.667066 13.710860 6.112854 31 C 4.880964 4.781068 5.333735 12.494648 5.373831 32 H 2.099694 2.149602 6.274288 9.437139 1.081367 33 H 3.231972 2.148492 6.090119 12.139938 3.144864 34 H 3.182526 4.908108 1.902348 8.094360 4.277833 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804430 8.862808 3.348067 7.720365 8.114242 37 H 6.752544 8.984358 4.064765 5.637615 7.959239 38 H 7.925795 10.163847 5.828666 3.486415 8.952599 39 H 6.529198 8.520010 4.881248 3.491906 7.336549 40 H 5.057411 7.088005 2.508654 5.651563 6.104510 41 H 4.100122 4.290294 4.914599 10.616400 4.393609 42 H 7.039251 6.003045 8.269762 14.831891 6.964428 43 H 6.670863 5.986904 7.427304 14.625823 6.902128 44 H 3.257204 3.977302 4.061081 10.898567 4.124785 45 H 2.509430 4.196488 2.737836 9.140761 3.748453 46 H 5.573924 6.819368 2.963678 9.587276 6.547157 47 H 6.605474 7.829786 3.475019 10.541220 7.670730 48 H 6.033848 6.809996 4.161058 11.277622 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481447 17 C 7.152565 4.730148 4.783375 3.914722 4.694304 18 C 6.595215 4.327881 4.230244 3.663204 4.348720 19 C 10.230342 8.882771 8.860129 8.893530 9.232952 20 C 7.284061 5.294500 5.230215 4.917837 5.467512 21 C 8.259696 6.318177 6.466211 6.131145 6.767432 22 C 9.124375 7.394778 7.527890 7.325640 7.875342 23 C 9.120617 7.595175 7.562613 7.517963 7.907174 24 C 8.244786 6.768540 6.539476 6.571778 6.834368 25 C 7.283715 5.577579 5.289796 5.211593 5.526844 26 C 3.187779 2.501882 1.520215 2.534913 3.003670 27 C 3.530555 3.554587 2.528351 3.632795 3.691465 28 C 4.168903 4.687582 3.803897 4.786313 4.704174 29 C 4.503647 5.044319 4.345678 5.136567 5.145627 30 C 4.233930 4.364592 3.844057 4.426537 4.674101 31 C 3.585345 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156851 6.582597 7.538697 33 H 1.080761 2.852962 3.508398 4.808383 5.814936 34 H 4.295600 2.645911 1.921543 2.493250 3.074585 35 H 4.885645 2.750798 2.170792 1.093454 2.159325 36 H 8.073335 5.684211 5.842367 4.953422 5.699924 37 H 8.504896 6.461451 6.755462 6.299468 7.055879 38 H 9.958003 8.250090 8.488244 8.260477 8.862086 39 H 8.496047 7.238752 6.887874 7.048134 7.168468 40 H 6.745966 5.109839 4.582099 4.582228 4.738096 41 H 3.809764 3.794616 2.720035 3.876125 3.841090 42 H 5.328234 6.089084 5.429933 6.190917 6.118171 43 H 4.911566 5.047597 4.693957 5.099722 5.387773 44 H 2.743727 1.090947 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746396 4.181840 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720221 10.217204 6.712437 27 C 4.871200 7.219543 6.525791 10.442677 7.322247 28 C 6.131964 8.520188 7.885135 11.776858 8.707319 29 C 6.577222 8.976021 8.528784 12.829392 9.503758 30 C 5.863391 8.196854 7.934521 12.654993 9.048681 31 C 4.511669 6.824613 6.573913 11.416460 7.715001 32 H 6.717554 7.858961 6.955249 8.688567 7.011036 33 H 5.681826 7.573854 7.147671 11.152993 7.986325 34 H 2.438420 4.158141 3.134365 7.031790 3.726184 35 H 2.120690 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940844 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249186 9.674090 6.856976 42 H 7.645507 10.047783 9.609151 13.845685 10.576903 43 H 6.507027 8.756776 8.636386 13.551737 9.826342 44 H 3.372593 5.092163 4.961934 9.806328 6.069308 45 H 2.548817 3.861781 3.477725 8.049285 4.410260 46 H 2.756492 4.803653 4.175083 8.525111 5.056944 47 H 2.704896 4.535591 4.423417 9.433444 5.598568 48 H 3.435119 5.728405 5.400111 10.195719 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973708 9.007535 8.961579 7.862380 6.660565 27 C 8.639120 9.535578 9.288869 8.078753 7.007700 28 C 10.025484 10.920454 10.649296 9.419006 8.374434 29 C 10.786251 11.782314 11.638440 10.462439 9.334679 30 C 10.268258 11.367142 11.386865 10.303472 9.083367 31 C 8.911372 10.036430 10.117919 9.085120 7.830575 32 H 7.761389 8.185136 7.909300 7.165230 6.686204 33 H 8.994870 9.944497 9.993473 9.095121 8.052696 34 H 5.046303 5.933749 5.780067 4.672038 3.486336 35 H 6.797126 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261125 5.278179 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970345 8.591792 7.330649 6.363155 42 H 11.865138 12.848915 12.675955 11.480418 10.375954 43 H 10.999967 12.151712 12.254728 11.216864 9.963320 44 H 7.014820 8.169432 8.490483 7.730046 6.501702 45 H 5.329011 6.429447 6.741466 6.042635 4.859337 46 H 6.421426 7.399880 7.262366 6.094692 4.867622 47 H 6.813358 7.961421 8.092904 7.109033 5.797964 48 H 7.821816 8.914311 8.894372 7.769375 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454302 6.250335 7.045533 7.114169 33 H 3.003856 3.439690 3.809140 3.825684 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058867 4.098642 36 H 7.272075 8.294955 9.591125 10.017102 9.193427 37 H 8.274149 9.081157 10.453915 11.100040 10.457218 38 H 9.982889 10.554094 11.939661 12.772521 12.313089 39 H 8.090896 8.121515 9.406852 10.543305 10.526783 40 H 5.850904 6.085946 7.431134 8.438522 8.276102 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959729 4.887289 4.937921 4.012284 45 H 3.452595 4.467017 5.684715 6.104647 5.407507 46 H 3.330280 3.687992 4.792462 5.498563 5.264550 47 H 4.011964 4.752236 5.686135 6.010539 5.442428 48 H 2.666319 3.208601 3.972326 4.292069 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904166 4.871770 0.000000 35 H 2.818476 7.099685 4.746423 3.496033 0.000000 36 H 7.823063 8.658676 8.503186 5.196756 5.216681 37 H 9.077250 8.223360 9.177889 5.574793 6.812897 38 H 10.968036 8.931071 10.784746 6.955764 8.937265 39 H 9.386375 7.220511 9.367286 4.969308 8.062797 40 H 7.080914 6.347690 7.469356 2.716949 5.603337 41 H 3.370825 5.078906 4.003741 3.170885 4.529638 42 H 3.392104 7.810210 4.588062 6.932724 6.068784 43 H 2.137154 7.923262 3.976930 6.554193 4.568836 44 H 2.783451 5.160957 2.709678 3.634155 2.581678 45 H 4.090474 4.596332 3.803752 2.544770 3.047870 46 H 4.263418 7.280270 6.127752 2.638595 3.063296 47 H 4.439474 8.510900 6.752207 3.891689 2.521595 48 H 3.086876 7.768244 5.615346 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480206 0.000000 41 H 8.194095 8.743689 10.009843 7.271414 5.399504 42 H 11.085378 12.184599 13.843432 11.519464 9.460397 43 H 9.704461 11.105250 13.066671 11.492375 9.196641 44 H 5.979343 7.016358 8.971302 8.255902 6.075115 45 H 4.761616 5.418981 7.242083 6.629252 4.570259 46 H 5.819872 6.867585 8.431885 6.314225 3.971978 47 H 5.435437 7.015256 8.902935 7.514343 5.115247 48 H 6.733479 8.114480 9.912031 8.024161 5.638470 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933770 4.492469 0.000000 45 H 4.541886 7.159918 6.058754 1.774487 0.000000 46 H 3.526078 6.463851 6.099976 4.760915 4.392312 47 H 4.919923 6.935395 6.024055 4.927447 4.838893 48 H 3.562825 5.198338 4.597863 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696212434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152443038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000006 0.000013 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000289 -0.000003220 -0.000002104 2 9 -0.000000219 -0.000001583 -0.000001059 3 9 0.000002609 0.000003062 0.000001469 4 8 0.000000854 0.000000778 0.000000294 5 7 -0.000002053 0.000000902 0.000000962 6 7 -0.000002367 0.000001445 0.000001623 7 7 -0.000002848 0.000002488 0.000002384 8 7 0.000000362 -0.000000985 -0.000000778 9 7 -0.000000327 0.000001696 0.000001167 10 6 -0.000002868 0.000002268 0.000002408 11 6 -0.000002419 0.000001191 0.000001605 12 6 -0.000001502 -0.000000516 0.000000097 13 6 0.000000279 0.000000110 -0.000000180 14 6 0.000000690 -0.000001563 -0.000001101 15 6 0.000002566 -0.000000951 -0.000001298 16 6 0.000000500 -0.000001721 -0.000001305 17 6 -0.000000651 -0.000002812 -0.000001993 18 6 -0.000000079 -0.000001613 -0.000001011 19 6 -0.000000137 0.000001035 0.000000952 20 6 -0.000000142 -0.000000915 -0.000000594 21 6 -0.000001026 -0.000001414 -0.000000752 22 6 -0.000001009 -0.000000764 -0.000000284 23 6 -0.000000289 0.000000448 0.000000319 24 6 0.000000705 0.000000895 0.000000579 25 6 0.000000557 0.000000338 -0.000000014 26 6 0.000000540 0.000000388 0.000000140 27 6 0.000001569 0.000001523 0.000000647 28 6 0.000001693 0.000001985 0.000001017 29 6 0.000001459 0.000001240 0.000000461 30 6 0.000000769 0.000000020 -0.000000122 31 6 0.000000154 -0.000000266 -0.000000265 32 1 -0.000003155 0.000003158 0.000002996 33 1 -0.000002255 0.000000930 0.000001206 34 1 0.000000559 0.000000511 0.000000324 35 1 0.000000468 -0.000001935 -0.000001519 36 1 -0.000000945 -0.000003516 -0.000002269 37 1 -0.000001653 -0.000002339 -0.000001184 38 1 -0.000001703 -0.000001138 -0.000000375 39 1 0.000001245 0.000001837 0.000000949 40 1 0.000001324 0.000000629 0.000000111 41 1 0.000001700 0.000002094 0.000001064 42 1 0.000001765 0.000001581 0.000000677 43 1 0.000000475 -0.000000578 -0.000000522 44 1 -0.000001910 -0.000000996 -0.000000301 45 1 -0.000001838 -0.000000679 -0.000000006 46 1 0.000002952 -0.000000332 -0.000000979 47 1 0.000002982 -0.000001906 -0.000002101 48 1 0.000002907 -0.000000811 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000044 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 111 DE= 1.36D-11 DEPred=-1.66D-11 R=-8.21D-01 Trust test=-8.21D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00279 0.00325 0.00366 0.00408 0.00860 Eigenvalues --- 0.01026 0.01160 0.01458 0.01644 0.01655 Eigenvalues --- 0.01821 0.01891 0.02044 0.02066 0.02125 Eigenvalues --- 0.02130 0.02153 0.02171 0.02183 0.02191 Eigenvalues --- 0.02194 0.02199 0.02217 0.02219 0.02223 Eigenvalues --- 0.02240 0.02242 0.02289 0.02325 0.02487 Eigenvalues --- 0.02511 0.02566 0.03004 0.03373 0.04358 Eigenvalues --- 0.04648 0.04922 0.04983 0.05456 0.05535 Eigenvalues --- 0.05648 0.05892 0.06016 0.06245 0.07060 Eigenvalues --- 0.07456 0.08279 0.08782 0.09331 0.12605 Eigenvalues --- 0.14844 0.15367 0.15902 0.15930 0.15989 Eigenvalues --- 0.16002 0.16004 0.16008 0.16012 0.16025 Eigenvalues --- 0.16053 0.16075 0.16233 0.16840 0.18508 Eigenvalues --- 0.19254 0.19971 0.21763 0.22029 0.22147 Eigenvalues --- 0.22835 0.22996 0.23330 0.23571 0.23968 Eigenvalues --- 0.24584 0.24694 0.24917 0.24994 0.25011 Eigenvalues --- 0.25081 0.25698 0.25920 0.26128 0.26849 Eigenvalues --- 0.27403 0.28872 0.29283 0.30699 0.30904 Eigenvalues --- 0.31177 0.33194 0.33882 0.34433 0.34501 Eigenvalues --- 0.34640 0.34678 0.34790 0.35019 0.35314 Eigenvalues --- 0.35374 0.35391 0.35442 0.35480 0.35545 Eigenvalues --- 0.35671 0.36021 0.36055 0.36273 0.36929 Eigenvalues --- 0.40813 0.41388 0.41537 0.42615 0.42953 Eigenvalues --- 0.43264 0.44244 0.45422 0.46348 0.46530 Eigenvalues --- 0.46750 0.47010 0.47145 0.47441 0.47759 Eigenvalues --- 0.48002 0.48306 0.49089 0.50140 0.51083 Eigenvalues --- 0.52330 0.52833 0.54194 0.56066 0.59055 Eigenvalues --- 0.65758 0.67743 1.26821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.67550355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79323985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90090 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 -0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 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-0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 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-0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-8.724043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974785 6.693970 2 9 0 -2.038124 10.787593 2.824722 3 9 0 2.440936 9.512459 0.035161 4 8 0 1.047964 8.396764 4.481096 5 7 0 1.087956 11.138980 5.108306 6 7 0 2.083375 10.848622 5.971063 7 7 0 2.747620 12.428217 4.491596 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815199 4.285634 11.925237 10 6 0 3.051673 11.648956 5.561518 11 6 0 1.503451 12.072345 4.231495 12 6 0 -0.148070 10.400034 5.135558 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368412 7.090123 3.438879 16 6 0 -1.515886 7.867165 5.790908 17 6 0 -2.201043 7.295001 8.054201 18 6 0 -0.886087 7.039119 7.760471 19 6 0 3.019303 4.756737 11.220325 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087295 6.431093 10.051185 22 6 0 0.859967 5.870661 10.893296 23 6 0 2.038730 5.334200 10.354925 24 6 0 2.256683 5.368031 8.970776 25 6 0 1.300310 5.927629 8.137038 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189585 9.340260 2.017445 28 6 0 1.330591 9.824670 0.724671 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777357 10.936651 0.850038 31 6 0 -0.915588 10.450055 2.140773 32 1 0 4.011478 11.675311 6.058946 33 1 0 0.873591 12.455470 3.441220 34 1 0 0.878917 7.970451 5.343518 35 1 0 -2.246654 8.942991 4.115826 36 1 0 -2.738724 7.101007 8.971616 37 1 0 -0.983946 6.867176 10.480746 38 1 0 0.700997 5.852518 11.966628 39 1 0 3.171286 4.953777 8.558878 40 1 0 1.460945 5.950295 7.064521 41 1 0 1.965235 8.729719 2.462903 42 1 0 0.512646 10.983704 -0.889365 43 1 0 -1.563614 11.555354 0.430274 44 1 0 -0.969552 11.061136 4.855778 45 1 0 -0.295163 10.072930 6.166294 46 1 0 -0.483403 6.483234 3.642195 47 1 0 -2.259525 6.476112 3.593539 48 1 0 -1.340557 7.402898 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790771 0.000000 5 N 5.404247 3.887236 5.496629 2.813315 0.000000 6 N 5.880688 5.185552 6.094926 3.050195 1.348895 7 N 7.594321 5.326675 5.334371 4.375106 2.190194 8 N 2.554237 5.227234 7.407095 2.741120 4.327962 9 N 9.347172 12.623638 13.060712 8.942830 10.043742 10 C 7.166408 5.842775 5.956361 3.969750 2.078860 11 C 6.565032 4.021487 5.004110 3.712098 1.346330 12 C 4.052369 3.010393 5.788333 2.423203 1.440328 13 C 4.016553 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901188 2.439843 3.830028 15 C 3.745340 3.807490 5.653684 2.938094 5.021351 16 C 1.737269 4.195223 7.175797 2.927356 4.236828 17 C 1.715935 6.290643 9.527334 4.953485 5.854229 18 C 2.542637 6.303956 8.767377 4.042036 5.266848 19 C 8.187104 11.508038 12.167962 7.909057 9.045436 20 C 3.981206 7.579402 9.442993 4.702164 5.955625 21 C 4.702655 8.660635 10.779959 6.014862 6.926577 22 C 6.077075 9.883169 11.561196 6.894407 7.827724 23 C 6.762003 10.152054 11.140788 6.697969 7.882034 24 C 6.290519 9.251541 9.851673 5.549005 7.041907 25 C 4.973162 7.936315 8.932662 4.418848 6.031293 26 C 5.250957 2.377754 3.626516 2.353828 2.971197 27 C 6.422949 3.628301 2.350528 2.641935 3.577589 28 C 7.600971 4.084809 1.343788 4.028588 4.582852 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917150 2.347579 3.612445 4.792433 4.653298 31 C 5.584536 1.357130 4.071725 3.680850 3.646239 32 H 7.950040 6.917075 6.590183 4.692642 3.120632 33 H 6.755098 3.411740 4.766458 4.193429 2.135012 34 H 4.103584 4.773861 5.744245 0.976776 3.184116 35 H 2.854103 2.261192 6.240963 3.359508 4.114244 36 H 2.453039 7.201810 10.606800 6.015211 6.773025 37 H 4.428904 8.665776 11.306529 6.516449 7.169672 38 H 6.780367 10.743937 12.600891 7.913707 8.667929 39 H 7.116241 9.698036 9.693748 5.743775 7.382645 40 H 4.909279 7.322488 7.941115 3.581878 5.557729 41 H 6.564037 4.515821 2.594784 2.241729 3.684062 42 H 8.880978 4.509914 2.595691 5.985037 6.027200 43 H 7.355701 2.558905 4.512865 5.762481 5.393345 44 H 4.124483 2.311247 6.104767 3.362981 2.074409 45 H 3.460586 3.835983 6.737296 2.730095 2.041769 46 H 4.225120 4.648970 5.544245 2.590451 5.127828 47 H 3.521536 4.385085 6.631425 3.926340 5.936539 48 H 4.645028 3.482837 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383812 6.348824 0.000000 9 N 9.029076 11.077021 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762090 0.000000 11 C 2.204519 1.319944 5.597108 11.187971 2.084516 12 C 2.424593 3.593499 3.340502 9.959575 3.461156 13 C 3.273220 4.333058 2.940467 9.943083 4.231073 14 C 4.589385 5.835223 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159805 10.332146 6.695199 16 C 4.677203 6.377217 1.303263 8.881318 5.934404 17 C 5.943394 7.970655 2.304699 7.761210 7.263706 18 C 5.150922 7.275421 1.375945 6.857772 6.449181 19 C 8.095788 10.207899 6.473313 1.162879 8.917726 20 C 5.511321 7.742276 2.454619 5.390909 6.720178 21 C 6.393260 8.655130 3.724017 4.831616 7.565469 22 C 7.106701 9.356630 4.867432 3.508648 8.162115 23 C 7.044792 9.230722 5.076138 2.592529 7.992431 24 C 6.250216 8.375578 4.238422 3.511323 7.190624 25 C 5.433306 7.592206 2.857606 4.834383 6.514150 26 C 3.988635 4.244572 4.400542 11.270057 4.569793 27 C 4.324942 4.252573 5.167487 11.428361 4.621461 28 C 5.398128 4.793344 6.522824 12.739971 5.448415 29 C 6.099670 5.293828 7.193017 13.832572 6.152249 30 C 5.866553 5.283103 6.667066 13.710858 6.112847 31 C 4.880959 4.781066 5.333735 12.494646 5.373827 32 H 2.099694 2.149602 6.274285 9.437119 1.081367 33 H 3.231972 2.148492 6.090117 12.139927 3.144864 34 H 3.182515 4.908105 1.902351 8.094359 4.277825 35 H 5.081583 6.101702 3.318344 10.928126 6.122461 36 H 6.804453 8.862828 3.348067 7.720369 8.114265 37 H 6.752601 8.984414 4.064770 5.637614 7.959299 38 H 7.925833 10.163886 5.828669 3.486415 8.952642 39 H 6.529130 8.519949 4.881245 3.491907 7.336477 40 H 5.057339 7.087944 2.508650 5.651563 6.104439 41 H 4.100110 4.290292 4.914602 10.616404 4.393598 42 H 7.039241 6.003038 8.269765 14.831892 6.964417 43 H 6.670858 5.986899 7.427304 14.625820 6.902122 44 H 3.257206 3.977300 4.061077 10.898555 4.124785 45 H 2.509434 4.196489 2.737830 9.140749 3.748455 46 H 5.573921 6.819370 2.963688 9.587294 6.547155 47 H 6.605472 7.829787 3.475027 10.541236 7.670729 48 H 6.033844 6.809996 4.161064 11.277636 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481448 17 C 7.152579 4.730160 4.783381 3.914721 4.694299 18 C 6.595220 4.327885 4.230247 3.663205 4.348723 19 C 10.230331 8.882761 8.860127 8.893532 9.232965 20 C 7.284062 5.294499 5.230217 4.917839 5.467518 21 C 8.259721 6.318194 6.466224 6.131150 6.767435 22 C 9.124393 7.394789 7.527900 7.325644 7.875347 23 C 9.120610 7.595168 7.562612 7.517965 7.907185 24 C 8.244754 6.768515 6.539464 6.571777 6.834384 25 C 7.283685 5.577553 5.289783 5.211592 5.526859 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632797 3.691468 28 C 4.168901 4.687580 3.803897 4.786315 4.704178 29 C 4.503645 5.044316 4.345678 5.136569 5.145629 30 C 4.233928 4.364590 3.844057 4.426538 4.674101 31 C 3.585345 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538694 33 H 1.080761 2.852962 3.508404 4.808386 5.814940 34 H 4.295599 2.645907 1.921543 2.493253 3.074592 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073351 5.684225 5.842373 4.953421 5.699917 37 H 8.504944 6.461487 6.755485 6.299476 7.055878 38 H 9.958035 8.250111 8.488259 8.260483 8.862089 39 H 8.495995 7.238713 6.887853 7.048131 7.168488 40 H 6.745913 5.109796 4.582073 4.582225 4.738117 41 H 3.809766 3.794614 2.720035 3.876127 3.841094 42 H 5.328231 6.089081 5.429933 6.190919 6.118173 43 H 4.911563 5.047596 4.693957 5.099723 5.387772 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960959 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720225 10.217204 6.712440 27 C 4.871202 7.219548 6.525796 10.442680 7.322251 28 C 6.131966 8.520192 7.885140 11.776860 8.707323 29 C 6.577224 8.976025 8.528788 12.829393 9.503761 30 C 5.863393 8.196857 7.934524 12.654992 9.048683 31 C 4.511670 6.824617 6.573915 11.416458 7.715002 32 H 6.717556 7.858981 6.955257 8.688551 7.011038 33 H 5.681829 7.573864 7.147675 11.152984 7.986326 34 H 2.438422 4.158147 3.134370 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940846 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679262 4.596060 2.151553 41 H 4.892629 7.118912 6.249191 9.674094 6.856981 42 H 7.645509 10.047786 9.609155 13.845687 10.576907 43 H 6.507028 8.756780 8.636388 13.551735 9.826343 44 H 3.372595 5.092175 4.961937 9.806318 6.069307 45 H 2.548819 3.861796 3.477729 8.049274 4.410258 46 H 2.756493 4.803649 4.175087 8.525127 5.056953 47 H 2.704896 4.535582 4.423419 9.433459 5.598575 48 H 3.435119 5.728400 5.400114 10.195732 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007545 8.961580 7.862370 6.660554 27 C 8.639135 9.535591 9.288872 8.078745 7.007691 28 C 10.025499 10.920467 10.649299 9.418998 8.374427 29 C 10.786264 11.782325 11.638442 10.462431 9.334671 30 C 10.268269 11.367151 11.386865 10.303462 9.083357 31 C 8.911383 10.036439 10.117918 9.085110 7.830564 32 H 7.761426 8.185165 7.909290 7.165183 6.686160 33 H 8.994891 9.944513 9.993466 9.095094 8.052671 34 H 5.046317 5.933760 5.780068 4.672027 3.486323 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970360 8.591797 7.330642 6.363147 42 H 11.865152 12.848927 12.675957 11.480411 10.375946 43 H 10.999977 12.151720 12.254727 11.216854 9.963311 44 H 7.014836 8.169442 8.490476 7.730022 6.501679 45 H 5.329030 6.429458 6.741458 6.042608 4.859309 46 H 6.421431 7.399888 7.262381 6.094713 4.867642 47 H 6.813355 7.961423 8.092917 7.109055 5.797986 48 H 7.821819 8.914317 8.894383 7.769389 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454289 6.250320 7.045520 7.114160 33 H 3.003863 3.439698 3.809146 3.825688 3.427341 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098644 36 H 7.272080 8.294960 9.591130 10.017106 9.193431 37 H 8.274172 9.081181 10.453939 11.100063 10.457239 38 H 9.982905 10.554113 11.939680 12.772538 12.313103 39 H 8.090877 8.121497 9.406835 10.543288 10.526765 40 H 5.850882 6.085925 7.431115 8.438504 8.276083 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452594 4.467016 5.684714 6.104645 5.407505 46 H 3.330279 3.687994 4.792464 5.498564 5.264549 47 H 4.011964 4.752239 5.686139 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904157 4.871772 0.000000 35 H 2.818476 7.099683 4.746423 3.496034 0.000000 36 H 7.823066 8.658702 8.503198 5.196764 5.216679 37 H 9.077271 8.223426 9.177931 5.574817 6.812904 38 H 10.968050 8.931120 10.784774 6.955780 8.937268 39 H 9.386356 7.220429 9.367242 4.969287 8.062792 40 H 7.080894 6.347614 7.469311 2.716917 5.603332 41 H 3.370826 5.078892 4.003750 3.170886 4.529640 42 H 3.392104 7.810196 4.588065 6.932725 6.068787 43 H 2.137154 7.923255 3.976930 6.554193 4.568837 44 H 2.783448 5.160957 2.709672 3.634151 2.581676 45 H 4.090474 4.596335 3.803750 2.544767 3.047868 46 H 4.263417 7.280267 6.127759 2.638604 3.063296 47 H 4.439473 8.510898 6.752211 3.891696 2.521596 48 H 3.086874 7.768240 5.615351 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743715 10.009864 7.271397 5.399482 42 H 11.085382 12.184622 13.843449 11.519447 9.460380 43 H 9.704464 11.105270 13.066685 11.492358 9.196623 44 H 5.979357 7.016393 8.971322 8.255865 6.075077 45 H 4.761633 5.419020 7.242105 6.629212 4.570213 46 H 5.819866 6.867585 8.431891 6.314250 3.972006 47 H 5.435425 7.015244 8.902931 7.514373 5.115281 48 H 6.733473 8.114481 9.912036 8.024179 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541885 7.159916 6.058752 1.774487 0.000000 46 H 3.526082 6.463852 6.099975 4.760914 4.392315 47 H 4.919927 6.935398 6.024055 4.927446 4.838894 48 H 3.562831 5.198340 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695222109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151452833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000004 -0.000009 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3334 925. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000231 -0.000003266 -0.000002238 2 9 -0.000000413 -0.000001504 -0.000000973 3 9 0.000002493 0.000003099 0.000001543 4 8 0.000000681 0.000000889 0.000000418 5 7 -0.000002142 0.000000731 0.000001044 6 7 -0.000002334 0.000001503 0.000001648 7 7 -0.000002856 0.000002370 0.000002361 8 7 0.000000417 -0.000001046 -0.000000714 9 7 -0.000000243 0.000001620 0.000001247 10 6 -0.000002860 0.000002341 0.000002442 11 6 -0.000002394 0.000001349 0.000001518 12 6 -0.000001517 -0.000000431 0.000000100 13 6 0.000000310 -0.000000005 -0.000000110 14 6 0.000000869 -0.000001376 -0.000001090 15 6 0.000002565 -0.000001041 -0.000001376 16 6 0.000000253 -0.000001638 -0.000001354 17 6 -0.000000446 -0.000002841 -0.000001850 18 6 -0.000000156 -0.000001603 -0.000001088 19 6 -0.000000289 0.000001145 0.000000801 20 6 -0.000000138 -0.000000923 -0.000000642 21 6 -0.000000995 -0.000001383 -0.000000757 22 6 -0.000000976 -0.000000767 -0.000000262 23 6 -0.000000243 0.000000428 0.000000339 24 6 0.000000566 0.000000937 0.000000481 25 6 0.000000625 0.000000228 0.000000063 26 6 0.000000730 0.000000300 0.000000057 27 6 0.000001402 0.000001543 0.000000714 28 6 0.000001793 0.000001937 0.000000946 29 6 0.000001497 0.000001215 0.000000482 30 6 0.000000744 0.000000047 -0.000000175 31 6 0.000000404 -0.000000401 -0.000000333 32 1 -0.000003183 0.000003149 0.000002996 33 1 -0.000002233 0.000000932 0.000001213 34 1 0.000000562 0.000000514 0.000000186 35 1 0.000000460 -0.000001991 -0.000001527 36 1 -0.000000910 -0.000003530 -0.000002245 37 1 -0.000001675 -0.000002273 -0.000001198 38 1 -0.000001686 -0.000001123 -0.000000374 39 1 0.000001226 0.000001825 0.000000984 40 1 0.000001279 0.000000640 0.000000142 41 1 0.000001673 0.000002136 0.000001068 42 1 0.000001775 0.000001582 0.000000666 43 1 0.000000430 -0.000000555 -0.000000516 44 1 -0.000001874 -0.000001020 -0.000000226 45 1 -0.000001801 -0.000000709 -0.000000060 46 1 0.000002941 -0.000000315 -0.000000974 47 1 0.000002985 -0.000001905 -0.000002083 48 1 0.000002918 -0.000000813 -0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001490 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 0.000000026 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 112 DE= 2.55D-11 DEPred=-8.72D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00283 0.00322 0.00353 0.00412 0.00853 Eigenvalues --- 0.01031 0.01168 0.01465 0.01633 0.01653 Eigenvalues --- 0.01818 0.01890 0.02041 0.02066 0.02125 Eigenvalues --- 0.02130 0.02154 0.02171 0.02182 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02240 0.02242 0.02293 0.02326 0.02487 Eigenvalues --- 0.02513 0.02574 0.03001 0.03377 0.04394 Eigenvalues --- 0.04622 0.04933 0.04981 0.05453 0.05536 Eigenvalues --- 0.05650 0.05891 0.06030 0.06272 0.07145 Eigenvalues --- 0.07464 0.08280 0.08764 0.09332 0.12607 Eigenvalues --- 0.14891 0.15291 0.15902 0.15932 0.15988 Eigenvalues --- 0.16002 0.16004 0.16008 0.16012 0.16025 Eigenvalues --- 0.16054 0.16073 0.16220 0.16833 0.18531 Eigenvalues --- 0.19268 0.19934 0.21800 0.22027 0.22134 Eigenvalues --- 0.22896 0.23000 0.23348 0.23572 0.23972 Eigenvalues --- 0.24498 0.24702 0.24916 0.24991 0.25013 Eigenvalues --- 0.25084 0.25692 0.25919 0.26110 0.26855 Eigenvalues --- 0.27329 0.28860 0.29238 0.30672 0.30906 Eigenvalues --- 0.31184 0.33164 0.33890 0.34433 0.34501 Eigenvalues --- 0.34632 0.34678 0.34778 0.35020 0.35316 Eigenvalues --- 0.35374 0.35391 0.35442 0.35480 0.35539 Eigenvalues --- 0.35671 0.36023 0.36046 0.36271 0.36920 Eigenvalues --- 0.40722 0.41386 0.41418 0.42613 0.42933 Eigenvalues --- 0.43259 0.44235 0.45423 0.46378 0.46527 Eigenvalues --- 0.46691 0.47010 0.47135 0.47443 0.47770 Eigenvalues --- 0.48009 0.48270 0.49100 0.50181 0.51075 Eigenvalues --- 0.52210 0.52833 0.54230 0.56054 0.59060 Eigenvalues --- 0.65759 0.67720 1.26764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.48207659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82611495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -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 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.724418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974797 6.693973 2 9 0 -2.038127 10.787587 2.824716 3 9 0 2.440942 9.512462 0.035166 4 8 0 1.047967 8.396773 4.481101 5 7 0 1.087945 11.138988 5.108310 6 7 0 2.083359 10.848640 5.971076 7 7 0 2.747609 12.428227 4.491604 8 7 0 -0.526357 7.362086 6.472248 9 7 0 3.815193 4.285611 11.925228 10 6 0 3.051656 11.648974 5.561533 11 6 0 1.503443 12.072350 4.231497 12 6 0 -0.148079 10.400038 5.135558 13 6 0 -0.088707 9.166193 4.191894 14 6 0 -1.387572 8.313194 4.362778 15 6 0 -1.368399 7.090118 3.438880 16 6 0 -1.515884 7.867164 5.790907 17 6 0 -2.201037 7.295014 8.054204 18 6 0 -0.886083 7.039122 7.760470 19 6 0 3.019300 4.756720 11.220317 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087276 6.431123 10.051186 22 6 0 0.859984 5.870685 10.893295 23 6 0 2.038729 5.334189 10.354919 24 6 0 2.256666 5.367991 8.970767 25 6 0 1.300296 5.927595 8.137030 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189588 9.340263 2.017448 28 6 0 1.330595 9.824671 0.724674 29 6 0 0.366469 10.621248 0.122430 30 6 0 -0.777357 10.936645 0.850034 31 6 0 -0.915589 10.450052 2.140770 32 1 0 4.011457 11.675336 6.058968 33 1 0 0.873587 12.455468 3.441214 34 1 0 0.878916 7.970454 5.343520 35 1 0 -2.246653 8.942983 4.115819 36 1 0 -2.738714 7.101026 8.971623 37 1 0 -0.983912 6.867233 10.480749 38 1 0 0.701026 5.852565 11.966629 39 1 0 3.171255 4.953710 8.558865 40 1 0 1.460918 5.950239 7.064511 41 1 0 1.965239 8.729726 2.462909 42 1 0 0.512650 10.983699 -0.889366 43 1 0 -1.563615 11.555344 0.430267 44 1 0 -0.969563 11.061135 4.855776 45 1 0 -0.295172 10.072933 6.166294 46 1 0 -0.483388 6.483234 3.642200 47 1 0 -2.259510 6.476103 3.593538 48 1 0 -1.340542 7.402891 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629169 4.240705 4.790771 0.000000 5 N 5.404231 3.887236 5.496633 2.813314 0.000000 6 N 5.880670 5.185553 6.094938 3.050199 1.348895 7 N 7.594305 5.326676 5.334376 4.375102 2.190194 8 N 2.554237 5.227236 7.407091 2.741120 4.327966 9 N 9.347171 12.623643 13.060708 8.942830 10.043755 10 C 7.166390 5.842777 5.956374 3.969750 2.078860 11 C 6.565018 4.021488 5.004111 3.712092 1.346330 12 C 4.052355 3.010393 5.788335 2.423202 1.440328 13 C 4.016548 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901186 2.439844 3.830028 15 C 3.745349 3.807493 5.653680 2.938094 5.021351 16 C 1.737269 4.195223 7.175795 2.927355 4.236826 17 C 1.715935 6.290640 9.527330 4.953480 5.854215 18 C 2.542637 6.303956 8.767373 4.042032 5.266843 19 C 8.187102 11.508042 12.167958 7.909056 9.045447 20 C 3.981205 7.579403 9.442988 4.702160 5.955626 21 C 4.702655 8.660627 10.779944 6.014848 6.926555 22 C 6.077075 9.883164 11.561182 6.894395 7.827709 23 C 6.762002 10.152057 11.140783 6.697968 7.882043 24 C 6.290517 9.251552 9.851678 5.549016 7.041938 25 C 4.973160 7.936326 8.932668 4.418860 6.031323 26 C 5.250953 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641935 3.577593 28 C 7.600968 4.084810 1.343788 4.028588 4.582856 29 C 7.841915 3.621063 2.353818 4.940723 5.064344 30 C 6.917147 2.347579 3.612445 4.792433 4.653301 31 C 5.584532 1.357130 4.071725 3.680850 3.646241 32 H 7.950021 6.917077 6.590200 4.692645 3.120632 33 H 6.755087 3.411741 4.766450 4.193421 2.135012 34 H 4.103579 4.773861 5.744244 0.976776 3.184120 35 H 2.854104 2.261193 6.240960 3.359508 4.114245 36 H 2.453040 7.201807 10.606796 6.015206 6.773008 37 H 4.428905 8.665759 11.306505 6.516425 7.169629 38 H 6.780368 10.743928 12.600872 7.913690 8.667901 39 H 7.116238 9.698054 9.693762 5.743796 7.382695 40 H 4.909275 7.322507 7.941132 3.581908 5.557782 41 H 6.564034 4.515820 2.594784 2.241728 3.684065 42 H 8.880976 4.509914 2.595691 5.985037 6.027205 43 H 7.355698 2.558905 4.512865 5.762481 5.393348 44 H 4.124468 2.311247 6.104770 3.362980 2.074409 45 H 3.460569 3.835983 6.737298 2.730094 2.041768 46 H 4.225128 4.648972 5.544243 2.590451 5.127827 47 H 3.521551 4.385087 6.631421 3.926340 5.936538 48 H 4.645036 3.482841 4.929884 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383816 6.348826 0.000000 9 N 9.029092 11.077034 7.618972 0.000000 10 C 1.321310 1.358097 5.657649 9.762106 0.000000 11 C 2.204519 1.319944 5.597110 11.187984 2.084516 12 C 2.424593 3.593499 3.340507 9.959586 3.461156 13 C 3.273223 4.333057 2.940468 9.943086 4.231075 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696765 6.822401 3.159798 10.332134 6.695201 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943376 7.970639 2.304699 7.761208 7.263688 18 C 5.150916 7.275414 1.375945 6.857771 6.449174 19 C 8.095802 10.207910 6.473312 1.162879 8.917738 20 C 5.511321 7.742273 2.454619 5.390908 6.720176 21 C 6.393231 8.655102 3.724014 4.831616 7.565438 22 C 7.106681 9.356609 4.867430 3.508648 8.162091 23 C 7.044802 9.230729 5.076137 2.592529 7.992440 24 C 6.250255 8.375611 4.238423 3.511323 7.190663 25 C 5.433344 7.592237 2.857608 4.834383 6.514187 26 C 3.988641 4.244573 4.400542 11.270058 4.569798 27 C 4.324951 4.252575 5.167485 11.428360 4.621470 28 C 5.398139 4.793349 6.522822 12.739969 5.448426 29 C 6.099679 5.293834 7.193015 13.832571 6.152259 30 C 5.866559 5.283108 6.667066 13.710860 6.112854 31 C 4.880964 4.781068 5.333736 12.494648 5.373832 32 H 2.099694 2.149602 6.274287 9.437137 1.081367 33 H 3.231972 2.148492 6.090119 12.139937 3.144864 34 H 3.182524 4.908107 1.902349 8.094360 4.277831 35 H 5.081585 6.101704 3.318345 10.928127 6.122463 36 H 6.804431 8.862809 3.348067 7.720365 8.114243 37 H 6.752547 8.984362 4.064765 5.637615 7.959242 38 H 7.925797 10.163849 5.828666 3.486415 8.952602 39 H 6.529193 8.520006 4.881248 3.491906 7.336543 40 H 5.057406 7.088000 2.508654 5.651563 6.104504 41 H 4.100120 4.290293 4.914600 10.616400 4.393607 42 H 7.039250 6.003044 8.269763 14.831891 6.964427 43 H 6.670863 5.986905 7.427304 14.625823 6.902129 44 H 3.257205 3.977302 4.061081 10.898567 4.124785 45 H 2.509431 4.196488 2.737836 9.140761 3.748453 46 H 5.573923 6.819367 2.963679 9.587278 6.547156 47 H 6.605474 7.829786 3.475019 10.541221 7.670730 48 H 6.033847 6.809996 4.161058 11.277623 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152566 4.730149 4.783376 3.914722 4.694304 18 C 6.595215 4.327882 4.230244 3.663204 4.348721 19 C 10.230341 8.882771 8.860129 8.893530 9.232953 20 C 7.284062 5.294501 5.230216 4.917837 5.467512 21 C 8.259698 6.318178 6.466212 6.131146 6.767433 22 C 9.124376 7.394779 7.527891 7.325641 7.875342 23 C 9.120617 7.595175 7.562613 7.517963 7.907175 24 C 8.244784 6.768539 6.539475 6.571778 6.834369 25 C 7.283713 5.577577 5.289796 5.211593 5.526845 26 C 3.187779 2.501882 1.520215 2.534913 3.003670 27 C 3.530554 3.554587 2.528351 3.632795 3.691466 28 C 4.168902 4.687582 3.803897 4.786314 4.704175 29 C 4.503647 5.044318 4.345678 5.136568 5.145628 30 C 4.233930 4.364591 3.844057 4.426537 4.674101 31 C 3.585346 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156851 6.582597 7.538696 33 H 1.080761 2.852962 3.508399 4.808383 5.814936 34 H 4.295600 2.645911 1.921543 2.493250 3.074585 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073336 5.684212 5.842367 4.953422 5.699923 37 H 8.504900 6.461454 6.755464 6.299469 7.055879 38 H 9.958005 8.250092 8.488245 8.260478 8.862086 39 H 8.496043 7.238750 6.887873 7.048134 7.168469 40 H 6.745963 5.109837 4.582098 4.582228 4.738097 41 H 3.809763 3.794616 2.720035 3.876125 3.841091 42 H 5.328233 6.089083 5.429933 6.190917 6.118172 43 H 4.911566 5.047597 4.693958 5.099722 5.387773 44 H 2.743727 1.090947 2.192591 2.822935 4.235049 45 H 3.313024 1.091353 2.182443 2.746395 4.181840 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217949 5.720222 10.217204 6.712438 27 C 4.871200 7.219544 6.525792 10.442678 7.322248 28 C 6.131965 8.520188 7.885136 11.776858 8.707320 29 C 6.577223 8.976022 8.528785 12.829392 9.503758 30 C 5.863392 8.196854 7.934522 12.654994 9.048682 31 C 4.511669 6.824613 6.573913 11.416460 7.715001 32 H 6.717554 7.858961 6.955249 8.688564 7.011035 33 H 5.681827 7.573855 7.147671 11.152993 7.986326 34 H 2.438420 4.158141 3.134366 7.031790 3.726185 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674090 6.856977 42 H 7.645507 10.047783 9.609152 13.845685 10.576904 43 H 6.507027 8.756777 8.636387 13.551737 9.826342 44 H 3.372593 5.092165 4.961935 9.806328 6.069309 45 H 2.548817 3.861782 3.477726 8.049286 4.410261 46 H 2.756492 4.803653 4.175083 8.525112 5.056944 47 H 2.704896 4.535591 4.423417 9.433445 5.598569 48 H 3.435119 5.728405 5.400111 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973709 9.007536 8.961579 7.862379 6.660564 27 C 8.639122 9.535579 9.288870 8.078753 7.007699 28 C 10.025485 10.920455 10.649296 9.419005 8.374434 29 C 10.786252 11.782315 11.638440 10.462439 9.334679 30 C 10.268259 11.367143 11.386866 10.303471 9.083366 31 C 8.911373 10.036431 10.117920 9.085120 7.830574 32 H 7.761391 8.185137 7.909299 7.165226 6.686200 33 H 8.994871 9.944498 9.993472 9.095119 8.052695 34 H 5.046304 5.933750 5.780068 4.672037 3.486335 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190137 8.970346 8.591793 7.330649 6.363155 42 H 11.865140 12.848916 12.675955 11.480418 10.375953 43 H 10.999968 12.151713 12.254729 11.216863 9.963320 44 H 7.014822 8.169434 8.490484 7.730045 6.501702 45 H 5.329014 6.429448 6.741467 6.042634 4.859336 46 H 6.421426 7.399881 7.262367 6.094694 4.867624 47 H 6.813358 7.961421 8.092905 7.109034 5.797966 48 H 7.821816 8.914311 8.894372 7.769375 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454300 6.250334 7.045532 7.114169 33 H 3.003857 3.439690 3.809139 3.825684 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045831 5.007389 5.058867 4.098643 36 H 7.272075 8.294956 9.591126 10.017103 9.193428 37 H 8.274151 9.081159 10.453917 11.100042 10.457220 38 H 9.982890 10.554096 11.939663 12.772522 12.313090 39 H 8.090895 8.121514 9.406851 10.543304 10.526782 40 H 5.850903 6.085945 7.431134 8.438521 8.276101 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959728 4.887287 4.937919 4.012283 45 H 3.452595 4.467017 5.684715 6.104647 5.407506 46 H 3.330280 3.687992 4.792463 5.498564 5.264550 47 H 4.011964 4.752237 5.686136 6.010540 5.442429 48 H 2.666319 3.208602 3.972328 4.292070 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904164 4.871770 0.000000 35 H 2.818476 7.099684 4.746423 3.496033 0.000000 36 H 7.823063 8.658677 8.503187 5.196757 5.216681 37 H 9.077252 8.223364 9.177893 5.574795 6.812898 38 H 10.968037 8.931073 10.784748 6.955765 8.937266 39 H 9.386374 7.220504 9.367283 4.969306 8.062796 40 H 7.080913 6.347685 7.469353 2.716948 5.603337 41 H 3.370826 5.078904 4.003740 3.170885 4.529639 42 H 3.392104 7.810209 4.588061 6.932724 6.068785 43 H 2.137154 7.923263 3.976930 6.554193 4.568836 44 H 2.783450 5.160957 2.709677 3.634155 2.581678 45 H 4.090474 4.596333 3.803752 2.544771 3.047869 46 H 4.263418 7.280270 6.127753 2.638596 3.063296 47 H 4.439474 8.510899 6.752207 3.891690 2.521595 48 H 3.086876 7.768244 5.615346 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743691 10.009844 7.271413 5.399503 42 H 11.085379 12.184601 13.843433 11.519463 9.460396 43 H 9.704461 11.105252 13.066673 11.492374 9.196640 44 H 5.979344 7.016362 8.971304 8.255900 6.075114 45 H 4.761617 5.418984 7.242086 6.629250 4.570257 46 H 5.819872 6.867585 8.431886 6.314226 3.971980 47 H 5.435436 7.015255 8.902934 7.514344 5.115249 48 H 6.733479 8.114480 9.912032 8.024162 5.638472 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933769 4.492468 0.000000 45 H 4.541886 7.159917 6.058753 1.774487 0.000000 46 H 3.526079 6.463851 6.099976 4.760915 4.392313 47 H 4.919924 6.935396 6.024055 4.927447 4.838893 48 H 3.562826 5.198339 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696029139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152259761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000004 0.000008 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000283 -0.000003241 -0.000002120 2 9 -0.000000240 -0.000001575 -0.000001035 3 9 0.000002580 0.000003068 0.000001496 4 8 0.000000817 0.000000794 0.000000333 5 7 -0.000002044 0.000000859 0.000000988 6 7 -0.000002420 0.000001452 0.000001611 7 7 -0.000002861 0.000002479 0.000002381 8 7 0.000000409 -0.000000975 -0.000000827 9 7 -0.000000308 0.000001682 0.000001188 10 6 -0.000002829 0.000002286 0.000002394 11 6 -0.000002437 0.000001202 0.000001595 12 6 -0.000001487 -0.000000438 0.000000107 13 6 0.000000257 0.000000033 -0.000000126 14 6 0.000000759 -0.000001469 -0.000001130 15 6 0.000002565 -0.000000992 -0.000001325 16 6 0.000000449 -0.000001716 -0.000001299 17 6 -0.000000649 -0.000002804 -0.000001967 18 6 -0.000000132 -0.000001603 -0.000001043 19 6 -0.000000349 0.000001159 0.000000752 20 6 -0.000000156 -0.000000914 -0.000000559 21 6 -0.000000985 -0.000001441 -0.000000656 22 6 -0.000000886 -0.000000824 -0.000000349 23 6 -0.000000224 0.000000416 0.000000401 24 6 0.000000681 0.000000888 0.000000732 25 6 0.000000657 0.000000280 -0.000000012 26 6 0.000000554 0.000000387 0.000000126 27 6 0.000001558 0.000001511 0.000000657 28 6 0.000001724 0.000001990 0.000000949 29 6 0.000001444 0.000001236 0.000000485 30 6 0.000000778 0.000000015 -0.000000128 31 6 0.000000170 -0.000000263 -0.000000315 32 1 -0.000003155 0.000003151 0.000002999 33 1 -0.000002242 0.000000933 0.000001218 34 1 0.000000560 0.000000511 0.000000294 35 1 0.000000464 -0.000001947 -0.000001520 36 1 -0.000000941 -0.000003520 -0.000002254 37 1 -0.000001669 -0.000002332 -0.000001201 38 1 -0.000001716 -0.000001136 -0.000000418 39 1 0.000001220 0.000001865 0.000000946 40 1 0.000001311 0.000000650 0.000000093 41 1 0.000001704 0.000002094 0.000001073 42 1 0.000001772 0.000001578 0.000000678 43 1 0.000000473 -0.000000578 -0.000000509 44 1 -0.000001896 -0.000001018 -0.000000287 45 1 -0.000001837 -0.000000698 -0.000000023 46 1 0.000002955 -0.000000329 -0.000000973 47 1 0.000002978 -0.000001902 -0.000002091 48 1 0.000002910 -0.000000803 -0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000046 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 113 DE= -1.09D-11 DEPred=-6.72D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00282 0.00327 0.00387 0.00408 0.00862 Eigenvalues --- 0.01025 0.01157 0.01458 0.01648 0.01657 Eigenvalues --- 0.01822 0.01891 0.02044 0.02066 0.02125 Eigenvalues --- 0.02131 0.02152 0.02171 0.02184 0.02191 Eigenvalues --- 0.02194 0.02199 0.02217 0.02219 0.02223 Eigenvalues --- 0.02239 0.02242 0.02288 0.02327 0.02488 Eigenvalues --- 0.02511 0.02569 0.03001 0.03372 0.04355 Eigenvalues --- 0.04658 0.04919 0.04977 0.05458 0.05536 Eigenvalues --- 0.05647 0.05900 0.06012 0.06271 0.07078 Eigenvalues --- 0.07458 0.08280 0.08796 0.09317 0.12602 Eigenvalues --- 0.14861 0.15375 0.15901 0.15930 0.15987 Eigenvalues --- 0.16002 0.16004 0.16008 0.16012 0.16027 Eigenvalues --- 0.16050 0.16072 0.16236 0.16842 0.18524 Eigenvalues --- 0.19242 0.19987 0.21747 0.22031 0.22142 Eigenvalues --- 0.22841 0.22996 0.23335 0.23572 0.23969 Eigenvalues --- 0.24615 0.24690 0.24916 0.24997 0.25009 Eigenvalues --- 0.25081 0.25694 0.25918 0.26129 0.26850 Eigenvalues --- 0.27400 0.28914 0.29309 0.30669 0.30903 Eigenvalues --- 0.31169 0.33202 0.33874 0.34434 0.34501 Eigenvalues --- 0.34632 0.34683 0.34792 0.35018 0.35315 Eigenvalues --- 0.35373 0.35391 0.35442 0.35479 0.35546 Eigenvalues --- 0.35671 0.36022 0.36051 0.36270 0.36927 Eigenvalues --- 0.40729 0.41361 0.41511 0.42645 0.42931 Eigenvalues --- 0.43351 0.44219 0.45421 0.46443 0.46522 Eigenvalues --- 0.46774 0.47013 0.47165 0.47438 0.47753 Eigenvalues --- 0.48000 0.48291 0.49083 0.50148 0.51084 Eigenvalues --- 0.52346 0.52834 0.54201 0.56070 0.59060 Eigenvalues --- 0.65757 0.67716 1.26801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.29787569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.81851916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 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0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 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=-1.191790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974781 6.693969 2 9 0 -2.038122 10.787595 2.824723 3 9 0 2.440933 9.512456 0.035159 4 8 0 1.047964 8.396762 4.481095 5 7 0 1.087959 11.138978 5.108305 6 7 0 2.083379 10.848619 5.971061 7 7 0 2.747623 12.428214 4.491594 8 7 0 -0.526358 7.362092 6.472252 9 7 0 3.815199 4.285639 11.925239 10 6 0 3.051676 11.648952 5.561515 11 6 0 1.503454 12.072345 4.231496 12 6 0 -0.148068 10.400034 5.135558 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387576 8.313199 4.362780 15 6 0 -1.368415 7.090125 3.438879 16 6 0 -1.515886 7.867165 5.790909 17 6 0 -2.201045 7.294997 8.054200 18 6 0 -0.886088 7.039118 7.760471 19 6 0 3.019303 4.756741 11.220326 20 6 0 0.115066 6.461041 8.663562 21 6 0 -0.087299 6.431086 10.051185 22 6 0 0.859963 5.870655 10.893296 23 6 0 2.038731 5.334202 10.354926 24 6 0 2.256688 5.368041 8.970778 25 6 0 1.300315 5.927638 8.137039 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189584 9.340259 2.017444 28 6 0 1.330589 9.824669 0.724670 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777357 10.936652 0.850038 31 6 0 -0.915588 10.450056 2.140774 32 1 0 4.011482 11.675305 6.058942 33 1 0 0.873593 12.455471 3.441221 34 1 0 0.878916 7.970451 5.343518 35 1 0 -2.246654 8.942994 4.115827 36 1 0 -2.738726 7.101002 8.971615 37 1 0 -0.983954 6.867161 10.480745 38 1 0 0.700989 5.852506 11.966627 39 1 0 3.171294 4.953794 8.558880 40 1 0 1.460953 5.950310 7.064524 41 1 0 1.965233 8.729717 2.462901 42 1 0 0.512645 10.983704 -0.889365 43 1 0 -1.563613 11.555356 0.430275 44 1 0 -0.969550 11.061136 4.855779 45 1 0 -0.295161 10.072930 6.166295 46 1 0 -0.483407 6.483235 3.642194 47 1 0 -2.259529 6.476115 3.593540 48 1 0 -1.340561 7.402900 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878595 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240705 4.790771 0.000000 5 N 5.404251 3.887236 5.496629 2.813315 0.000000 6 N 5.880693 5.185551 6.094925 3.050194 1.348895 7 N 7.594325 5.326674 5.334371 4.375107 2.190194 8 N 2.554237 5.227234 7.407095 2.741120 4.327960 9 N 9.347172 12.623636 13.060713 8.942830 10.043739 10 C 7.166412 5.842775 5.956361 3.969750 2.078860 11 C 6.565036 4.021486 5.004112 3.712099 1.346330 12 C 4.052373 3.010393 5.788333 2.423203 1.440328 13 C 4.016555 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439843 3.830028 15 C 3.745337 3.807490 5.653683 2.938095 5.021351 16 C 1.737269 4.195223 7.175796 2.927355 4.236829 17 C 1.715935 6.290645 9.527335 4.953486 5.854232 18 C 2.542637 6.303957 8.767378 4.042036 5.266849 19 C 8.187103 11.508037 12.167962 7.909057 9.045432 20 C 3.981206 7.579402 9.442994 4.702164 5.955625 21 C 4.702655 8.660637 10.779962 6.014866 6.926582 22 C 6.077075 9.883171 11.561199 6.894409 7.827728 23 C 6.762003 10.152053 11.140788 6.697969 7.882032 24 C 6.290519 9.251538 9.851671 5.549002 7.041899 25 C 4.973162 7.936312 8.932659 4.418844 6.031285 26 C 5.250959 2.377754 3.626516 2.353828 2.971197 27 C 6.422950 3.628301 2.350528 2.641935 3.577589 28 C 7.600971 4.084809 1.343788 4.028588 4.582852 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917151 2.347579 3.612445 4.792433 4.653298 31 C 5.584538 1.357130 4.071725 3.680850 3.646239 32 H 7.950045 6.917074 6.590182 4.692642 3.120632 33 H 6.755101 3.411739 4.766461 4.193431 2.135012 34 H 4.103585 4.773861 5.744245 0.976776 3.184115 35 H 2.854103 2.261192 6.240963 3.359508 4.114244 36 H 2.453039 7.201812 10.606801 6.015212 6.773029 37 H 4.428904 8.665781 11.306534 6.516454 7.169683 38 H 6.780367 10.743940 12.600896 7.913711 8.667936 39 H 7.116241 9.698031 9.693743 5.743770 7.382632 40 H 4.909280 7.322484 7.941109 3.581870 5.557715 41 H 6.564038 4.515821 2.594784 2.241729 3.684062 42 H 8.880979 4.509914 2.595691 5.985037 6.027201 43 H 7.355703 2.558905 4.512865 5.762481 5.393345 44 H 4.124488 2.311246 6.104767 3.362981 2.074408 45 H 3.460591 3.835983 6.737296 2.730095 2.041769 46 H 4.225117 4.648970 5.544245 2.590451 5.127828 47 H 3.521531 4.385084 6.631425 3.926340 5.936538 48 H 4.645025 3.482837 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348823 0.000000 9 N 9.029072 11.077018 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762086 0.000000 11 C 2.204519 1.319944 5.597107 11.187968 2.084516 12 C 2.424593 3.593499 3.340501 9.959572 3.461156 13 C 3.273219 4.333059 2.940466 9.943082 4.231073 14 C 4.589385 5.835223 2.469042 10.024015 5.680773 15 C 5.696763 6.822403 3.159806 10.332149 6.695200 16 C 4.677203 6.377217 1.303263 8.881318 5.934405 17 C 5.943398 7.970658 2.304699 7.761209 7.263710 18 C 5.150924 7.275422 1.375945 6.857772 6.449183 19 C 8.095784 10.207896 6.473313 1.162879 8.917722 20 C 5.511321 7.742275 2.454619 5.390909 6.720178 21 C 6.393266 8.655136 3.724018 4.831616 7.565476 22 C 7.106706 9.356635 4.867432 3.508647 8.162120 23 C 7.044789 9.230720 5.076138 2.592529 7.992429 24 C 6.250206 8.375569 4.238421 3.511323 7.190614 25 C 5.433296 7.592198 2.857605 4.834383 6.514141 26 C 3.988634 4.244572 4.400542 11.270057 4.569792 27 C 4.324940 4.252573 5.167487 11.428361 4.621461 28 C 5.398127 4.793344 6.522824 12.739971 5.448414 29 C 6.099669 5.293828 7.193016 13.832571 6.152249 30 C 5.866552 5.283103 6.667066 13.710858 6.112846 31 C 4.880959 4.781065 5.333735 12.494645 5.373827 32 H 2.099694 2.149602 6.274283 9.437115 1.081367 33 H 3.231972 2.148492 6.090117 12.139924 3.144864 34 H 3.182514 4.908105 1.902350 8.094359 4.277824 35 H 5.081583 6.101702 3.318344 10.928126 6.122461 36 H 6.804458 8.862833 3.348067 7.720369 8.114271 37 H 6.752614 8.984426 4.064772 5.637614 7.959313 38 H 7.925841 10.163895 5.828670 3.486415 8.952652 39 H 6.529114 8.519934 4.881244 3.491907 7.336460 40 H 5.057322 7.087929 2.508649 5.651562 6.104422 41 H 4.100108 4.290293 4.914603 10.616404 4.393598 42 H 7.039240 6.003038 8.269765 14.831892 6.964416 43 H 6.670857 5.986899 7.427304 14.625819 6.902122 44 H 3.257206 3.977299 4.061075 10.898553 4.124785 45 H 2.509434 4.196489 2.737829 9.140746 3.748456 46 H 5.573920 6.819371 2.963691 9.587297 6.547155 47 H 6.605471 7.829787 3.475028 10.541239 7.670729 48 H 6.033843 6.809997 4.161066 11.277639 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805031 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152582 4.730163 4.783382 3.914721 4.694298 18 C 6.595221 4.327886 4.230247 3.663205 4.348724 19 C 10.230328 8.882759 8.860126 8.893532 9.232967 20 C 7.284062 5.294499 5.230217 4.917839 5.467520 21 C 8.259726 6.318198 6.466227 6.131151 6.767435 22 C 9.124397 7.394792 7.527902 7.325645 7.875348 23 C 9.120608 7.595166 7.562611 7.517966 7.907188 24 C 8.244747 6.768509 6.539461 6.571777 6.834388 25 C 7.283677 5.577547 5.289780 5.211592 5.526862 26 C 3.187782 2.501881 1.520215 2.534914 3.003670 27 C 3.530557 3.554585 2.528351 3.632796 3.691468 28 C 4.168903 4.687580 3.803897 4.786315 4.704177 29 C 4.503646 5.044317 4.345678 5.136569 5.145629 30 C 4.233929 4.364590 3.844057 4.426538 4.674101 31 C 3.585345 3.091977 2.557174 3.118693 3.630326 32 H 3.128483 4.447563 5.156848 6.582595 7.538694 33 H 1.080761 2.852962 3.508405 4.808386 5.814941 34 H 4.295599 2.645906 1.921542 2.493253 3.074593 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073355 5.684228 5.842374 4.953421 5.699915 37 H 8.504955 6.461495 6.755491 6.299478 7.055877 38 H 9.958042 8.250116 8.488263 8.260484 8.862089 39 H 8.495982 7.238703 6.887848 7.048131 7.168492 40 H 6.745900 5.109785 4.582066 4.582224 4.738122 41 H 3.809767 3.794614 2.720035 3.876127 3.841094 42 H 5.328232 6.089081 5.429933 6.190918 6.118173 43 H 4.911563 5.047596 4.693957 5.099723 5.387772 44 H 2.743723 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960960 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033515 2.501027 3.717701 1.402621 22 C 5.972024 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798386 24 C 5.530778 4.942131 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217203 6.712440 27 C 4.871202 7.219549 6.525796 10.442680 7.322252 28 C 6.131966 8.520193 7.885140 11.776860 8.707324 29 C 6.577224 8.976026 8.528788 12.829393 9.503761 30 C 5.863393 8.196858 7.934524 12.654992 9.048683 31 C 4.511670 6.824618 6.573916 11.416457 7.715002 32 H 6.717557 7.858985 6.955258 8.688547 7.011038 33 H 5.681830 7.573867 7.147676 11.152982 7.986326 34 H 2.438422 4.158148 3.134371 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940846 37 H 4.824679 2.748177 2.727460 4.585512 2.162159 38 H 6.863883 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882003 4.631239 2.673055 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892629 7.118912 6.249192 9.674094 6.856982 42 H 7.645509 10.047787 9.609156 13.845686 10.576907 43 H 6.507028 8.756781 8.636389 13.551734 9.826343 44 H 3.372596 5.092179 4.961938 9.806315 6.069306 45 H 2.548820 3.861799 3.477730 8.049272 4.410257 46 H 2.756492 4.803648 4.175088 8.525130 5.056955 47 H 2.704895 4.535579 4.423419 9.433462 5.598576 48 H 3.435119 5.728399 5.400114 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973723 9.007548 8.961580 7.862367 6.660551 27 C 8.639139 9.535594 9.288873 8.078743 7.007688 28 C 10.025502 10.920470 10.649300 9.418996 8.374424 29 C 10.786267 11.782328 11.638442 10.462429 9.334668 30 C 10.268272 11.367153 11.386865 10.303460 9.083355 31 C 8.911386 10.036441 10.117918 9.085107 7.830562 32 H 7.761433 8.185171 7.909287 7.165171 6.686150 33 H 8.994896 9.944516 9.993464 9.095087 8.052664 34 H 5.046320 5.933762 5.780068 4.672024 3.486319 35 H 6.797129 8.063772 8.385360 7.525352 6.151707 36 H 2.940123 4.261123 5.278184 5.287468 4.288024 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190155 8.970363 8.591797 7.330639 6.363144 42 H 11.865155 12.848930 12.675957 11.480409 10.375943 43 H 10.999980 12.151722 12.254727 11.216852 9.963308 44 H 7.014840 8.169444 8.490474 7.730017 6.501674 45 H 5.329034 6.429461 6.741456 6.042602 4.859302 46 H 6.421432 7.399890 7.262384 6.094718 4.867647 47 H 6.813354 7.961423 8.092920 7.109061 5.797992 48 H 7.821820 8.914318 8.894385 7.769393 6.492927 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454288 6.250319 7.045519 7.114160 33 H 3.003865 3.439701 3.809149 3.825691 3.427343 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759085 4.045833 5.007391 5.058869 4.098644 36 H 7.272081 8.294961 9.591130 10.017107 9.193432 37 H 8.274177 9.081187 10.453945 11.100068 10.457245 38 H 9.982909 10.554117 11.939684 12.772542 12.313107 39 H 8.090872 8.121492 9.406830 10.543283 10.526760 40 H 5.850876 6.085919 7.431110 8.438498 8.276078 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937917 4.012280 45 H 3.452594 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687994 4.792464 5.498564 5.264548 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208606 3.972331 4.292071 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904156 4.871773 0.000000 35 H 2.818477 7.099682 4.746423 3.496034 0.000000 36 H 7.823068 8.658708 8.503201 5.196765 5.216679 37 H 9.077276 8.223441 9.177940 5.574822 6.812905 38 H 10.968053 8.931131 10.784780 6.955783 8.937269 39 H 9.386352 7.220410 9.367231 4.969282 8.062791 40 H 7.080888 6.347596 7.469300 2.716909 5.603331 41 H 3.370826 5.078891 4.003753 3.170887 4.529641 42 H 3.392104 7.810195 4.588067 6.932725 6.068787 43 H 2.137154 7.923255 3.976931 6.554193 4.568837 44 H 2.783448 5.160957 2.709671 3.634151 2.581676 45 H 4.090474 4.596336 3.803750 2.544766 3.047868 46 H 4.263416 7.280267 6.127760 2.638605 3.063296 47 H 4.439473 8.510897 6.752211 3.891697 2.521595 48 H 3.086873 7.768240 5.615352 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326238 0.000000 38 H 4.728687 2.465036 0.000000 39 H 6.301522 4.961917 4.303815 0.000000 40 H 4.753776 4.299855 4.961625 2.480204 0.000000 41 H 8.194101 8.743720 10.009868 7.271392 5.399475 42 H 11.085383 12.184627 13.843453 11.519443 9.460375 43 H 9.704465 11.105275 13.066688 11.492353 9.196619 44 H 5.979361 7.016401 8.971326 8.255857 6.075067 45 H 4.761637 5.419029 7.242110 6.629202 4.570202 46 H 5.819865 6.867585 8.431892 6.314256 3.972012 47 H 5.435422 7.015241 8.902929 7.514380 5.115290 48 H 6.733471 8.114481 9.912036 8.024183 5.638493 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526082 6.463851 6.099974 4.760914 4.392315 47 H 4.919927 6.935398 6.024054 4.927445 4.838894 48 H 3.562831 5.198340 4.597860 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695016404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151247176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000005 -0.000010 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3100 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 561. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000162 -0.000003261 -0.000002288 2 9 -0.000000377 -0.000001526 -0.000001009 3 9 0.000002513 0.000003097 0.000001516 4 8 0.000000678 0.000000907 0.000000407 5 7 -0.000002167 0.000000782 0.000001007 6 7 -0.000002262 0.000001538 0.000001709 7 7 -0.000002898 0.000002386 0.000002404 8 7 0.000000382 -0.000001051 -0.000000732 9 7 -0.000000269 0.000001632 0.000001218 10 6 -0.000002894 0.000002279 0.000002396 11 6 -0.000002305 0.000001348 0.000001517 12 6 -0.000001559 -0.000000550 0.000000073 13 6 0.000000380 0.000000077 -0.000000159 14 6 0.000000767 -0.000001499 -0.000001007 15 6 0.000002578 -0.000000974 -0.000001340 16 6 0.000000182 -0.000001572 -0.000001395 17 6 -0.000000516 -0.000002824 -0.000001858 18 6 -0.000000053 -0.000001630 -0.000001057 19 6 -0.000000144 0.000001073 0.000000943 20 6 -0.000000091 -0.000000950 -0.000000652 21 6 -0.000001050 -0.000001344 -0.000000825 22 6 -0.000001028 -0.000000748 -0.000000223 23 6 -0.000000253 0.000000425 0.000000291 24 6 0.000000561 0.000000953 0.000000385 25 6 0.000000570 0.000000248 0.000000054 26 6 0.000000750 0.000000289 0.000000023 27 6 0.000001377 0.000001557 0.000000718 28 6 0.000001795 0.000001901 0.000001049 29 6 0.000001524 0.000001220 0.000000428 30 6 0.000000709 0.000000058 -0.000000149 31 6 0.000000390 -0.000000413 -0.000000224 32 1 -0.000003194 0.000003157 0.000002987 33 1 -0.000002242 0.000000929 0.000001202 34 1 0.000000568 0.000000518 0.000000187 35 1 0.000000480 -0.000001990 -0.000001532 36 1 -0.000000915 -0.000003545 -0.000002217 37 1 -0.000001677 -0.000002263 -0.000001193 38 1 -0.000001687 -0.000001121 -0.000000326 39 1 0.000001239 0.000001810 0.000000986 40 1 0.000001279 0.000000635 0.000000159 41 1 0.000001655 0.000002148 0.000001061 42 1 0.000001771 0.000001592 0.000000648 43 1 0.000000419 -0.000000545 -0.000000534 44 1 -0.000001877 -0.000001001 -0.000000225 45 1 -0.000001791 -0.000000693 -0.000000037 46 1 0.000002931 -0.000000316 -0.000000987 47 1 0.000002996 -0.000001912 -0.000002098 48 1 0.000002917 -0.000000833 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001491 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 0.000000039 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 114 DE= -9.09D-12 DEPred=-1.19D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00283 0.00324 0.00360 0.00416 0.00853 Eigenvalues --- 0.01034 0.01168 0.01474 0.01639 0.01653 Eigenvalues --- 0.01820 0.01890 0.02040 0.02066 0.02125 Eigenvalues --- 0.02130 0.02154 0.02172 0.02181 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02294 0.02339 0.02488 Eigenvalues --- 0.02512 0.02578 0.03002 0.03379 0.04421 Eigenvalues --- 0.04628 0.04937 0.04983 0.05454 0.05537 Eigenvalues --- 0.05650 0.05887 0.06031 0.06306 0.07175 Eigenvalues --- 0.07466 0.08280 0.08761 0.09334 0.12609 Eigenvalues --- 0.14923 0.15295 0.15903 0.15932 0.15988 Eigenvalues --- 0.16002 0.16005 0.16008 0.16012 0.16027 Eigenvalues --- 0.16053 0.16072 0.16220 0.16834 0.18525 Eigenvalues --- 0.19274 0.19937 0.21817 0.22030 0.22129 Eigenvalues --- 0.22910 0.23014 0.23376 0.23576 0.23976 Eigenvalues --- 0.24499 0.24710 0.24917 0.24992 0.25017 Eigenvalues --- 0.25085 0.25699 0.25919 0.26125 0.26836 Eigenvalues --- 0.27311 0.28926 0.29252 0.30695 0.30904 Eigenvalues --- 0.31196 0.33153 0.33897 0.34432 0.34501 Eigenvalues --- 0.34637 0.34678 0.34778 0.35022 0.35317 Eigenvalues --- 0.35375 0.35391 0.35442 0.35483 0.35537 Eigenvalues --- 0.35672 0.36020 0.36050 0.36274 0.36985 Eigenvalues --- 0.40631 0.41329 0.41406 0.42633 0.42951 Eigenvalues --- 0.43344 0.44260 0.45424 0.46404 0.46529 Eigenvalues --- 0.46687 0.47011 0.47142 0.47442 0.47787 Eigenvalues --- 0.48024 0.48272 0.49098 0.50187 0.51091 Eigenvalues --- 0.52222 0.52833 0.54247 0.56057 0.59060 Eigenvalues --- 0.65859 0.67736 1.26752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.86351639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82627774D-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 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 -0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 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0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-1.108920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974796 6.693972 2 9 0 -2.038126 10.787587 2.824716 3 9 0 2.440941 9.512461 0.035165 4 8 0 1.047967 8.396773 4.481101 5 7 0 1.087945 11.138988 5.108310 6 7 0 2.083359 10.848640 5.971076 7 7 0 2.747609 12.428227 4.491604 8 7 0 -0.526357 7.362086 6.472248 9 7 0 3.815193 4.285612 11.925228 10 6 0 3.051656 11.648974 5.561533 11 6 0 1.503443 12.072349 4.231497 12 6 0 -0.148079 10.400038 5.135558 13 6 0 -0.088707 9.166193 4.191895 14 6 0 -1.387572 8.313194 4.362778 15 6 0 -1.368399 7.090119 3.438880 16 6 0 -1.515884 7.867164 5.790906 17 6 0 -2.201037 7.295013 8.054204 18 6 0 -0.886083 7.039122 7.760470 19 6 0 3.019299 4.756720 11.220317 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087276 6.431122 10.051186 22 6 0 0.859983 5.870685 10.893295 23 6 0 2.038729 5.334189 10.354919 24 6 0 2.256667 5.367991 8.970767 25 6 0 1.300296 5.927595 8.137030 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189588 9.340263 2.017448 28 6 0 1.330595 9.824671 0.724674 29 6 0 0.366469 10.621248 0.122430 30 6 0 -0.777357 10.936646 0.850034 31 6 0 -0.915589 10.450052 2.140770 32 1 0 4.011458 11.675336 6.058968 33 1 0 0.873588 12.455467 3.441214 34 1 0 0.878917 7.970454 5.343520 35 1 0 -2.246653 8.942984 4.115819 36 1 0 -2.738714 7.101024 8.971622 37 1 0 -0.983913 6.867233 10.480748 38 1 0 0.701026 5.852565 11.966629 39 1 0 3.171255 4.953711 8.558865 40 1 0 1.460918 5.950240 7.064511 41 1 0 1.965239 8.729725 2.462909 42 1 0 0.512649 10.983698 -0.889366 43 1 0 -1.563615 11.555345 0.430268 44 1 0 -0.969563 11.061135 4.855777 45 1 0 -0.295172 10.072933 6.166294 46 1 0 -0.483388 6.483234 3.642200 47 1 0 -2.259510 6.476103 3.593538 48 1 0 -1.340542 7.402891 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629169 4.240705 4.790771 0.000000 5 N 5.404232 3.887236 5.496634 2.813314 0.000000 6 N 5.880671 5.185552 6.094939 3.050199 1.348895 7 N 7.594306 5.326676 5.334377 4.375102 2.190194 8 N 2.554237 5.227236 7.407091 2.741120 4.327965 9 N 9.347171 12.623642 13.060708 8.942830 10.043755 10 C 7.166391 5.842777 5.956375 3.969750 2.078860 11 C 6.565019 4.021487 5.004111 3.712092 1.346330 12 C 4.052355 3.010393 5.788335 2.423202 1.440328 13 C 4.016548 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901185 2.439844 3.830028 15 C 3.745349 3.807493 5.653679 2.938094 5.021351 16 C 1.737269 4.195222 7.175794 2.927355 4.236826 17 C 1.715935 6.290640 9.527330 4.953480 5.854215 18 C 2.542637 6.303955 8.767373 4.042032 5.266843 19 C 8.187102 11.508042 12.167958 7.909056 9.045447 20 C 3.981205 7.579402 9.442988 4.702160 5.955626 21 C 4.702655 8.660627 10.779944 6.014848 6.926555 22 C 6.077075 9.883164 11.561182 6.894395 7.827709 23 C 6.762002 10.152057 11.140784 6.697968 7.882042 24 C 6.290517 9.251552 9.851679 5.549016 7.041938 25 C 4.973160 7.936326 8.932668 4.418860 6.031323 26 C 5.250953 2.377754 3.626516 2.353828 2.971199 27 C 6.422945 3.628301 2.350528 2.641935 3.577593 28 C 7.600967 4.084810 1.343788 4.028588 4.582857 29 C 7.841915 3.621063 2.353818 4.940723 5.064344 30 C 6.917146 2.347579 3.612445 4.792433 4.653301 31 C 5.584532 1.357130 4.071725 3.680850 3.646241 32 H 7.950022 6.917076 6.590201 4.692645 3.120632 33 H 6.755087 3.411740 4.766450 4.193420 2.135012 34 H 4.103579 4.773861 5.744244 0.976776 3.184120 35 H 2.854104 2.261193 6.240960 3.359508 4.114245 36 H 2.453040 7.201807 10.606796 6.015206 6.773009 37 H 4.428905 8.665758 11.306505 6.516425 7.169629 38 H 6.780368 10.743927 12.600872 7.913690 8.667901 39 H 7.116238 9.698053 9.693762 5.743796 7.382694 40 H 4.909275 7.322507 7.941132 3.581907 5.557782 41 H 6.564034 4.515820 2.594784 2.241729 3.684066 42 H 8.880975 4.509914 2.595691 5.985037 6.027205 43 H 7.355698 2.558905 4.512865 5.762481 5.393348 44 H 4.124468 2.311247 6.104770 3.362980 2.074409 45 H 3.460570 3.835983 6.737298 2.730093 2.041768 46 H 4.225128 4.648973 5.544242 2.590451 5.127827 47 H 3.521550 4.385088 6.631420 3.926340 5.936538 48 H 4.645036 3.482842 4.929883 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383816 6.348826 0.000000 9 N 9.029092 11.077034 7.618972 0.000000 10 C 1.321310 1.358097 5.657649 9.762105 0.000000 11 C 2.204519 1.319944 5.597110 11.187983 2.084516 12 C 2.424593 3.593499 3.340507 9.959585 3.461156 13 C 3.273223 4.333057 2.940467 9.943085 4.231075 14 C 4.589387 5.835222 2.469041 10.024013 5.680774 15 C 5.696766 6.822401 3.159798 10.332134 6.695201 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943377 7.970640 2.304699 7.761208 7.263689 18 C 5.150916 7.275414 1.375945 6.857771 6.449174 19 C 8.095801 10.207909 6.473312 1.162879 8.917738 20 C 5.511321 7.742273 2.454619 5.390908 6.720176 21 C 6.393231 8.655102 3.724014 4.831616 7.565438 22 C 7.106681 9.356609 4.867430 3.508648 8.162091 23 C 7.044802 9.230729 5.076137 2.592529 7.992439 24 C 6.250255 8.375611 4.238423 3.511323 7.190663 25 C 5.433344 7.592237 2.857608 4.834383 6.514187 26 C 3.988641 4.244573 4.400542 11.270058 4.569798 27 C 4.324952 4.252575 5.167484 11.428360 4.621470 28 C 5.398140 4.793349 6.522822 12.739969 5.448426 29 C 6.099679 5.293834 7.193015 13.832571 6.152259 30 C 5.866559 5.283108 6.667066 13.710860 6.112854 31 C 4.880963 4.781068 5.333735 12.494648 5.373831 32 H 2.099694 2.149602 6.274287 9.437136 1.081367 33 H 3.231972 2.148492 6.090118 12.139937 3.144864 34 H 3.182524 4.908106 1.902349 8.094360 4.277831 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804432 8.862810 3.348067 7.720365 8.114244 37 H 6.752547 8.984362 4.064765 5.637615 7.959243 38 H 7.925797 10.163849 5.828666 3.486415 8.952602 39 H 6.529193 8.520005 4.881248 3.491906 7.336543 40 H 5.057406 7.088000 2.508654 5.651563 6.104504 41 H 4.100121 4.290293 4.914599 10.616401 4.393608 42 H 7.039251 6.003045 8.269763 14.831891 6.964428 43 H 6.670863 5.986904 7.427304 14.625823 6.902128 44 H 3.257204 3.977302 4.061081 10.898566 4.124785 45 H 2.509431 4.196489 2.737836 9.140760 3.748453 46 H 5.573924 6.819367 2.963679 9.587278 6.547156 47 H 6.605474 7.829786 3.475019 10.541221 7.670730 48 H 6.033847 6.809996 4.161058 11.277623 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481447 17 C 7.152567 4.730149 4.783376 3.914722 4.694303 18 C 6.595215 4.327882 4.230244 3.663204 4.348720 19 C 10.230340 8.882770 8.860129 8.893530 9.232953 20 C 7.284061 5.294501 5.230216 4.917837 5.467512 21 C 8.259698 6.318178 6.466212 6.131146 6.767432 22 C 9.124376 7.394779 7.527891 7.325641 7.875342 23 C 9.120616 7.595175 7.562613 7.517963 7.907175 24 C 8.244783 6.768539 6.539475 6.571778 6.834370 25 C 7.283713 5.577577 5.289796 5.211593 5.526845 26 C 3.187779 2.501882 1.520215 2.534913 3.003670 27 C 3.530554 3.554587 2.528351 3.632795 3.691466 28 C 4.168902 4.687582 3.803897 4.786313 4.704175 29 C 4.503647 5.044318 4.345678 5.136567 5.145627 30 C 4.233930 4.364591 3.844057 4.426537 4.674101 31 C 3.585345 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156851 6.582597 7.538696 33 H 1.080761 2.852962 3.508398 4.808383 5.814936 34 H 4.295599 2.645911 1.921543 2.493250 3.074585 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073337 5.684213 5.842367 4.953422 5.699923 37 H 8.504900 6.461454 6.755464 6.299469 7.055879 38 H 9.958005 8.250092 8.488245 8.260478 8.862086 39 H 8.496042 7.238749 6.887873 7.048134 7.168470 40 H 6.745962 5.109837 4.582097 4.582228 4.738097 41 H 3.809763 3.794616 2.720035 3.876125 3.841090 42 H 5.328234 6.089083 5.429933 6.190917 6.118171 43 H 4.911566 5.047597 4.693957 5.099722 5.387773 44 H 2.743727 1.090947 2.192591 2.822934 4.235049 45 H 3.313024 1.091353 2.182443 2.746395 4.181840 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850660 6.217949 5.720222 10.217204 6.712438 27 C 4.871200 7.219544 6.525792 10.442678 7.322248 28 C 6.131964 8.520188 7.885136 11.776858 8.707320 29 C 6.577223 8.976022 8.528784 12.829392 9.503758 30 C 5.863391 8.196854 7.934521 12.654993 9.048682 31 C 4.511669 6.824613 6.573913 11.416459 7.715001 32 H 6.717554 7.858962 6.955249 8.688564 7.011035 33 H 5.681827 7.573855 7.147671 11.152992 7.986325 34 H 2.438420 4.158142 3.134366 7.031790 3.726185 35 H 2.120690 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674090 6.856977 42 H 7.645507 10.047783 9.609152 13.845685 10.576904 43 H 6.507027 8.756777 8.636387 13.551737 9.826342 44 H 3.372593 5.092165 4.961935 9.806327 6.069309 45 H 2.548817 3.861782 3.477726 8.049285 4.410260 46 H 2.756492 4.803652 4.175083 8.525112 5.056944 47 H 2.704896 4.535590 4.423417 9.433445 5.598569 48 H 3.435119 5.728404 5.400111 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973709 9.007536 8.961579 7.862379 6.660564 27 C 8.639122 9.535579 9.288870 8.078753 7.007699 28 C 10.025485 10.920455 10.649296 9.419005 8.374434 29 C 10.786252 11.782315 11.638440 10.462439 9.334679 30 C 10.268259 11.367142 11.386866 10.303471 9.083366 31 C 8.911373 10.036431 10.117919 9.085120 7.830574 32 H 7.761391 8.185137 7.909298 7.165226 6.686200 33 H 8.994872 9.944498 9.993472 9.095119 8.052694 34 H 5.046304 5.933750 5.780068 4.672037 3.486335 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261125 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190137 8.970346 8.591793 7.330649 6.363155 42 H 11.865140 12.848916 12.675955 11.480418 10.375953 43 H 10.999968 12.151712 12.254728 11.216863 9.963320 44 H 7.014822 8.169433 8.490483 7.730045 6.501701 45 H 5.329013 6.429448 6.741466 6.042634 4.859336 46 H 6.421426 7.399881 7.262367 6.094694 4.867624 47 H 6.813358 7.961421 8.092905 7.109034 5.797966 48 H 7.821816 8.914311 8.894372 7.769376 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454301 6.250335 7.045532 7.114169 33 H 3.003856 3.439690 3.809139 3.825684 3.427339 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058867 4.098642 36 H 7.272075 8.294956 9.591126 10.017103 9.193428 37 H 8.274151 9.081159 10.453917 11.100041 10.457220 38 H 9.982890 10.554096 11.939663 12.772522 12.313090 39 H 8.090895 8.121514 9.406851 10.543304 10.526782 40 H 5.850903 6.085945 7.431133 8.438521 8.276101 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959728 4.887288 4.937920 4.012283 45 H 3.452595 4.467017 5.684715 6.104647 5.407506 46 H 3.330280 3.687992 4.792462 5.498564 5.264550 47 H 4.011964 4.752236 5.686136 6.010539 5.442429 48 H 2.666319 3.208602 3.972327 4.292070 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904164 4.871770 0.000000 35 H 2.818476 7.099684 4.746423 3.496033 0.000000 36 H 7.823063 8.658678 8.503188 5.196757 5.216681 37 H 9.077251 8.223364 9.177893 5.574795 6.812898 38 H 10.968037 8.931074 10.784748 6.955765 8.937265 39 H 9.386373 7.220503 9.367283 4.969306 8.062797 40 H 7.080912 6.347684 7.469352 2.716947 5.603337 41 H 3.370825 5.078905 4.003740 3.170885 4.529638 42 H 3.392104 7.810210 4.588061 6.932724 6.068784 43 H 2.137154 7.923263 3.976930 6.554193 4.568836 44 H 2.783450 5.160957 2.709678 3.634155 2.581678 45 H 4.090474 4.596332 3.803752 2.544770 3.047870 46 H 4.263418 7.280270 6.127752 2.638596 3.063296 47 H 4.439474 8.510899 6.752207 3.891690 2.521595 48 H 3.086876 7.768244 5.615346 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743691 10.009845 7.271413 5.399503 42 H 11.085379 12.184601 13.843433 11.519463 9.460396 43 H 9.704461 11.105251 13.066672 11.492374 9.196640 44 H 5.979345 7.016362 8.971304 8.255900 6.075113 45 H 4.761618 5.418984 7.242085 6.629249 4.570256 46 H 5.819871 6.867585 8.431886 6.314227 3.971980 47 H 5.435435 7.015255 8.902934 7.514345 5.115250 48 H 6.733478 8.114480 9.912032 8.024162 5.638472 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933769 4.492468 0.000000 45 H 4.541886 7.159917 6.058753 1.774487 0.000000 46 H 3.526078 6.463851 6.099976 4.760915 4.392313 47 H 4.919923 6.935396 6.024055 4.927447 4.838893 48 H 3.562826 5.198338 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696203327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152433937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000005 0.000010 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000322 -0.000003253 -0.000002070 2 9 -0.000000274 -0.000001556 -0.000001023 3 9 0.000002567 0.000003072 0.000001504 4 8 0.000000828 0.000000790 0.000000272 5 7 -0.000002016 0.000000838 0.000000985 6 7 -0.000002415 0.000001458 0.000001612 7 7 -0.000002838 0.000002496 0.000002331 8 7 0.000000432 -0.000001024 -0.000000694 9 7 -0.000000343 0.000001695 0.000001158 10 6 -0.000002860 0.000002248 0.000002443 11 6 -0.000002469 0.000001232 0.000001611 12 6 -0.000001487 -0.000000456 0.000000104 13 6 0.000000311 0.000000097 -0.000000109 14 6 0.000000765 -0.000001529 -0.000001171 15 6 0.000002582 -0.000000989 -0.000001312 16 6 0.000000463 -0.000001716 -0.000001294 17 6 -0.000000538 -0.000002823 -0.000001981 18 6 -0.000000183 -0.000001595 -0.000001042 19 6 0.000000022 0.000000954 0.000001080 20 6 -0.000000188 -0.000000891 -0.000000597 21 6 -0.000001003 -0.000001420 -0.000000784 22 6 -0.000001128 -0.000000708 -0.000000266 23 6 -0.000000370 0.000000494 0.000000293 24 6 0.000000703 0.000000910 0.000000448 25 6 0.000000529 0.000000348 -0.000000004 26 6 0.000000530 0.000000372 0.000000172 27 6 0.000001595 0.000001509 0.000000625 28 6 0.000001702 0.000002007 0.000000923 29 6 0.000001443 0.000001232 0.000000515 30 6 0.000000812 0.000000012 -0.000000161 31 6 0.000000172 -0.000000260 -0.000000363 32 1 -0.000003144 0.000003155 0.000002997 33 1 -0.000002247 0.000000934 0.000001214 34 1 0.000000537 0.000000503 0.000000335 35 1 0.000000438 -0.000001926 -0.000001524 36 1 -0.000000930 -0.000003508 -0.000002301 37 1 -0.000001647 -0.000002356 -0.000001186 38 1 -0.000001693 -0.000001161 -0.000000361 39 1 0.000001290 0.000001833 0.000000956 40 1 0.000001336 0.000000639 0.000000111 41 1 0.000001710 0.000002084 0.000001080 42 1 0.000001767 0.000001573 0.000000696 43 1 0.000000479 -0.000000583 -0.000000506 44 1 -0.000001904 -0.000001010 -0.000000292 45 1 -0.000001838 -0.000000695 -0.000000021 46 1 0.000002954 -0.000000325 -0.000000971 47 1 0.000002962 -0.000001909 -0.000002089 48 1 0.000002908 -0.000000792 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001493 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 0.000000053 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 115 DE= -2.27D-12 DEPred=-1.11D-11 R= 2.05D-01 Trust test= 2.05D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00283 0.00328 0.00388 0.00413 0.00864 Eigenvalues --- 0.01027 0.01153 0.01465 0.01651 0.01666 Eigenvalues --- 0.01824 0.01891 0.02044 0.02066 0.02125 Eigenvalues --- 0.02132 0.02152 0.02171 0.02185 0.02191 Eigenvalues --- 0.02195 0.02199 0.02217 0.02219 0.02223 Eigenvalues --- 0.02240 0.02243 0.02287 0.02342 0.02488 Eigenvalues --- 0.02509 0.02572 0.03002 0.03372 0.04387 Eigenvalues --- 0.04682 0.04920 0.04976 0.05459 0.05540 Eigenvalues --- 0.05646 0.05897 0.06000 0.06313 0.06990 Eigenvalues --- 0.07466 0.08280 0.08812 0.09309 0.12605 Eigenvalues --- 0.14972 0.15371 0.15903 0.15937 0.15989 Eigenvalues --- 0.16003 0.16004 0.16008 0.16013 0.16026 Eigenvalues --- 0.16053 0.16075 0.16233 0.16844 0.18578 Eigenvalues --- 0.19249 0.20000 0.21746 0.22036 0.22136 Eigenvalues --- 0.22872 0.23008 0.23370 0.23579 0.23976 Eigenvalues --- 0.24636 0.24706 0.24917 0.24999 0.25010 Eigenvalues --- 0.25078 0.25696 0.25918 0.26133 0.26887 Eigenvalues --- 0.27420 0.28976 0.29304 0.30638 0.30903 Eigenvalues --- 0.31202 0.33209 0.33882 0.34435 0.34501 Eigenvalues --- 0.34633 0.34688 0.34796 0.35023 0.35314 Eigenvalues --- 0.35373 0.35391 0.35444 0.35482 0.35551 Eigenvalues --- 0.35673 0.36030 0.36056 0.36268 0.36995 Eigenvalues --- 0.40823 0.41386 0.41731 0.42644 0.43004 Eigenvalues --- 0.43338 0.44216 0.45426 0.46339 0.46534 Eigenvalues --- 0.46742 0.47009 0.47168 0.47438 0.47797 Eigenvalues --- 0.48032 0.48292 0.49074 0.50205 0.51092 Eigenvalues --- 0.52298 0.52836 0.54235 0.56073 0.59073 Eigenvalues --- 0.65913 0.67727 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.57156577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82573286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89682 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.678384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996092 7.974777 6.693968 2 9 0 -2.038121 10.787598 2.824724 3 9 0 2.440931 9.512453 0.035158 4 8 0 1.047963 8.396760 4.481094 5 7 0 1.087961 11.138977 5.108305 6 7 0 2.083382 10.848615 5.971059 7 7 0 2.747626 12.428212 4.491594 8 7 0 -0.526358 7.362093 6.472253 9 7 0 3.815200 4.285643 11.925241 10 6 0 3.051680 11.648948 5.561513 11 6 0 1.503456 12.072344 4.231496 12 6 0 -0.148066 10.400034 5.135559 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387577 8.313200 4.362781 15 6 0 -1.368418 7.090127 3.438879 16 6 0 -1.515886 7.867165 5.790909 17 6 0 -2.201046 7.294993 8.054199 18 6 0 -0.886088 7.039118 7.760471 19 6 0 3.019305 4.756744 11.220328 20 6 0 0.115065 6.461042 8.663562 21 6 0 -0.087303 6.431079 10.051185 22 6 0 0.859959 5.870650 10.893296 23 6 0 2.038731 5.334205 10.354927 24 6 0 2.256692 5.368052 8.970780 25 6 0 1.300318 5.927647 8.137041 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189583 9.340257 2.017443 28 6 0 1.330588 9.824667 0.724669 29 6 0 0.366465 10.621251 0.122430 30 6 0 -0.777357 10.936653 0.850038 31 6 0 -0.915588 10.450057 2.140774 32 1 0 4.011486 11.675300 6.058939 33 1 0 0.873594 12.455472 3.441223 34 1 0 0.878915 7.970450 5.343518 35 1 0 -2.246654 8.942996 4.115829 36 1 0 -2.738728 7.100997 8.971613 37 1 0 -0.983962 6.867147 10.480744 38 1 0 0.700982 5.852494 11.966626 39 1 0 3.171301 4.953811 8.558883 40 1 0 1.460959 5.950324 7.064526 41 1 0 1.965232 8.729714 2.462900 42 1 0 0.512644 10.983703 -0.889366 43 1 0 -1.563613 11.555358 0.430276 44 1 0 -0.969547 11.061137 4.855780 45 1 0 -0.295159 10.072929 6.166295 46 1 0 -0.483411 6.483235 3.642193 47 1 0 -2.259533 6.476118 3.593540 48 1 0 -1.340565 7.402903 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878598 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629175 4.240705 4.790771 0.000000 5 N 5.404256 3.887236 5.496629 2.813316 0.000000 6 N 5.880698 5.185551 6.094924 3.050194 1.348895 7 N 7.594329 5.326673 5.334373 4.375108 2.190194 8 N 2.554237 5.227234 7.407094 2.741119 4.327959 9 N 9.347172 12.623636 13.060713 8.942830 10.043736 10 C 7.166417 5.842774 5.956361 3.969750 2.078860 11 C 6.565040 4.021485 5.004114 3.712100 1.346330 12 C 4.052377 3.010393 5.788333 2.423203 1.440328 13 C 4.016557 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830027 15 C 3.745335 3.807490 5.653683 2.938095 5.021351 16 C 1.737269 4.195224 7.175796 2.927355 4.236829 17 C 1.715935 6.290647 9.527335 4.953486 5.854235 18 C 2.542637 6.303957 8.767378 4.042036 5.266849 19 C 8.187104 11.508037 12.167963 7.909057 9.045430 20 C 3.981206 7.579402 9.442994 4.702164 5.955624 21 C 4.702655 8.660639 10.779964 6.014868 6.926587 22 C 6.077075 9.883172 11.561201 6.894412 7.827731 23 C 6.762004 10.152053 11.140789 6.697969 7.882029 24 C 6.290520 9.251535 9.851668 5.548999 7.041890 25 C 4.973163 7.936310 8.932656 4.418840 6.031276 26 C 5.250960 2.377754 3.626516 2.353828 2.971197 27 C 6.422950 3.628301 2.350528 2.641935 3.577590 28 C 7.600972 4.084810 1.343788 4.028588 4.582853 29 C 7.841920 3.621063 2.353818 4.940723 5.064340 30 C 6.917153 2.347579 3.612445 4.792433 4.653298 31 C 5.584540 1.357131 4.071725 3.680850 3.646239 32 H 7.950049 6.917074 6.590181 4.692642 3.120632 33 H 6.755105 3.411738 4.766465 4.193432 2.135012 34 H 4.103586 4.773861 5.744245 0.976776 3.184115 35 H 2.854103 2.261193 6.240963 3.359508 4.114244 36 H 2.453038 7.201814 10.606801 6.015213 6.773033 37 H 4.428904 8.665785 11.306539 6.516459 7.169693 38 H 6.780367 10.743943 12.600900 7.913715 8.667942 39 H 7.116241 9.698027 9.693738 5.743764 7.382619 40 H 4.909280 7.322479 7.941104 3.581862 5.557701 41 H 6.564038 4.515821 2.594784 2.241729 3.684063 42 H 8.880980 4.509914 2.595691 5.985038 6.027201 43 H 7.355704 2.558905 4.512865 5.762481 5.393345 44 H 4.124492 2.311247 6.104767 3.362981 2.074408 45 H 3.460596 3.835983 6.737297 2.730095 2.041769 46 H 4.225115 4.648970 5.544244 2.590451 5.127828 47 H 3.521527 4.385084 6.631424 3.926340 5.936538 48 H 4.645023 3.482836 4.929888 3.325336 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383808 6.348822 0.000000 9 N 9.029068 11.077014 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762082 0.000000 11 C 2.204519 1.319944 5.597106 11.187966 2.084516 12 C 2.424593 3.593499 3.340500 9.959570 3.461156 13 C 3.273219 4.333059 2.940466 9.943082 4.231073 14 C 4.589384 5.835222 2.469043 10.024016 5.680772 15 C 5.696762 6.822403 3.159808 10.332152 6.695200 16 C 4.677204 6.377218 1.303263 8.881318 5.934405 17 C 5.943402 7.970662 2.304699 7.761210 7.263714 18 C 5.150924 7.275423 1.375945 6.857772 6.449184 19 C 8.095781 10.207893 6.473313 1.162879 8.917719 20 C 5.511320 7.742275 2.454619 5.390909 6.720178 21 C 6.393272 8.655142 3.724018 4.831616 7.565482 22 C 7.106710 9.356639 4.867433 3.508648 8.162125 23 C 7.044786 9.230717 5.076138 2.592529 7.992425 24 C 6.250195 8.375559 4.238421 3.511323 7.190603 25 C 5.433286 7.592189 2.857604 4.834384 6.514131 26 C 3.988633 4.244572 4.400542 11.270057 4.569792 27 C 4.324940 4.252574 5.167486 11.428362 4.621460 28 C 5.398127 4.793345 6.522824 12.739972 5.448414 29 C 6.099669 5.293829 7.193016 13.832572 6.152249 30 C 5.866552 5.283103 6.667066 13.710858 6.112846 31 C 4.880958 4.781065 5.333735 12.494645 5.373826 32 H 2.099694 2.149602 6.274282 9.437111 1.081367 33 H 3.231972 2.148492 6.090116 12.139922 3.144864 34 H 3.182512 4.908105 1.902350 8.094359 4.277824 35 H 5.081583 6.101702 3.318344 10.928126 6.122461 36 H 6.804463 8.862837 3.348067 7.720370 8.114275 37 H 6.752625 8.984437 4.064773 5.637614 7.959325 38 H 7.925849 10.163903 5.828670 3.486415 8.952661 39 H 6.529098 8.519918 4.881243 3.491908 7.336443 40 H 5.057305 7.087914 2.508647 5.651563 6.104405 41 H 4.100108 4.290294 4.914602 10.616405 4.393598 42 H 7.039240 6.003039 8.269764 14.831892 6.964416 43 H 6.670857 5.986899 7.427304 14.625819 6.902121 44 H 3.257206 3.977299 4.061074 10.898550 4.124785 45 H 2.509435 4.196489 2.737827 9.140743 3.748456 46 H 5.573920 6.819371 2.963693 9.587302 6.547156 47 H 6.605471 7.829788 3.475030 10.541243 7.670729 48 H 6.033843 6.809997 4.161067 11.277642 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805031 3.914520 2.552396 1.532929 0.000000 16 C 5.406637 2.952260 2.506223 1.501652 2.481447 17 C 7.152585 4.730165 4.783383 3.914721 4.694296 18 C 6.595222 4.327886 4.230248 3.663205 4.348724 19 C 10.230325 8.882757 8.860126 8.893533 9.232970 20 C 7.284061 5.294498 5.230217 4.917839 5.467521 21 C 8.259731 6.318202 6.466229 6.131152 6.767436 22 C 9.124400 7.394794 7.527904 7.325646 7.875349 23 C 9.120605 7.595164 7.562611 7.517966 7.907190 24 C 8.244738 6.768503 6.539458 6.571777 6.834391 25 C 7.283670 5.577540 5.289777 5.211591 5.526866 26 C 3.187782 2.501881 1.520215 2.534914 3.003670 27 C 3.530559 3.554585 2.528351 3.632796 3.691468 28 C 4.168905 4.687580 3.803897 4.786315 4.704177 29 C 4.503647 5.044317 4.345678 5.136568 5.145628 30 C 4.233929 4.364591 3.844057 4.426538 4.674100 31 C 3.585345 3.091978 2.557174 3.118693 3.630326 32 H 3.128483 4.447562 5.156848 6.582594 7.538694 33 H 1.080761 2.852961 3.508405 4.808386 5.814942 34 H 4.295600 2.645906 1.921542 2.493253 3.074594 35 H 4.885644 2.750796 2.170792 1.093454 2.159325 36 H 8.073359 5.684231 5.842375 4.953421 5.699914 37 H 8.504964 6.461503 6.755496 6.299480 7.055877 38 H 9.958049 8.250120 8.488266 8.260485 8.862090 39 H 8.495969 7.238694 6.887843 7.048130 7.168497 40 H 6.745887 5.109774 4.582060 4.582223 4.738127 41 H 3.809769 3.794615 2.720036 3.876127 3.841094 42 H 5.328233 6.089082 5.429933 6.190918 6.118172 43 H 4.911564 5.047596 4.693958 5.099723 5.387771 44 H 2.743723 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960960 4.205224 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228036 0.000000 21 C 4.717324 3.033514 2.501027 3.717702 1.402621 22 C 5.972024 4.411233 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265267 1.429651 2.798387 24 C 5.530778 4.942131 3.759572 2.452700 2.423959 25 C 4.146936 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217955 5.720225 10.217203 6.712440 27 C 4.871202 7.219549 6.525797 10.442680 7.322252 28 C 6.131966 8.520193 7.885141 11.776861 8.707324 29 C 6.577225 8.976027 8.528788 12.829393 9.503761 30 C 5.863393 8.196859 7.934525 12.654992 9.048683 31 C 4.511671 6.824619 6.573916 11.416457 7.715002 32 H 6.717557 7.858989 6.955259 8.688543 7.011038 33 H 5.681830 7.573869 7.147676 11.152979 7.986325 34 H 2.438422 4.158148 3.134371 7.031790 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611140 2.940846 37 H 4.824680 2.748176 2.727460 4.585513 2.162159 38 H 6.863883 5.080321 4.649582 2.670627 3.409379 39 H 6.174062 5.882003 4.631239 2.673056 3.409293 40 H 3.762711 4.024658 2.679262 4.596060 2.151553 41 H 4.892629 7.118913 6.249192 9.674095 6.856982 42 H 7.645509 10.047788 9.609156 13.845686 10.576907 43 H 6.507029 8.756782 8.636389 13.551734 9.826343 44 H 3.372596 5.092181 4.961938 9.806313 6.069305 45 H 2.548820 3.861802 3.477730 8.049269 4.410256 46 H 2.756492 4.803647 4.175089 8.525134 5.056957 47 H 2.704894 4.535577 4.423419 9.433465 5.598578 48 H 3.435119 5.728398 5.400115 10.195737 6.506968 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973726 9.007550 8.961579 7.862364 6.660548 27 C 8.639141 9.535596 9.288873 8.078740 7.007685 28 C 10.025504 10.920472 10.649300 9.418993 8.374421 29 C 10.786269 11.782330 11.638442 10.462426 9.334666 30 C 10.268275 11.367155 11.386865 10.303457 9.083352 31 C 8.911388 10.036443 10.117918 9.085105 7.830559 32 H 7.761440 8.185176 7.909283 7.165159 6.686139 33 H 8.994900 9.944519 9.993462 9.095080 8.052658 34 H 5.046322 5.933764 5.780068 4.672021 3.486315 35 H 6.797130 8.063772 8.385359 7.525351 6.151706 36 H 2.940122 4.261122 5.278184 5.287468 4.288025 37 H 1.085667 2.136176 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190158 8.970365 8.591797 7.330636 6.363141 42 H 11.865157 12.848932 12.675957 11.480406 10.375941 43 H 10.999982 12.151724 12.254727 11.216849 9.963305 44 H 7.014843 8.169446 8.490472 7.730011 6.501668 45 H 5.329038 6.429463 6.741453 6.042595 4.859295 46 H 6.421433 7.399892 7.262388 6.094722 4.867651 47 H 6.813354 7.961423 8.092923 7.109066 5.797997 48 H 7.821821 8.914320 8.894388 7.769396 6.492930 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541921 5.454288 6.250319 7.045518 7.114159 33 H 3.003866 3.439704 3.809152 3.825693 3.427344 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272082 8.294962 9.591131 10.017108 9.193433 37 H 8.274182 9.081191 10.453950 11.100073 10.457249 38 H 9.982912 10.554121 11.939688 12.772546 12.313110 39 H 8.090867 8.121487 9.406825 10.543278 10.526756 40 H 5.850870 6.085913 7.431104 8.438493 8.276073 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887285 4.937917 4.012281 45 H 3.452594 4.467017 5.684714 6.104646 5.407506 46 H 3.330278 3.687993 4.792463 5.498562 5.264548 47 H 4.011964 4.752239 5.686139 6.010541 5.442428 48 H 2.666319 3.208605 3.972330 4.292071 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985637 4.160225 0.000000 34 H 4.430154 4.904156 4.871773 0.000000 35 H 2.818477 7.099682 4.746423 3.496034 0.000000 36 H 7.823069 8.658713 8.503204 5.196765 5.216679 37 H 9.077281 8.223454 9.177949 5.574826 6.812906 38 H 10.968056 8.931141 10.784786 6.955787 8.937270 39 H 9.386347 7.220391 9.367220 4.969277 8.062789 40 H 7.080883 6.347578 7.469288 2.716901 5.603329 41 H 3.370826 5.078891 4.003755 3.170887 4.529641 42 H 3.392104 7.810194 4.588070 6.932725 6.068788 43 H 2.137154 7.923254 3.976931 6.554193 4.568838 44 H 2.783449 5.160957 2.709670 3.634150 2.581676 45 H 4.090474 4.596336 3.803749 2.544766 3.047867 46 H 4.263416 7.280267 6.127761 2.638607 3.063296 47 H 4.439473 8.510897 6.752212 3.891698 2.521595 48 H 3.086873 7.768239 5.615353 3.736400 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326234 0.000000 38 H 4.728686 2.465036 0.000000 39 H 6.301524 4.961917 4.303815 0.000000 40 H 4.753778 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743725 10.009872 7.271386 5.399469 42 H 11.085383 12.184632 13.843457 11.519438 9.460369 43 H 9.704466 11.105279 13.066691 11.492349 9.196614 44 H 5.979364 7.016408 8.971330 8.255848 6.075058 45 H 4.761641 5.419037 7.242114 6.629193 4.570191 46 H 5.819863 6.867585 8.431893 6.314262 3.972019 47 H 5.435418 7.015239 8.902928 7.514387 5.115297 48 H 6.733469 8.114481 9.912038 8.024187 5.638497 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058753 1.774487 0.000000 46 H 3.526081 6.463850 6.099973 4.760914 4.392315 47 H 4.919927 6.935397 6.024054 4.927445 4.838893 48 H 3.562832 5.198339 4.597859 4.426217 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694546424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150777235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000006 -0.000012 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2389 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000079 -0.000003252 -0.000002325 2 9 -0.000000281 -0.000001574 -0.000001060 3 9 0.000002554 0.000003086 0.000001481 4 8 0.000000702 0.000000908 0.000000402 5 7 -0.000002206 0.000000861 0.000000937 6 7 -0.000002222 0.000001554 0.000001733 7 7 -0.000002930 0.000002406 0.000002415 8 7 0.000000345 -0.000001039 -0.000000796 9 7 -0.000000308 0.000001669 0.000001173 10 6 -0.000002882 0.000002245 0.000002389 11 6 -0.000002251 0.000001306 0.000001555 12 6 -0.000001611 -0.000000658 0.000000046 13 6 0.000000452 0.000000177 -0.000000178 14 6 0.000000644 -0.000001650 -0.000000929 15 6 0.000002593 -0.000000899 -0.000001300 16 6 0.000000109 -0.000001499 -0.000001438 17 6 -0.000000649 -0.000002793 -0.000001887 18 6 0.000000027 -0.000001641 -0.000001046 19 6 -0.000000211 0.000001090 0.000000900 20 6 -0.000000029 -0.000000988 -0.000000597 21 6 -0.000001021 -0.000001355 -0.000000797 22 6 -0.000000889 -0.000000812 -0.000000273 23 6 -0.000000286 0.000000452 0.000000271 24 6 0.000000566 0.000000938 0.000000537 25 6 0.000000586 0.000000223 0.000000067 26 6 0.000000706 0.000000296 -0.000000004 27 6 0.000001405 0.000001554 0.000000709 28 6 0.000001785 0.000001884 0.000001133 29 6 0.000001522 0.000001234 0.000000376 30 6 0.000000697 0.000000052 -0.000000102 31 6 0.000000294 -0.000000373 -0.000000118 32 1 -0.000003188 0.000003168 0.000002981 33 1 -0.000002239 0.000000921 0.000001204 34 1 0.000000589 0.000000522 0.000000190 35 1 0.000000498 -0.000001973 -0.000001539 36 1 -0.000000927 -0.000003565 -0.000002181 37 1 -0.000001689 -0.000002250 -0.000001192 38 1 -0.000001686 -0.000001114 -0.000000346 39 1 0.000001214 0.000001817 0.000000991 40 1 0.000001284 0.000000633 0.000000142 41 1 0.000001645 0.000002149 0.000001062 42 1 0.000001769 0.000001598 0.000000637 43 1 0.000000420 -0.000000544 -0.000000546 44 1 -0.000001882 -0.000000994 -0.000000231 45 1 -0.000001784 -0.000000675 -0.000000026 46 1 0.000002924 -0.000000321 -0.000000999 47 1 0.000003005 -0.000001921 -0.000002113 48 1 0.000002916 -0.000000854 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000052 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 116 DE= 1.64D-11 DEPred=-1.68D-11 R=-9.75D-01 Trust test=-9.75D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.76191611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 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2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 0.00000 0.00000 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0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.340669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974793 6.693972 2 9 0 -2.038126 10.787589 2.824719 3 9 0 2.440940 9.512462 0.035164 4 8 0 1.047967 8.396770 4.481099 5 7 0 1.087949 11.138986 5.108308 6 7 0 2.083365 10.848634 5.971071 7 7 0 2.747613 12.428223 4.491600 8 7 0 -0.526357 7.362087 6.472249 9 7 0 3.815195 4.285620 11.925231 10 6 0 3.051662 11.648968 5.561527 11 6 0 1.503446 12.072348 4.231496 12 6 0 -0.148076 10.400036 5.135558 13 6 0 -0.088707 9.166192 4.191894 14 6 0 -1.387573 8.313195 4.362779 15 6 0 -1.368403 7.090120 3.438880 16 6 0 -1.515885 7.867164 5.790907 17 6 0 -2.201039 7.295009 8.054203 18 6 0 -0.886084 7.039121 7.760470 19 6 0 3.019300 4.756726 11.220320 20 6 0 0.115068 6.461040 8.663560 21 6 0 -0.087283 6.431113 10.051186 22 6 0 0.859978 5.870677 10.893296 23 6 0 2.038729 5.334192 10.354922 24 6 0 2.256672 5.368004 8.970771 25 6 0 1.300300 5.927606 8.137033 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189587 9.340262 2.017447 28 6 0 1.330593 9.824671 0.724673 29 6 0 0.366468 10.621250 0.122431 30 6 0 -0.777357 10.936648 0.850036 31 6 0 -0.915589 10.450053 2.140772 32 1 0 4.011465 11.675328 6.058959 33 1 0 0.873588 12.455468 3.441215 34 1 0 0.878918 7.970454 5.343520 35 1 0 -2.246653 8.942986 4.115821 36 1 0 -2.738718 7.101019 8.971620 37 1 0 -0.983924 6.867214 10.480748 38 1 0 0.701016 5.852550 11.966629 39 1 0 3.171265 4.953732 8.558870 40 1 0 1.460927 5.950257 7.064515 41 1 0 1.965238 8.729724 2.462907 42 1 0 0.512648 10.983702 -0.889365 43 1 0 -1.563615 11.555348 0.430270 44 1 0 -0.969559 11.061135 4.855777 45 1 0 -0.295168 10.072932 6.166294 46 1 0 -0.483393 6.483234 3.642199 47 1 0 -2.259515 6.476105 3.593538 48 1 0 -1.340546 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629171 4.240705 4.790771 0.000000 5 N 5.404237 3.887236 5.496631 2.813314 0.000000 6 N 5.880677 5.185552 6.094933 3.050198 1.348895 7 N 7.594310 5.326675 5.334373 4.375103 2.190194 8 N 2.554236 5.227235 7.407093 2.741120 4.327965 9 N 9.347171 12.623640 13.060711 8.942830 10.043751 10 C 7.166397 5.842776 5.956369 3.969750 2.078860 11 C 6.565023 4.021487 5.004110 3.712094 1.346330 12 C 4.052359 3.010393 5.788334 2.423202 1.440328 13 C 4.016550 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901186 2.439844 3.830028 15 C 3.745346 3.807492 5.653681 2.938094 5.021351 16 C 1.737269 4.195222 7.175795 2.927356 4.236827 17 C 1.715935 6.290641 9.527332 4.953482 5.854220 18 C 2.542637 6.303955 8.767375 4.042034 5.266845 19 C 8.187103 11.508040 12.167960 7.909057 9.045444 20 C 3.981205 7.579402 9.442991 4.702162 5.955627 21 C 4.702655 8.660629 10.779949 6.014853 6.926563 22 C 6.077075 9.883165 11.561187 6.894399 7.827715 23 C 6.762002 10.152056 11.140786 6.697968 7.882040 24 C 6.290518 9.251548 9.851678 5.549013 7.041929 25 C 4.973161 7.936322 8.932667 4.418857 6.031314 26 C 5.250954 2.377754 3.626516 2.353828 2.971198 27 C 6.422947 3.628301 2.350528 2.641935 3.577591 28 C 7.600968 4.084810 1.343788 4.028588 4.582854 29 C 7.841916 3.621063 2.353818 4.940723 5.064342 30 C 6.917147 2.347579 3.612445 4.792433 4.653299 31 C 5.584533 1.357130 4.071725 3.680850 3.646240 32 H 7.950028 6.917076 6.590193 4.692644 3.120632 33 H 6.755090 3.411740 4.766452 4.193423 2.135012 34 H 4.103582 4.773861 5.744244 0.976776 3.184119 35 H 2.854103 2.261192 6.240961 3.359509 4.114245 36 H 2.453040 7.201807 10.606798 6.015208 6.773015 37 H 4.428905 8.665764 11.306513 6.516433 7.169644 38 H 6.780368 10.743930 12.600879 7.913696 8.667911 39 H 7.116239 9.698047 9.693759 5.743790 7.382679 40 H 4.909277 7.322501 7.941127 3.581898 5.557766 41 H 6.564035 4.515820 2.594784 2.241728 3.684064 42 H 8.880976 4.509914 2.595691 5.985037 6.027203 43 H 7.355698 2.558905 4.512865 5.762481 5.393346 44 H 4.124473 2.311246 6.104769 3.362980 2.074409 45 H 3.460575 3.835982 6.737297 2.730094 2.041768 46 H 4.225126 4.648972 5.544244 2.590451 5.127827 47 H 3.521546 4.385086 6.631422 3.926340 5.936539 48 H 4.645033 3.482840 4.929885 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383816 6.348826 0.000000 9 N 9.029087 11.077031 7.618973 0.000000 10 C 1.321310 1.358097 5.657649 9.762101 0.000000 11 C 2.204519 1.319944 5.597110 11.187980 2.084516 12 C 2.424593 3.593499 3.340505 9.959582 3.461156 13 C 3.273221 4.333057 2.940467 9.943085 4.231074 14 C 4.589387 5.835222 2.469041 10.024014 5.680774 15 C 5.696764 6.822401 3.159800 10.332138 6.695200 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943384 7.970646 2.304699 7.761209 7.263695 18 C 5.150919 7.275417 1.375945 6.857772 6.449178 19 C 8.095798 10.207907 6.473313 1.162879 8.917735 20 C 5.511322 7.742275 2.454619 5.390909 6.720178 21 C 6.393242 8.655112 3.724015 4.831617 7.565449 22 C 7.106688 9.356617 4.867430 3.508648 8.162100 23 C 7.044800 9.230728 5.076137 2.592529 7.992438 24 C 6.250243 8.375601 4.238423 3.511323 7.190651 25 C 5.433332 7.592228 2.857607 4.834383 6.514176 26 C 3.988639 4.244572 4.400542 11.270058 4.569796 27 C 4.324948 4.252573 5.167486 11.428361 4.621466 28 C 5.398135 4.793346 6.522823 12.739970 5.448421 29 C 6.099675 5.293830 7.193016 13.832572 6.152255 30 C 5.866556 5.283105 6.667066 13.710860 6.112850 31 C 4.880961 4.781066 5.333735 12.494647 5.373829 32 H 2.099694 2.149602 6.274287 9.437132 1.081367 33 H 3.231972 2.148492 6.090119 12.139934 3.144864 34 H 3.182521 4.908106 1.902350 8.094359 4.277828 35 H 5.081585 6.101703 3.318345 10.928127 6.122462 36 H 6.804440 8.862817 3.348067 7.720367 8.114252 37 H 6.752566 8.984380 4.064767 5.637615 7.959263 38 H 7.925810 10.163863 5.828667 3.486416 8.952616 39 H 6.529173 8.519988 4.881247 3.491906 7.336522 40 H 5.057385 7.087983 2.508653 5.651563 6.104483 41 H 4.100116 4.290292 4.914601 10.616402 4.393604 42 H 7.039246 6.003041 8.269763 14.831892 6.964423 43 H 6.670860 5.986902 7.427304 14.625822 6.902125 44 H 3.257205 3.977301 4.061079 10.898563 4.124785 45 H 2.509432 4.196489 2.737834 9.140756 3.748454 46 H 5.573922 6.819368 2.963682 9.587283 6.547155 47 H 6.605473 7.829786 3.475022 10.541226 7.670729 48 H 6.033846 6.809995 4.161060 11.277627 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152571 4.730153 4.783378 3.914721 4.694302 18 C 6.595217 4.327883 4.230245 3.663204 4.348721 19 C 10.230338 8.882768 8.860128 8.893531 9.232957 20 C 7.284063 5.294500 5.230216 4.917838 5.467514 21 C 8.259706 6.318184 6.466216 6.131147 6.767433 22 C 9.124382 7.394782 7.527894 7.325642 7.875344 23 C 9.120615 7.595173 7.562613 7.517964 7.907178 24 C 8.244775 6.768531 6.539472 6.571778 6.834374 25 C 7.283704 5.577569 5.289792 5.211592 5.526849 26 C 3.187779 2.501881 1.520215 2.534914 3.003670 27 C 3.530554 3.554586 2.528351 3.632796 3.691467 28 C 4.168901 4.687581 3.803897 4.786314 4.704176 29 C 4.503645 5.044317 4.345678 5.136568 5.145628 30 C 4.233928 4.364590 3.844057 4.426537 4.674101 31 C 3.585345 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156850 6.582596 7.538695 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295599 2.645909 1.921543 2.493252 3.074588 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073342 5.684217 5.842369 4.953422 5.699921 37 H 8.504915 6.461465 6.755471 6.299471 7.055878 38 H 9.958016 8.250098 8.488250 8.260479 8.862087 39 H 8.496028 7.238737 6.887867 7.048133 7.168475 40 H 6.745947 5.109824 4.582090 4.582227 4.738104 41 H 3.809763 3.794615 2.720035 3.876126 3.841092 42 H 5.328231 6.089082 5.429933 6.190918 6.118172 43 H 4.911564 5.047596 4.693957 5.099722 5.387773 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217204 6.712439 27 C 4.871201 7.219545 6.525794 10.442679 7.322249 28 C 6.131965 8.520190 7.885137 11.776860 8.707321 29 C 6.577223 8.976023 8.528786 12.829393 9.503759 30 C 5.863392 8.196855 7.934522 12.654993 9.048682 31 C 4.511669 6.824614 6.573914 11.416459 7.715001 32 H 6.717555 7.858969 6.955253 8.688561 7.011038 33 H 5.681828 7.573858 7.147673 11.152990 7.986326 34 H 2.438422 4.158144 3.134368 7.031790 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892628 7.118909 6.249188 9.674092 6.856979 42 H 7.645508 10.047784 9.609153 13.845686 10.576905 43 H 6.507027 8.756777 8.636387 13.551736 9.826342 44 H 3.372594 5.092168 4.961936 9.806324 6.069308 45 H 2.548818 3.861787 3.477727 8.049282 4.410260 46 H 2.756492 4.803652 4.175084 8.525117 5.056947 47 H 2.704896 4.535588 4.423418 9.433450 5.598571 48 H 3.435119 5.728403 5.400112 10.195724 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007539 8.961580 7.862376 6.660561 27 C 8.639127 9.535584 9.288871 8.078751 7.007697 28 C 10.025490 10.920459 10.649298 9.419004 8.374432 29 C 10.786256 11.782318 11.638441 10.462437 9.334677 30 C 10.268262 11.367145 11.386866 10.303469 9.083364 31 C 8.911376 10.036433 10.117919 9.085117 7.830571 32 H 7.761404 8.185148 7.909297 7.165213 6.686188 33 H 8.994878 9.944504 9.993471 9.095111 8.052687 34 H 5.046309 5.933753 5.780068 4.672034 3.486332 35 H 6.797127 8.063770 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190142 8.970351 8.591795 7.330647 6.363153 42 H 11.865144 12.848920 12.675956 11.480416 10.375951 43 H 10.999971 12.151715 12.254728 11.216860 9.963317 44 H 7.014826 8.169436 8.490481 7.730038 6.501694 45 H 5.329019 6.429452 6.741464 6.042626 4.859327 46 H 6.421428 7.399883 7.262372 6.094700 4.867630 47 H 6.813357 7.961422 8.092909 7.109041 5.797972 48 H 7.821817 8.914313 8.894376 7.769380 6.492915 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541926 5.454296 6.250328 7.045527 7.114165 33 H 3.003858 3.439692 3.809140 3.825684 3.427338 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098643 36 H 7.272077 8.294958 9.591127 10.017104 9.193428 37 H 8.274158 9.081166 10.453924 11.100048 10.457226 38 H 9.982895 10.554102 11.939669 12.772528 12.313094 39 H 8.090889 8.121509 9.406847 10.543299 10.526777 40 H 5.850896 6.085939 7.431128 8.438516 8.276096 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959727 4.887286 4.937918 4.012281 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330279 3.687993 4.792463 5.498564 5.264550 47 H 4.011964 4.752237 5.686137 6.010540 5.442429 48 H 2.666319 3.208603 3.972329 4.292071 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985632 4.160224 0.000000 34 H 4.430154 4.904161 4.871770 0.000000 35 H 2.818475 7.099684 4.746423 3.496034 0.000000 36 H 7.823064 8.658687 8.503192 5.196760 5.216681 37 H 9.077258 8.223386 9.177906 5.574803 6.812900 38 H 10.968041 8.931091 10.784757 6.955770 8.937266 39 H 9.386368 7.220481 9.367270 4.969300 8.062795 40 H 7.080906 6.347662 7.469340 2.716938 5.603335 41 H 3.370826 5.078899 4.003743 3.170885 4.529639 42 H 3.392104 7.810203 4.588061 6.932725 6.068785 43 H 2.137154 7.923259 3.976929 6.554193 4.568836 44 H 2.783449 5.160957 2.709676 3.634153 2.581677 45 H 4.090474 4.596334 3.803752 2.544769 3.047870 46 H 4.263418 7.280268 6.127754 2.638599 3.063296 47 H 4.439474 8.510899 6.752208 3.891692 2.521596 48 H 3.086875 7.768242 5.615347 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326248 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743699 10.009851 7.271409 5.399497 42 H 11.085380 12.184608 13.843439 11.519459 9.460391 43 H 9.704462 11.105257 13.066676 11.492369 9.196635 44 H 5.979349 7.016372 8.971310 8.255889 6.075101 45 H 4.761623 5.418996 7.242092 6.629237 4.570243 46 H 5.819870 6.867585 8.431887 6.314234 3.971988 47 H 5.435432 7.015252 8.902933 7.514354 5.115260 48 H 6.733477 8.114480 9.912033 8.024167 5.638477 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933767 4.492467 0.000000 45 H 4.541886 7.159916 6.058753 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760915 4.392314 47 H 4.919924 6.935397 6.024055 4.927447 4.838894 48 H 3.562827 5.198339 4.597862 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695884284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152114909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3452 126. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000351 -0.000003265 -0.000002141 2 9 -0.000000351 -0.000001516 -0.000000997 3 9 0.000002526 0.000003085 0.000001538 4 8 0.000000755 0.000000826 0.000000394 5 7 -0.000002032 0.000000768 0.000001043 6 7 -0.000002472 0.000001456 0.000001632 7 7 -0.000002879 0.000002432 0.000002400 8 7 0.000000438 -0.000000989 -0.000000792 9 7 -0.000000289 0.000001650 0.000001217 10 6 -0.000002809 0.000002342 0.000002354 11 6 -0.000002437 0.000001263 0.000001548 12 6 -0.000001417 -0.000000328 0.000000129 13 6 0.000000154 -0.000000120 -0.000000109 14 6 0.000000891 -0.000001273 -0.000001170 15 6 0.000002526 -0.000001061 -0.000001376 16 6 0.000000501 -0.000001759 -0.000001252 17 6 -0.000000556 -0.000002812 -0.000001872 18 6 -0.000000153 -0.000001602 -0.000001134 19 6 -0.000000217 0.000001115 0.000000846 20 6 -0.000000206 -0.000000899 -0.000000566 21 6 -0.000001012 -0.000001416 -0.000000710 22 6 -0.000001058 -0.000000744 -0.000000277 23 6 -0.000000230 0.000000407 0.000000375 24 6 0.000000672 0.000000902 0.000000534 25 6 0.000000633 0.000000295 -0.000000024 26 6 0.000000630 0.000000364 0.000000121 27 6 0.000001488 0.000001515 0.000000693 28 6 0.000001774 0.000001986 0.000000864 29 6 0.000001438 0.000001231 0.000000521 30 6 0.000000765 0.000000029 -0.000000158 31 6 0.000000297 -0.000000322 -0.000000416 32 1 -0.000003167 0.000003139 0.000003013 33 1 -0.000002238 0.000000937 0.000001219 34 1 0.000000534 0.000000514 0.000000236 35 1 0.000000468 -0.000001990 -0.000001515 36 1 -0.000000925 -0.000003506 -0.000002272 37 1 -0.000001648 -0.000002322 -0.000001201 38 1 -0.000001691 -0.000001137 -0.000000382 39 1 0.000001248 0.000001834 0.000000960 40 1 0.000001296 0.000000641 0.000000113 41 1 0.000001713 0.000002102 0.000001075 42 1 0.000001778 0.000001573 0.000000681 43 1 0.000000468 -0.000000578 -0.000000499 44 1 -0.000001893 -0.000001024 -0.000000260 45 1 -0.000001835 -0.000000726 -0.000000034 46 1 0.000002971 -0.000000332 -0.000000962 47 1 0.000002986 -0.000001890 -0.000002079 48 1 0.000002915 -0.000000795 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000022 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= -1.36D-12 DEPred=-1.34D-11 R= 1.02D-01 Trust test= 1.02D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-7.57870571D-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= 2.82644634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 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-0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00000 -0.00000 1.24103 D6 -0.87300 -0.00000 0.00000 -0.00000 -0.00000 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00000 -0.00000 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 0.00000 0.00000 -0.01233 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.091597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996088 7.974786 6.693970 2 9 0 -2.038125 10.787592 2.824720 3 9 0 2.440937 9.512460 0.035162 4 8 0 1.047964 8.396766 4.481097 5 7 0 1.087954 11.138981 5.108307 6 7 0 2.083371 10.848625 5.971067 7 7 0 2.747619 12.428217 4.491598 8 7 0 -0.526358 7.362089 6.472250 9 7 0 3.815198 4.285631 11.925235 10 6 0 3.051669 11.648958 5.561522 11 6 0 1.503451 12.072346 4.231497 12 6 0 -0.148072 10.400035 5.135558 13 6 0 -0.088707 9.166191 4.191894 14 6 0 -1.387575 8.313197 4.362779 15 6 0 -1.368410 7.090123 3.438879 16 6 0 -1.515886 7.867165 5.790908 17 6 0 -2.201042 7.295003 8.054201 18 6 0 -0.886086 7.039119 7.760470 19 6 0 3.019303 4.756735 11.220323 20 6 0 0.115067 6.461041 8.663561 21 6 0 -0.087290 6.431100 10.051185 22 6 0 0.859971 5.870667 10.893296 23 6 0 2.038730 5.334198 10.354924 24 6 0 2.256680 5.368023 8.970774 25 6 0 1.300307 5.927622 8.137036 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189585 9.340261 2.017445 28 6 0 1.330592 9.824671 0.724672 29 6 0 0.366467 10.621251 0.122431 30 6 0 -0.777357 10.936650 0.850036 31 6 0 -0.915589 10.450055 2.140772 32 1 0 4.011473 11.675314 6.058952 33 1 0 0.873592 12.455470 3.441219 34 1 0 0.878916 7.970452 5.343518 35 1 0 -2.246654 8.942990 4.115824 36 1 0 -2.738722 7.101010 8.971618 37 1 0 -0.983938 6.867188 10.480746 38 1 0 0.701003 5.852529 11.966628 39 1 0 3.171279 4.953763 8.558875 40 1 0 1.460939 5.950283 7.064519 41 1 0 1.965235 8.729721 2.462904 42 1 0 0.512647 10.983703 -0.889365 43 1 0 -1.563614 11.555352 0.430272 44 1 0 -0.969555 11.061136 4.855777 45 1 0 -0.295166 10.072931 6.166294 46 1 0 -0.483400 6.483235 3.642196 47 1 0 -2.259522 6.476110 3.593539 48 1 0 -1.340554 7.402897 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240705 4.790770 0.000000 5 N 5.404244 3.887237 5.496630 2.813314 0.000000 6 N 5.880684 5.185553 6.094929 3.050196 1.348895 7 N 7.594318 5.326677 5.334372 4.375104 2.190194 8 N 2.554237 5.227235 7.407094 2.741120 4.327962 9 N 9.347172 12.623639 13.060711 8.942830 10.043743 10 C 7.166404 5.842777 5.956365 3.969749 2.078860 11 C 6.565030 4.021489 5.004110 3.712096 1.346330 12 C 4.052366 3.010394 5.788333 2.423203 1.440328 13 C 4.016552 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830028 15 C 3.745342 3.807491 5.653683 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927355 4.236827 17 C 1.715935 6.290644 9.527333 4.953484 5.854226 18 C 2.542637 6.303957 8.767376 4.042035 5.266846 19 C 8.187103 11.508040 12.167960 7.909057 9.045437 20 C 3.981206 7.579403 9.442992 4.702163 5.955625 21 C 4.702655 8.660634 10.779955 6.014859 6.926571 22 C 6.077075 9.883169 11.561192 6.894404 7.827720 23 C 6.762003 10.152055 11.140786 6.697969 7.882035 24 C 6.290519 9.251544 9.851674 5.549007 7.041913 25 C 4.973161 7.936318 8.932662 4.418851 6.031298 26 C 5.250957 2.377754 3.626516 2.353828 2.971198 27 C 6.422948 3.628301 2.350528 2.641934 3.577590 28 C 7.600970 4.084810 1.343788 4.028587 4.582853 29 C 7.841918 3.621063 2.353818 4.940723 5.064341 30 C 6.917150 2.347579 3.612445 4.792433 4.653299 31 C 5.584536 1.357130 4.071725 3.680850 3.646240 32 H 7.950036 6.917077 6.590187 4.692642 3.120632 33 H 6.755097 3.411742 4.766456 4.193427 2.135012 34 H 4.103583 4.773861 5.744244 0.976776 3.184116 35 H 2.854103 2.261193 6.240962 3.359508 4.114245 36 H 2.453039 7.201811 10.606799 6.015210 6.773022 37 H 4.428904 8.665773 11.306523 6.516443 7.169662 38 H 6.780367 10.743936 12.600886 7.913703 8.667922 39 H 7.116240 9.698040 9.693750 5.743780 7.382654 40 H 4.909278 7.322493 7.941118 3.581885 5.557740 41 H 6.564036 4.515821 2.594784 2.241728 3.684063 42 H 8.880978 4.509914 2.595691 5.985037 6.027202 43 H 7.355702 2.558905 4.512865 5.762481 5.393347 44 H 4.124481 2.311247 6.104767 3.362980 2.074409 45 H 3.460583 3.835983 6.737297 2.730095 2.041769 46 H 4.225122 4.648971 5.544244 2.590450 5.127827 47 H 3.521539 4.385086 6.631424 3.926340 5.936539 48 H 4.645029 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383811 6.348823 0.000000 9 N 9.029077 11.077021 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762090 0.000000 11 C 2.204519 1.319944 5.597108 11.187972 2.084516 12 C 2.424593 3.593499 3.340503 9.959577 3.461156 13 C 3.273220 4.333058 2.940467 9.943084 4.231073 14 C 4.589385 5.835223 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159803 10.332144 6.695199 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943390 7.970651 2.304699 7.761209 7.263701 18 C 5.150920 7.275418 1.375945 6.857772 6.449178 19 C 8.095788 10.207899 6.473313 1.162879 8.917725 20 C 5.511320 7.742273 2.454619 5.390909 6.720176 21 C 6.393251 8.655122 3.724016 4.831616 7.565460 22 C 7.106695 9.356623 4.867431 3.508648 8.162107 23 C 7.044792 9.230721 5.076138 2.592529 7.992430 24 C 6.250222 8.375582 4.238422 3.511323 7.190629 25 C 5.433312 7.592211 2.857606 4.834383 6.514156 26 C 3.988637 4.244573 4.400542 11.270058 4.569795 27 C 4.324944 4.252573 5.167486 11.428361 4.621463 28 C 5.398131 4.793345 6.522823 12.739970 5.448418 29 C 6.099673 5.293830 7.193016 13.832571 6.152253 30 C 5.866556 5.283106 6.667067 13.710859 6.112849 31 C 4.880961 4.781067 5.333736 12.494646 5.373829 32 H 2.099694 2.149602 6.274283 9.437119 1.081367 33 H 3.231972 2.148492 6.090117 12.139928 3.144864 34 H 3.182516 4.908104 1.902350 8.094359 4.277825 35 H 5.081584 6.101703 3.318344 10.928126 6.122462 36 H 6.804447 8.862824 3.348067 7.720368 8.114260 37 H 6.752587 8.984401 4.064769 5.637615 7.959285 38 H 7.925823 10.163876 5.828668 3.486415 8.952631 39 H 6.529142 8.519958 4.881246 3.491907 7.336488 40 H 5.057353 7.087954 2.508651 5.651563 6.104451 41 H 4.100112 4.290292 4.914601 10.616402 4.393600 42 H 7.039244 6.003040 8.269764 14.831891 6.964420 43 H 6.670860 5.986902 7.427305 14.625821 6.902125 44 H 3.257206 3.977300 4.061078 10.898558 4.124785 45 H 2.509433 4.196489 2.737831 9.140751 3.748455 46 H 5.573921 6.819369 2.963687 9.587291 6.547154 47 H 6.605472 7.829787 3.475025 10.541233 7.670728 48 H 6.033844 6.809996 4.161063 11.277634 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152576 4.730158 4.783380 3.914721 4.694300 18 C 6.595219 4.327884 4.230246 3.663205 4.348722 19 C 10.230331 8.882763 8.860127 8.893532 9.232962 20 C 7.284061 5.294499 5.230217 4.917838 5.467517 21 C 8.259715 6.318191 6.466222 6.131149 6.767434 22 C 9.124388 7.394787 7.527898 7.325644 7.875346 23 C 9.120610 7.595169 7.562612 7.517965 7.907183 24 C 8.244759 6.768520 6.539466 6.571778 6.834381 25 C 7.283690 5.577558 5.289786 5.211592 5.526856 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632796 3.691468 28 C 4.168902 4.687580 3.803897 4.786315 4.704177 29 C 4.503646 5.044317 4.345678 5.136569 5.145629 30 C 4.233930 4.364591 3.844057 4.426538 4.674102 31 C 3.585346 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156849 6.582595 7.538693 33 H 1.080761 2.852962 3.508402 4.808386 5.814940 34 H 4.295598 2.645907 1.921542 2.493252 3.074590 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073348 5.684222 5.842372 4.953421 5.699918 37 H 8.504933 6.461480 6.755481 6.299475 7.055878 38 H 9.958027 8.250107 8.488256 8.260482 8.862088 39 H 8.496003 7.238720 6.887858 7.048132 7.168484 40 H 6.745923 5.109805 4.582079 4.582226 4.738113 41 H 3.809765 3.794614 2.720035 3.876126 3.841093 42 H 5.328232 6.089082 5.429933 6.190919 6.118173 43 H 4.911565 5.047597 4.693958 5.099723 5.387773 44 H 2.743725 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960957 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217204 6.712439 27 C 4.871201 7.219547 6.525795 10.442679 7.322250 28 C 6.131966 8.520191 7.885139 11.776860 8.707322 29 C 6.577224 8.976025 8.528787 12.829393 9.503760 30 C 5.863393 8.196857 7.934524 12.654993 9.048683 31 C 4.511670 6.824617 6.573915 11.416458 7.715002 32 H 6.717555 7.858975 6.955253 8.688550 7.011035 33 H 5.681829 7.573863 7.147674 11.152984 7.986325 34 H 2.438422 4.158146 3.134369 7.031790 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892628 7.118910 6.249190 9.674093 6.856980 42 H 7.645509 10.047786 9.609155 13.845686 10.576906 43 H 6.507029 8.756780 8.636389 13.551736 9.826343 44 H 3.372595 5.092174 4.961938 9.806320 6.069308 45 H 2.548819 3.861793 3.477729 8.049277 4.410259 46 H 2.756492 4.803650 4.175086 8.525124 5.056951 47 H 2.704896 4.535583 4.423418 9.433456 5.598573 48 H 3.435119 5.728401 5.400113 10.195729 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007543 8.961580 7.862372 6.660556 27 C 8.639132 9.535588 9.288872 8.078747 7.007693 28 C 10.025496 10.920464 10.649298 9.418999 8.374428 29 C 10.786261 11.782323 11.638441 10.462433 9.334673 30 C 10.268267 11.367149 11.386865 10.303464 9.083359 31 C 8.911381 10.036437 10.117919 9.085113 7.830567 32 H 7.761415 8.185155 7.909288 7.165188 6.686166 33 H 8.994886 9.944509 9.993466 9.095098 8.052675 34 H 5.046314 5.933758 5.780068 4.672029 3.486326 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190148 8.970356 8.591795 7.330643 6.363148 42 H 11.865149 12.848925 12.675956 11.480412 10.375947 43 H 10.999976 12.151719 12.254728 11.216856 9.963313 44 H 7.014833 8.169440 8.490477 7.730028 6.501684 45 H 5.329026 6.429456 6.741460 6.042614 4.859315 46 H 6.421430 7.399887 7.262378 6.094709 4.867638 47 H 6.813356 7.961423 8.092915 7.109051 5.797982 48 H 7.821819 8.914316 8.894381 7.769387 6.492921 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454292 6.250324 7.045524 7.114164 33 H 3.003862 3.439696 3.809144 3.825688 3.427342 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098644 36 H 7.272079 8.294960 9.591129 10.017106 9.193431 37 H 8.274167 9.081176 10.453934 11.100058 10.457235 38 H 9.982902 10.554109 11.939676 12.772535 12.313101 39 H 8.090881 8.121501 9.406838 10.543291 10.526769 40 H 5.850886 6.085929 7.431119 8.438507 8.276087 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012281 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330279 3.687993 4.792464 5.498564 5.264549 47 H 4.011964 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208605 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904157 4.871771 0.000000 35 H 2.818477 7.099683 4.746424 3.496034 0.000000 36 H 7.823066 8.658696 8.503197 5.196762 5.216680 37 H 9.077267 8.223410 9.177922 5.574812 6.812902 38 H 10.968047 8.931107 10.784767 6.955777 8.937268 39 H 9.386360 7.220442 9.367250 4.969292 8.062793 40 H 7.080898 6.347627 7.469319 2.716924 5.603333 41 H 3.370826 5.078895 4.003747 3.170886 4.529640 42 H 3.392104 7.810200 4.588065 6.932725 6.068787 43 H 2.137154 7.923259 3.976932 6.554193 4.568838 44 H 2.783449 5.160958 2.709673 3.634152 2.581677 45 H 4.090474 4.596335 3.803751 2.544768 3.047868 46 H 4.263417 7.280267 6.127757 2.638602 3.063296 47 H 4.439474 8.510897 6.752211 3.891694 2.521596 48 H 3.086875 7.768240 5.615350 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326243 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743709 10.009859 7.271400 5.399486 42 H 11.085382 12.184617 13.843446 11.519451 9.460383 43 H 9.704464 11.105266 13.066683 11.492362 9.196627 44 H 5.979355 7.016387 8.971318 8.255873 6.075085 45 H 4.761630 5.419012 7.242100 6.629220 4.570223 46 H 5.819867 6.867585 8.431890 6.314245 3.972000 47 H 5.435427 7.015247 8.902932 7.514367 5.115274 48 H 6.733474 8.114480 9.912035 8.024175 5.638485 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492467 0.000000 45 H 4.541885 7.159916 6.058753 1.774487 0.000000 46 H 3.526080 6.463851 6.099975 4.760915 4.392314 47 H 4.919926 6.935398 6.024056 4.927447 4.838894 48 H 3.562830 5.198340 4.597862 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695183709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151414447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2579 477. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003224 -0.000002236 2 9 -0.000000369 -0.000001534 -0.000000956 3 9 0.000002505 0.000003095 0.000001539 4 8 0.000000718 0.000000853 0.000000445 5 7 -0.000002157 0.000000739 0.000001070 6 7 -0.000002334 0.000001437 0.000001609 7 7 -0.000002869 0.000002347 0.000002386 8 7 0.000000383 -0.000001006 -0.000000778 9 7 -0.000000234 0.000001638 0.000001253 10 6 -0.000002865 0.000002414 0.000002425 11 6 -0.000002367 0.000001336 0.000001492 12 6 -0.000001507 -0.000000368 0.000000112 13 6 0.000000261 -0.000000080 -0.000000135 14 6 0.000000868 -0.000001291 -0.000001106 15 6 0.000002545 -0.000001067 -0.000001397 16 6 0.000000301 -0.000001696 -0.000001345 17 6 -0.000000484 -0.000002859 -0.000001869 18 6 -0.000000109 -0.000001605 -0.000001044 19 6 -0.000000331 0.000001130 0.000000772 20 6 -0.000000140 -0.000000918 -0.000000639 21 6 -0.000001001 -0.000001397 -0.000000748 22 6 -0.000000992 -0.000000763 -0.000000263 23 6 -0.000000195 0.000000418 0.000000344 24 6 0.000000573 0.000000938 0.000000498 25 6 0.000000641 0.000000237 0.000000062 26 6 0.000000716 0.000000349 0.000000037 27 6 0.000001394 0.000001546 0.000000727 28 6 0.000001813 0.000001925 0.000000954 29 6 0.000001493 0.000001219 0.000000469 30 6 0.000000721 0.000000051 -0.000000158 31 6 0.000000387 -0.000000400 -0.000000297 32 1 -0.000003192 0.000003142 0.000002999 33 1 -0.000002237 0.000000927 0.000001218 34 1 0.000000589 0.000000508 0.000000206 35 1 0.000000461 -0.000001994 -0.000001524 36 1 -0.000000927 -0.000003531 -0.000002232 37 1 -0.000001674 -0.000002283 -0.000001190 38 1 -0.000001691 -0.000001123 -0.000000370 39 1 0.000001225 0.000001831 0.000000980 40 1 0.000001282 0.000000640 0.000000140 41 1 0.000001672 0.000002140 0.000001056 42 1 0.000001780 0.000001586 0.000000651 43 1 0.000000429 -0.000000553 -0.000000515 44 1 -0.000001882 -0.000001025 -0.000000244 45 1 -0.000001815 -0.000000714 -0.000000055 46 1 0.000002946 -0.000000315 -0.000000971 47 1 0.000002994 -0.000001891 -0.000002081 48 1 0.000002918 -0.000000808 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003531 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000019 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= -9.09D-12 DEPred=-2.09D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.13966761D-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= 2.82644633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.723296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974793 6.693972 2 9 0 -2.038126 10.787588 2.824719 3 9 0 2.440940 9.512462 0.035164 4 8 0 1.047967 8.396769 4.481099 5 7 0 1.087949 11.138985 5.108308 6 7 0 2.083365 10.848633 5.971071 7 7 0 2.747613 12.428223 4.491600 8 7 0 -0.526357 7.362087 6.472249 9 7 0 3.815195 4.285620 11.925232 10 6 0 3.051662 11.648967 5.561526 11 6 0 1.503446 12.072348 4.231496 12 6 0 -0.148075 10.400036 5.135558 13 6 0 -0.088707 9.166191 4.191894 14 6 0 -1.387573 8.313195 4.362779 15 6 0 -1.368403 7.090120 3.438880 16 6 0 -1.515885 7.867165 5.790907 17 6 0 -2.201039 7.295009 8.054203 18 6 0 -0.886085 7.039121 7.760470 19 6 0 3.019300 4.756726 11.220321 20 6 0 0.115068 6.461040 8.663560 21 6 0 -0.087283 6.431112 10.051186 22 6 0 0.859977 5.870676 10.893296 23 6 0 2.038729 5.334192 10.354922 24 6 0 2.256672 5.368005 8.970771 25 6 0 1.300301 5.927607 8.137033 26 6 0 0.048404 9.649376 2.757047 27 6 0 1.189587 9.340262 2.017446 28 6 0 1.330593 9.824672 0.724673 29 6 0 0.366468 10.621251 0.122431 30 6 0 -0.777357 10.936648 0.850036 31 6 0 -0.915589 10.450053 2.140772 32 1 0 4.011465 11.675327 6.058958 33 1 0 0.873588 12.455468 3.441216 34 1 0 0.878917 7.970453 5.343520 35 1 0 -2.246653 8.942986 4.115821 36 1 0 -2.738718 7.101019 8.971620 37 1 0 -0.983925 6.867212 10.480748 38 1 0 0.701015 5.852548 11.966629 39 1 0 3.171266 4.953734 8.558870 40 1 0 1.460928 5.950259 7.064515 41 1 0 1.965238 8.729724 2.462906 42 1 0 0.512648 10.983702 -0.889365 43 1 0 -1.563615 11.555348 0.430271 44 1 0 -0.969559 11.061135 4.855776 45 1 0 -0.295168 10.072932 6.166294 46 1 0 -0.483393 6.483234 3.642199 47 1 0 -2.259515 6.476106 3.593538 48 1 0 -1.340547 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790771 0.000000 5 N 5.404237 3.887236 5.496631 2.813314 0.000000 6 N 5.880677 5.185552 6.094933 3.050197 1.348895 7 N 7.594310 5.326676 5.334373 4.375103 2.190194 8 N 2.554237 5.227235 7.407093 2.741120 4.327965 9 N 9.347171 12.623640 13.060711 8.942830 10.043751 10 C 7.166396 5.842776 5.956368 3.969750 2.078860 11 C 6.565023 4.021487 5.004109 3.712094 1.346330 12 C 4.052359 3.010393 5.788334 2.423203 1.440328 13 C 4.016550 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901187 2.439844 3.830028 15 C 3.745346 3.807492 5.653682 2.938094 5.021351 16 C 1.737269 4.195222 7.175796 2.927356 4.236827 17 C 1.715935 6.290640 9.527332 4.953482 5.854220 18 C 2.542637 6.303955 8.767375 4.042034 5.266845 19 C 8.187103 11.508040 12.167961 7.909057 9.045444 20 C 3.981205 7.579402 9.442991 4.702162 5.955626 21 C 4.702655 8.660629 10.779950 6.014854 6.926564 22 C 6.077075 9.883165 11.561188 6.894400 7.827716 23 C 6.762002 10.152055 11.140786 6.697968 7.882040 24 C 6.290518 9.251547 9.851678 5.549012 7.041927 25 C 4.973161 7.936321 8.932667 4.418856 6.031313 26 C 5.250954 2.377754 3.626516 2.353828 2.971198 27 C 6.422947 3.628301 2.350528 2.641935 3.577591 28 C 7.600969 4.084810 1.343788 4.028588 4.582854 29 C 7.841916 3.621063 2.353818 4.940723 5.064342 30 C 6.917147 2.347579 3.612445 4.792433 4.653299 31 C 5.584533 1.357130 4.071725 3.680850 3.646240 32 H 7.950028 6.917076 6.590192 4.692644 3.120632 33 H 6.755090 3.411740 4.766452 4.193424 2.135012 34 H 4.103582 4.773861 5.744245 0.976776 3.184119 35 H 2.854103 2.261191 6.240961 3.359508 4.114245 36 H 2.453039 7.201807 10.606798 6.015208 6.773015 37 H 4.428905 8.665764 11.306515 6.516434 7.169646 38 H 6.780368 10.743930 12.600880 7.913697 8.667912 39 H 7.116239 9.698047 9.693758 5.743789 7.382677 40 H 4.909277 7.322500 7.941127 3.581897 5.557764 41 H 6.564035 4.515820 2.594784 2.241729 3.684064 42 H 8.880976 4.509914 2.595691 5.985038 6.027202 43 H 7.355698 2.558906 4.512865 5.762481 5.393346 44 H 4.124473 2.311246 6.104768 3.362980 2.074409 45 H 3.460575 3.835982 6.737297 2.730094 2.041768 46 H 4.225126 4.648971 5.544245 2.590450 5.127827 47 H 3.521546 4.385086 6.631422 3.926340 5.936539 48 H 4.645033 3.482840 4.929886 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383815 6.348826 0.000000 9 N 9.029087 11.077030 7.618972 0.000000 10 C 1.321310 1.358097 5.657648 9.762101 0.000000 11 C 2.204519 1.319944 5.597110 11.187980 2.084516 12 C 2.424593 3.593499 3.340505 9.959582 3.461156 13 C 3.273221 4.333057 2.940468 9.943085 4.231074 14 C 4.589386 5.835222 2.469041 10.024014 5.680774 15 C 5.696764 6.822401 3.159800 10.332138 6.695200 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943384 7.970645 2.304699 7.761209 7.263695 18 C 5.150919 7.275417 1.375945 6.857772 6.449177 19 C 8.095797 10.207907 6.473313 1.162879 8.917735 20 C 5.511322 7.742275 2.454619 5.390909 6.720178 21 C 6.393243 8.655113 3.724015 4.831616 7.565450 22 C 7.106689 9.356618 4.867430 3.508648 8.162101 23 C 7.044800 9.230728 5.076137 2.592529 7.992438 24 C 6.250242 8.375600 4.238423 3.511323 7.190650 25 C 5.433331 7.592227 2.857607 4.834383 6.514175 26 C 3.988638 4.244572 4.400542 11.270058 4.569796 27 C 4.324947 4.252574 5.167486 11.428361 4.621466 28 C 5.398134 4.793346 6.522823 12.739971 5.448420 29 C 6.099675 5.293831 7.193016 13.832572 6.152254 30 C 5.866556 5.283106 6.667066 13.710860 6.112850 31 C 4.880961 4.781067 5.333735 12.494647 5.373829 32 H 2.099694 2.149602 6.274287 9.437131 1.081367 33 H 3.231972 2.148492 6.090119 12.139934 3.144864 34 H 3.182520 4.908106 1.902350 8.094359 4.277828 35 H 5.081584 6.101703 3.318345 10.928126 6.122462 36 H 6.804440 8.862816 3.348067 7.720367 8.114252 37 H 6.752568 8.984382 4.064767 5.637615 7.959265 38 H 7.925811 10.163864 5.828667 3.486416 8.952618 39 H 6.529171 8.519986 4.881247 3.491906 7.336520 40 H 5.057382 7.087981 2.508653 5.651563 6.104481 41 H 4.100116 4.290292 4.914601 10.616402 4.393603 42 H 7.039246 6.003041 8.269764 14.831892 6.964422 43 H 6.670860 5.986902 7.427304 14.625822 6.902125 44 H 3.257205 3.977301 4.061080 10.898563 4.124785 45 H 2.509432 4.196489 2.737834 9.140757 3.748454 46 H 5.573922 6.819368 2.963683 9.587283 6.547155 47 H 6.605473 7.829786 3.475022 10.541226 7.670729 48 H 6.033845 6.809996 4.161060 11.277628 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152571 4.730153 4.783378 3.914721 4.694302 18 C 6.595217 4.327883 4.230245 3.663204 4.348721 19 C 10.230338 8.882768 8.860128 8.893531 9.232957 20 C 7.284063 5.294500 5.230216 4.917838 5.467514 21 C 8.259707 6.318185 6.466217 6.131147 6.767433 22 C 9.124383 7.394783 7.527895 7.325642 7.875344 23 C 9.120615 7.595173 7.562613 7.517964 7.907178 24 C 8.244774 6.768531 6.539471 6.571778 6.834374 25 C 7.283703 5.577569 5.289791 5.211592 5.526849 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530554 3.554586 2.528351 3.632796 3.691467 28 C 4.168901 4.687580 3.803897 4.786314 4.704176 29 C 4.503645 5.044317 4.345678 5.136568 5.145629 30 C 4.233929 4.364590 3.844057 4.426537 4.674102 31 C 3.585345 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156850 6.582596 7.538695 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295599 2.645909 1.921543 2.493252 3.074588 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073342 5.684217 5.842369 4.953421 5.699921 37 H 8.504917 6.461466 6.755472 6.299472 7.055878 38 H 9.958017 8.250099 8.488250 8.260480 8.862087 39 H 8.496026 7.238736 6.887866 7.048133 7.168476 40 H 6.745945 5.109822 4.582089 4.582227 4.738104 41 H 3.809763 3.794615 2.720035 3.876126 3.841092 42 H 5.328231 6.089082 5.429933 6.190918 6.118173 43 H 4.911564 5.047596 4.693957 5.099722 5.387773 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217204 6.712439 27 C 4.871201 7.219546 6.525794 10.442679 7.322250 28 C 6.131966 8.520190 7.885138 11.776860 8.707322 29 C 6.577223 8.976023 8.528786 12.829393 9.503760 30 C 5.863392 8.196855 7.934522 12.654993 9.048682 31 C 4.511669 6.824614 6.573914 11.416459 7.715001 32 H 6.717555 7.858969 6.955253 8.688561 7.011038 33 H 5.681828 7.573858 7.147673 11.152990 7.986326 34 H 2.438422 4.158144 3.134368 7.031790 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892628 7.118909 6.249189 9.674093 6.856979 42 H 7.645508 10.047784 9.609153 13.845686 10.576905 43 H 6.507027 8.756777 8.636387 13.551736 9.826342 44 H 3.372594 5.092169 4.961936 9.806324 6.069308 45 H 2.548818 3.861787 3.477728 8.049282 4.410260 46 H 2.756492 4.803652 4.175085 8.525117 5.056947 47 H 2.704896 4.535588 4.423418 9.433450 5.598571 48 H 3.435119 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007540 8.961580 7.862376 6.660561 27 C 8.639127 9.535584 9.288872 8.078751 7.007697 28 C 10.025491 10.920460 10.649298 9.419004 8.374432 29 C 10.786257 11.782319 11.638441 10.462437 9.334677 30 C 10.268263 11.367146 11.386866 10.303468 9.083363 31 C 8.911376 10.036434 10.117919 9.085116 7.830571 32 H 7.761405 8.185149 7.909297 7.165211 6.686187 33 H 8.994879 9.944504 9.993471 9.095111 8.052687 34 H 5.046309 5.933754 5.780068 4.672033 3.486331 35 H 6.797127 8.063770 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278181 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190143 8.970352 8.591795 7.330647 6.363153 42 H 11.865144 12.848921 12.675957 11.480416 10.375951 43 H 10.999971 12.151715 12.254728 11.216860 9.963316 44 H 7.014827 8.169437 8.490481 7.730037 6.501694 45 H 5.329020 6.429452 6.741464 6.042625 4.859327 46 H 6.421428 7.399883 7.262372 6.094701 4.867630 47 H 6.813357 7.961422 8.092909 7.109041 5.797973 48 H 7.821817 8.914313 8.894376 7.769380 6.492915 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541926 5.454295 6.250328 7.045526 7.114165 33 H 3.003859 3.439692 3.809140 3.825684 3.427339 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098643 36 H 7.272077 8.294958 9.591127 10.017104 9.193428 37 H 8.274159 9.081168 10.453926 11.100049 10.457227 38 H 9.982896 10.554103 11.939670 12.772528 12.313095 39 H 8.090889 8.121509 9.406846 10.543299 10.526776 40 H 5.850895 6.085939 7.431128 8.438515 8.276095 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012281 45 H 3.452595 4.467017 5.684714 6.104646 5.407505 46 H 3.330279 3.687993 4.792464 5.498565 5.264550 47 H 4.011964 4.752238 5.686138 6.010541 5.442429 48 H 2.666319 3.208603 3.972329 4.292071 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985633 4.160224 0.000000 34 H 4.430154 4.904161 4.871771 0.000000 35 H 2.818475 7.099684 4.746423 3.496034 0.000000 36 H 7.823063 8.658687 8.503191 5.196760 5.216681 37 H 9.077258 8.223388 9.177907 5.574804 6.812900 38 H 10.968041 8.931092 10.784758 6.955771 8.937267 39 H 9.386367 7.220478 9.367269 4.969299 8.062795 40 H 7.080906 6.347660 7.469338 2.716937 5.603335 41 H 3.370826 5.078899 4.003743 3.170886 4.529639 42 H 3.392104 7.810203 4.588061 6.932725 6.068785 43 H 2.137154 7.923259 3.976929 6.554193 4.568836 44 H 2.783448 5.160957 2.709675 3.634153 2.581677 45 H 4.090473 4.596334 3.803751 2.544769 3.047869 46 H 4.263418 7.280268 6.127755 2.638599 3.063296 47 H 4.439474 8.510898 6.752209 3.891693 2.521596 48 H 3.086875 7.768241 5.615348 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326248 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743700 10.009853 7.271408 5.399496 42 H 11.085380 12.184609 13.843439 11.519458 9.460391 43 H 9.704461 11.105258 13.066677 11.492369 9.196634 44 H 5.979349 7.016374 8.971311 8.255888 6.075100 45 H 4.761623 5.418998 7.242093 6.629236 4.570241 46 H 5.819870 6.867585 8.431887 6.314235 3.971989 47 H 5.435432 7.015251 8.902933 7.514354 5.115261 48 H 6.733477 8.114480 9.912033 8.024168 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392314 47 H 4.919925 6.935397 6.024055 4.927446 4.838894 48 H 3.562828 5.198340 4.597862 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695898879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152129514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 0.000004 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000250 -0.000003257 -0.000002266 2 9 -0.000000374 -0.000001498 -0.000001013 3 9 0.000002540 0.000003088 0.000001508 4 8 0.000000693 0.000000839 0.000000401 5 7 -0.000002163 0.000000769 0.000001005 6 7 -0.000002245 0.000001440 0.000001738 7 7 -0.000002926 0.000002318 0.000002407 8 7 0.000000344 -0.000000950 -0.000000835 9 7 -0.000000226 0.000001616 0.000001264 10 6 -0.000002870 0.000002382 0.000002354 11 6 -0.000002322 0.000001445 0.000001466 12 6 -0.000001579 -0.000000438 0.000000126 13 6 0.000000207 -0.000000062 -0.000000185 14 6 0.000000867 -0.000001294 -0.000001055 15 6 0.000002556 -0.000001087 -0.000001399 16 6 0.000000365 -0.000001689 -0.000001371 17 6 -0.000000449 -0.000002838 -0.000001885 18 6 -0.000000098 -0.000001687 -0.000000900 19 6 -0.000000211 0.000001097 0.000000880 20 6 -0.000000116 -0.000000913 -0.000000750 21 6 -0.000001044 -0.000001391 -0.000000823 22 6 -0.000001084 -0.000000738 -0.000000184 23 6 -0.000000206 0.000000415 0.000000270 24 6 0.000000576 0.000000963 0.000000368 25 6 0.000000595 0.000000288 0.000000112 26 6 0.000000819 0.000000331 -0.000000008 27 6 0.000001314 0.000001570 0.000000778 28 6 0.000001797 0.000001890 0.000001046 29 6 0.000001529 0.000001217 0.000000431 30 6 0.000000652 0.000000078 -0.000000130 31 6 0.000000417 -0.000000451 -0.000000244 32 1 -0.000003204 0.000003131 0.000002998 33 1 -0.000002236 0.000000918 0.000001250 34 1 0.000000572 0.000000540 0.000000198 35 1 0.000000493 -0.000002022 -0.000001501 36 1 -0.000000953 -0.000003523 -0.000002217 37 1 -0.000001687 -0.000002309 -0.000001166 38 1 -0.000001697 -0.000001145 -0.000000338 39 1 0.000001246 0.000001843 0.000000993 40 1 0.000001298 0.000000644 0.000000158 41 1 0.000001665 0.000002147 0.000001031 42 1 0.000001777 0.000001597 0.000000630 43 1 0.000000427 -0.000000541 -0.000000529 44 1 -0.000001843 -0.000001026 -0.000000233 45 1 -0.000001807 -0.000000696 -0.000000048 46 1 0.000002933 -0.000000312 -0.000000976 47 1 0.000002991 -0.000001891 -0.000002082 48 1 0.000002912 -0.000000810 -0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001492 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 0.000000034 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= -8.64D-12 DEPred=-1.72D-12 R= 5.01D+00 Trust test= 5.01D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.48937210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 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0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-3.875934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974783 6.693969 2 9 0 -2.038123 10.787594 2.824722 3 9 0 2.440935 9.512459 0.035160 4 8 0 1.047964 8.396764 4.481095 5 7 0 1.087956 11.138980 5.108306 6 7 0 2.083377 10.848622 5.971062 7 7 0 2.747620 12.428217 4.491595 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815198 4.285634 11.925238 10 6 0 3.051673 11.648956 5.561516 11 6 0 1.503451 12.072346 4.231496 12 6 0 -0.148070 10.400034 5.135559 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387575 8.313197 4.362780 15 6 0 -1.368411 7.090123 3.438879 16 6 0 -1.515886 7.867165 5.790908 17 6 0 -2.201043 7.295000 8.054200 18 6 0 -0.886087 7.039119 7.760471 19 6 0 3.019302 4.756737 11.220326 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087295 6.431094 10.051185 22 6 0 0.859967 5.870663 10.893296 23 6 0 2.038730 5.334200 10.354926 24 6 0 2.256683 5.368030 8.970777 25 6 0 1.300310 5.927628 8.137038 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017444 28 6 0 1.330590 9.824670 0.724671 29 6 0 0.366466 10.621253 0.122431 30 6 0 -0.777357 10.936652 0.850038 31 6 0 -0.915588 10.450056 2.140774 32 1 0 4.011479 11.675311 6.058943 33 1 0 0.873589 12.455472 3.441221 34 1 0 0.878917 7.970451 5.343518 35 1 0 -2.246654 8.942991 4.115825 36 1 0 -2.738724 7.101006 8.971616 37 1 0 -0.983946 6.867177 10.480746 38 1 0 0.700996 5.852520 11.966628 39 1 0 3.171285 4.953776 8.558878 40 1 0 1.460945 5.950294 7.064522 41 1 0 1.965234 8.729719 2.462902 42 1 0 0.512646 10.983705 -0.889365 43 1 0 -1.563613 11.555355 0.430275 44 1 0 -0.969552 11.061135 4.855780 45 1 0 -0.295161 10.072929 6.166295 46 1 0 -0.483402 6.483234 3.642195 47 1 0 -2.259524 6.476111 3.593539 48 1 0 -1.340556 7.402898 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629173 4.240705 4.790770 0.000000 5 N 5.404248 3.887236 5.496629 2.813316 0.000000 6 N 5.880690 5.185551 6.094925 3.050196 1.348895 7 N 7.594321 5.326673 5.334371 4.375106 2.190194 8 N 2.554236 5.227234 7.407094 2.741121 4.327962 9 N 9.347172 12.623638 13.060713 8.942831 10.043742 10 C 7.166409 5.842775 5.956360 3.969750 2.078860 11 C 6.565032 4.021486 5.004111 3.712098 1.346330 12 C 4.052369 3.010394 5.788333 2.423203 1.440328 13 C 4.016553 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830028 15 C 3.745339 3.807492 5.653683 2.938094 5.021352 16 C 1.737269 4.195223 7.175796 2.927356 4.236828 17 C 1.715935 6.290644 9.527334 4.953485 5.854229 18 C 2.542637 6.303957 8.767377 4.042036 5.266848 19 C 8.187103 11.508038 12.167963 7.909058 9.045436 20 C 3.981206 7.579402 9.442993 4.702164 5.955625 21 C 4.702655 8.660634 10.779958 6.014863 6.926576 22 C 6.077075 9.883169 11.561196 6.894407 7.827724 23 C 6.762003 10.152054 11.140788 6.697970 7.882034 24 C 6.290519 9.251541 9.851673 5.549006 7.041908 25 C 4.973162 7.936315 8.932662 4.418849 6.031293 26 C 5.250957 2.377754 3.626516 2.353828 2.971197 27 C 6.422948 3.628301 2.350528 2.641934 3.577590 28 C 7.600970 4.084809 1.343788 4.028587 4.582852 29 C 7.841918 3.621063 2.353818 4.940723 5.064340 30 C 6.917150 2.347579 3.612445 4.792432 4.653297 31 C 5.584536 1.357130 4.071725 3.680850 3.646239 32 H 7.950042 6.917074 6.590181 4.692642 3.120632 33 H 6.755098 3.411738 4.766460 4.193430 2.135012 34 H 4.103585 4.773861 5.744244 0.976776 3.184116 35 H 2.854103 2.261193 6.240962 3.359508 4.114245 36 H 2.453039 7.201810 10.606800 6.015212 6.773026 37 H 4.428904 8.665775 11.306528 6.516449 7.169671 38 H 6.780367 10.743937 12.600891 7.913708 8.667928 39 H 7.116240 9.698037 9.693749 5.743777 7.382646 40 H 4.909279 7.322489 7.941116 3.581880 5.557731 41 H 6.564036 4.515820 2.594784 2.241728 3.684063 42 H 8.880978 4.509914 2.595691 5.985037 6.027200 43 H 7.355702 2.558905 4.512865 5.762481 5.393345 44 H 4.124482 2.311248 6.104768 3.362981 2.074409 45 H 3.460588 3.835984 6.737296 2.730095 2.041769 46 H 4.225119 4.648971 5.544245 2.590450 5.127828 47 H 3.521535 4.385086 6.631424 3.926340 5.936539 48 H 4.645027 3.482839 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383812 6.348824 0.000000 9 N 9.029077 11.077023 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762092 0.000000 11 C 2.204520 1.319944 5.597108 11.187973 2.084516 12 C 2.424593 3.593499 3.340501 9.959574 3.461156 13 C 3.273220 4.333058 2.940467 9.943084 4.231073 14 C 4.589386 5.835223 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159805 10.332146 6.695199 16 C 4.677204 6.377217 1.303263 8.881318 5.934405 17 C 5.943396 7.970656 2.304699 7.761209 7.263707 18 C 5.150924 7.275421 1.375945 6.857772 6.449182 19 C 8.095788 10.207901 6.473313 1.162879 8.917727 20 C 5.511322 7.742276 2.454619 5.390909 6.720179 21 C 6.393260 8.655130 3.724016 4.831617 7.565469 22 C 7.106701 9.356631 4.867432 3.508648 8.162116 23 C 7.044793 9.230723 5.076138 2.592529 7.992432 24 C 6.250217 8.375579 4.238422 3.511323 7.190625 25 C 5.433307 7.592208 2.857606 4.834383 6.514152 26 C 3.988635 4.244571 4.400542 11.270058 4.569792 27 C 4.324941 4.252573 5.167486 11.428362 4.621460 28 C 5.398128 4.793343 6.522824 12.739972 5.448414 29 C 6.099669 5.293827 7.193017 13.832572 6.152248 30 C 5.866553 5.283102 6.667066 13.710859 6.112845 31 C 4.880959 4.781064 5.333735 12.494646 5.373826 32 H 2.099694 2.149602 6.274285 9.437122 1.081367 33 H 3.231973 2.148492 6.090117 12.139928 3.144864 34 H 3.182515 4.908105 1.902351 8.094360 4.277825 35 H 5.081584 6.101702 3.318344 10.928126 6.122462 36 H 6.804455 8.862829 3.348067 7.720369 8.114267 37 H 6.752601 8.984413 4.064770 5.637615 7.959299 38 H 7.925833 10.163886 5.828669 3.486416 8.952643 39 H 6.529131 8.519951 4.881245 3.491907 7.336479 40 H 5.057341 7.087946 2.508650 5.651563 6.104441 41 H 4.100110 4.290293 4.914602 10.616405 4.393598 42 H 7.039240 6.003036 8.269765 14.831893 6.964415 43 H 6.670857 5.986898 7.427304 14.625821 6.902121 44 H 3.257206 3.977300 4.061075 10.898554 4.124785 45 H 2.509434 4.196489 2.737829 9.140747 3.748455 46 H 5.573920 6.819370 2.963688 9.587293 6.547154 47 H 6.605472 7.829787 3.475026 10.541235 7.670729 48 H 6.033844 6.809996 4.161064 11.277636 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952258 2.506223 1.501652 2.481447 17 C 7.152579 4.730159 4.783381 3.914721 4.694299 18 C 6.595220 4.327884 4.230247 3.663205 4.348723 19 C 10.230332 8.882760 8.860127 8.893532 9.232964 20 C 7.284063 5.294498 5.230217 4.917838 5.467518 21 C 8.259720 6.318193 6.466224 6.131150 6.767434 22 C 9.124392 7.394788 7.527900 7.325644 7.875347 23 C 9.120610 7.595167 7.562612 7.517965 7.907185 24 C 8.244755 6.768515 6.539464 6.571777 6.834383 25 C 7.283686 5.577553 5.289784 5.211592 5.526858 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530557 3.554585 2.528351 3.632796 3.691468 28 C 4.168902 4.687580 3.803897 4.786315 4.704177 29 C 4.503645 5.044317 4.345678 5.136569 5.145630 30 C 4.233927 4.364590 3.844057 4.426538 4.674102 31 C 3.585344 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508404 4.808386 5.814941 34 H 4.295600 2.645906 1.921542 2.493253 3.074591 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073352 5.684224 5.842373 4.953421 5.699917 37 H 8.504943 6.461485 6.755485 6.299476 7.055877 38 H 9.958034 8.250109 8.488259 8.260483 8.862088 39 H 8.495996 7.238713 6.887854 7.048131 7.168487 40 H 6.745915 5.109796 4.582074 4.582225 4.738117 41 H 3.809767 3.794614 2.720035 3.876126 3.841093 42 H 5.328231 6.089082 5.429933 6.190919 6.118174 43 H 4.911562 5.047596 4.693958 5.099723 5.387774 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960959 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033515 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402340 26 C 3.850661 6.217953 5.720225 10.217204 6.712440 27 C 4.871201 7.219548 6.525796 10.442680 7.322251 28 C 6.131966 8.520192 7.885140 11.776861 8.707323 29 C 6.577224 8.976025 8.528788 12.829394 9.503761 30 C 5.863393 8.196857 7.934524 12.654993 9.048683 31 C 4.511670 6.824617 6.573915 11.416458 7.715002 32 H 6.717557 7.858983 6.955259 8.688553 7.011040 33 H 5.681829 7.573864 7.147675 11.152985 7.986326 34 H 2.438423 4.158148 3.134371 7.031791 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409379 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024656 2.679261 4.596060 2.151553 41 H 4.892628 7.118911 6.249191 9.674095 6.856981 42 H 7.645509 10.047786 9.609155 13.845687 10.576907 43 H 6.507028 8.756780 8.636389 13.551735 9.826343 44 H 3.372594 5.092174 4.961936 9.806316 6.069305 45 H 2.548820 3.861796 3.477729 8.049273 4.410257 46 H 2.756493 4.803649 4.175087 8.525127 5.056953 47 H 2.704895 4.535581 4.423418 9.433458 5.598574 48 H 3.435119 5.728400 5.400113 10.195731 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961580 7.862370 6.660555 27 C 8.639135 9.535591 9.288873 8.078746 7.007692 28 C 10.025498 10.920467 10.649300 9.418999 8.374427 29 C 10.786264 11.782325 11.638442 10.462432 9.334672 30 C 10.268269 11.367151 11.386865 10.303463 9.083358 31 C 8.911382 10.036438 10.117918 9.085110 7.830565 32 H 7.761427 8.185166 7.909291 7.165185 6.686162 33 H 8.994890 9.944512 9.993466 9.095095 8.052672 34 H 5.046317 5.933761 5.780069 4.672027 3.486324 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970360 8.591797 7.330643 6.363148 42 H 11.865152 12.848927 12.675958 11.480412 10.375947 43 H 10.999977 12.151720 12.254728 11.216855 9.963311 44 H 7.014833 8.169440 8.490474 7.730021 6.501678 45 H 5.329028 6.429456 6.741456 6.042607 4.859308 46 H 6.421431 7.399888 7.262381 6.094713 4.867642 47 H 6.813355 7.961422 8.092917 7.109054 5.797986 48 H 7.821819 8.914317 8.894382 7.769389 6.492923 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541922 5.454288 6.250319 7.045518 7.114159 33 H 3.003864 3.439700 3.809148 3.825689 3.427341 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272080 8.294960 9.591129 10.017106 9.193431 37 H 8.274171 9.081180 10.453938 11.100062 10.457239 38 H 9.982905 10.554113 11.939680 12.772538 12.313103 39 H 8.090878 8.121498 9.406836 10.543289 10.526766 40 H 5.850883 6.085926 7.431116 8.438505 8.276085 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084986 44 H 2.726533 3.959726 4.887286 4.937918 4.012282 45 H 3.452595 4.467016 5.684714 6.104646 5.407506 46 H 3.330279 3.687993 4.792464 5.498565 5.264550 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666320 3.208605 3.972331 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985634 4.160224 0.000000 34 H 4.430153 4.904157 4.871772 0.000000 35 H 2.818476 7.099683 4.746423 3.496034 0.000000 36 H 7.823066 8.658705 8.503198 5.196764 5.216680 37 H 9.077270 8.223427 9.177929 5.574817 6.812903 38 H 10.968049 8.931122 10.784773 6.955780 8.937268 39 H 9.386357 7.220432 9.367244 4.969288 8.062792 40 H 7.080895 6.347616 7.469313 2.716919 5.603332 41 H 3.370825 5.078892 4.003752 3.170886 4.529639 42 H 3.392104 7.810194 4.588066 6.932725 6.068787 43 H 2.137155 7.923254 3.976929 6.554193 4.568837 44 H 2.783449 5.160958 2.709672 3.634151 2.581677 45 H 4.090474 4.596335 3.803750 2.544766 3.047870 46 H 4.263418 7.280266 6.127759 2.638603 3.063296 47 H 4.439474 8.510897 6.752211 3.891695 2.521596 48 H 3.086875 7.768239 5.615352 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743714 10.009864 7.271398 5.399483 42 H 11.085382 12.184621 13.843449 11.519449 9.460381 43 H 9.704464 11.105269 13.066685 11.492359 9.196625 44 H 5.979356 7.016390 8.971319 8.255865 6.075077 45 H 4.761633 5.419018 7.242102 6.629211 4.570213 46 H 5.819866 6.867585 8.431891 6.314250 3.972005 47 H 5.435424 7.015244 8.902930 7.514372 5.115280 48 H 6.733472 8.114480 9.912035 8.024178 5.638488 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933767 4.492467 0.000000 45 H 4.541885 7.159916 6.058753 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392314 47 H 4.919925 6.935399 6.024057 4.927446 4.838894 48 H 3.562829 5.198341 4.597863 4.426219 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695122528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151353280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2754 381. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000337 -0.000003224 -0.000002120 2 9 -0.000000371 -0.000001543 -0.000000931 3 9 0.000002474 0.000003094 0.000001578 4 8 0.000000774 0.000000884 0.000000420 5 7 -0.000002081 0.000000712 0.000001098 6 7 -0.000002565 0.000001448 0.000001469 7 7 -0.000002827 0.000002418 0.000002348 8 7 0.000000528 -0.000001058 -0.000000775 9 7 -0.000000344 0.000001711 0.000001161 10 6 -0.000002809 0.000002422 0.000002442 11 6 -0.000002437 0.000001170 0.000001619 12 6 -0.000001326 -0.000000255 0.000000108 13 6 0.000000238 -0.000000122 -0.000000014 14 6 0.000000896 -0.000001265 -0.000001212 15 6 0.000002523 -0.000001053 -0.000001383 16 6 0.000000370 -0.000001779 -0.000001170 17 6 -0.000000637 -0.000002848 -0.000001820 18 6 -0.000000171 -0.000001474 -0.000001357 19 6 -0.000000236 0.000001064 0.000000829 20 6 -0.000000248 -0.000000908 -0.000000415 21 6 -0.000000960 -0.000001425 -0.000000599 22 6 -0.000001011 -0.000000749 -0.000000360 23 6 -0.000000256 0.000000440 0.000000452 24 6 0.000000678 0.000000874 0.000000628 25 6 0.000000695 0.000000227 -0.000000099 26 6 0.000000513 0.000000376 0.000000191 27 6 0.000001566 0.000001482 0.000000642 28 6 0.000001808 0.000002035 0.000000716 29 6 0.000001379 0.000001236 0.000000575 30 6 0.000000837 -0.000000004 -0.000000188 31 6 0.000000289 -0.000000255 -0.000000518 32 1 -0.000003142 0.000003149 0.000003023 33 1 -0.000002248 0.000000947 0.000001180 34 1 0.000000546 0.000000472 0.000000257 35 1 0.000000428 -0.000001970 -0.000001551 36 1 -0.000000902 -0.000003521 -0.000002280 37 1 -0.000001624 -0.000002291 -0.000001235 38 1 -0.000001676 -0.000001118 -0.000000413 39 1 0.000001254 0.000001814 0.000000953 40 1 0.000001279 0.000000647 0.000000074 41 1 0.000001746 0.000002083 0.000001115 42 1 0.000001782 0.000001557 0.000000716 43 1 0.000000482 -0.000000602 -0.000000473 44 1 -0.000001925 -0.000001026 -0.000000268 45 1 -0.000001841 -0.000000761 -0.000000047 46 1 0.000002982 -0.000000331 -0.000000956 47 1 0.000002984 -0.000001890 -0.000002075 48 1 0.000002922 -0.000000790 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000044 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 8.64D-12 DEPred=-3.88D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.09486089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87300 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 3.13451 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0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-4.884016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974794 6.693972 2 9 0 -2.038126 10.787588 2.824718 3 9 0 2.440940 9.512462 0.035164 4 8 0 1.047967 8.396770 4.481100 5 7 0 1.087948 11.138985 5.108308 6 7 0 2.083364 10.848634 5.971072 7 7 0 2.747613 12.428223 4.491601 8 7 0 -0.526357 7.362087 6.472249 9 7 0 3.815195 4.285619 11.925231 10 6 0 3.051661 11.648968 5.561529 11 6 0 1.503446 12.072348 4.231496 12 6 0 -0.148076 10.400037 5.135557 13 6 0 -0.088707 9.166192 4.191894 14 6 0 -1.387573 8.313195 4.362779 15 6 0 -1.368403 7.090120 3.438880 16 6 0 -1.515885 7.867165 5.790907 17 6 0 -2.201039 7.295010 8.054203 18 6 0 -0.886084 7.039121 7.760470 19 6 0 3.019301 4.756725 11.220320 20 6 0 0.115068 6.461040 8.663560 21 6 0 -0.087282 6.431113 10.051186 22 6 0 0.859978 5.870678 10.893295 23 6 0 2.038729 5.334192 10.354921 24 6 0 2.256672 5.368003 8.970770 25 6 0 1.300300 5.927605 8.137033 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189587 9.340263 2.017447 28 6 0 1.330593 9.824672 0.724673 29 6 0 0.366468 10.621250 0.122430 30 6 0 -0.777358 10.936647 0.850035 31 6 0 -0.915589 10.450053 2.140771 32 1 0 4.011464 11.675327 6.058961 33 1 0 0.873590 12.455468 3.441215 34 1 0 0.878917 7.970454 5.343520 35 1 0 -2.246653 8.942986 4.115821 36 1 0 -2.738718 7.101020 8.971621 37 1 0 -0.983923 6.867215 10.480748 38 1 0 0.701017 5.852550 11.966629 39 1 0 3.171265 4.953731 8.558869 40 1 0 1.460926 5.950256 7.064515 41 1 0 1.965238 8.729724 2.462907 42 1 0 0.512647 10.983701 -0.889366 43 1 0 -1.563615 11.555347 0.430270 44 1 0 -0.969559 11.061136 4.855775 45 1 0 -0.295170 10.072933 6.166294 46 1 0 -0.483392 6.483234 3.642199 47 1 0 -2.259514 6.476105 3.593538 48 1 0 -1.340546 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629170 4.240705 4.790771 0.000000 5 N 5.404236 3.887237 5.496632 2.813314 0.000000 6 N 5.880675 5.185552 6.094934 3.050197 1.348895 7 N 7.594309 5.326677 5.334374 4.375102 2.190194 8 N 2.554237 5.227235 7.407093 2.741120 4.327965 9 N 9.347171 12.623640 13.060711 8.942830 10.043751 10 C 7.166395 5.842777 5.956370 3.969749 2.078860 11 C 6.565022 4.021488 5.004109 3.712093 1.346330 12 C 4.052359 3.010393 5.788334 2.423203 1.440328 13 C 4.016549 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901187 2.439844 3.830028 15 C 3.745347 3.807492 5.653682 2.938094 5.021351 16 C 1.737269 4.195222 7.175796 2.927356 4.236827 17 C 1.715935 6.290640 9.527332 4.953482 5.854219 18 C 2.542637 6.303955 8.767375 4.042034 5.266845 19 C 8.187103 11.508041 12.167960 7.909057 9.045444 20 C 3.981205 7.579402 9.442991 4.702162 5.955626 21 C 4.702655 8.660629 10.779950 6.014853 6.926562 22 C 6.077075 9.883165 11.561187 6.894399 7.827714 23 C 6.762002 10.152056 11.140786 6.697968 7.882040 24 C 6.290518 9.251548 9.851678 5.549012 7.041929 25 C 4.973161 7.936322 8.932667 4.418857 6.031314 26 C 5.250954 2.377754 3.626516 2.353828 2.971198 27 C 6.422947 3.628301 2.350528 2.641935 3.577592 28 C 7.600969 4.084810 1.343788 4.028588 4.582855 29 C 7.841916 3.621063 2.353818 4.940723 5.064342 30 C 6.917147 2.347579 3.612445 4.792433 4.653300 31 C 5.584533 1.357130 4.071725 3.680850 3.646240 32 H 7.950027 6.917077 6.590195 4.692643 3.120632 33 H 6.755090 3.411742 4.766451 4.193423 2.135012 34 H 4.103581 4.773861 5.744245 0.976776 3.184118 35 H 2.854104 2.261191 6.240961 3.359509 4.114245 36 H 2.453039 7.201807 10.606798 6.015208 6.773014 37 H 4.428905 8.665764 11.306513 6.516433 7.169643 38 H 6.780368 10.743930 12.600879 7.913695 8.667910 39 H 7.116239 9.698048 9.693759 5.743790 7.382679 40 H 4.909277 7.322501 7.941128 3.581899 5.557766 41 H 6.564035 4.515821 2.594784 2.241729 3.684064 42 H 8.880976 4.509914 2.595691 5.985038 6.027203 43 H 7.355698 2.558905 4.512865 5.762481 5.393347 44 H 4.124473 2.311246 6.104768 3.362980 2.074409 45 H 3.460574 3.835982 6.737298 2.730094 2.041768 46 H 4.225126 4.648971 5.544244 2.590451 5.127827 47 H 3.521547 4.385086 6.631422 3.926341 5.936538 48 H 4.645034 3.482839 4.929885 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383815 6.348825 0.000000 9 N 9.029087 11.077029 7.618972 0.000000 10 C 1.321310 1.358097 5.657648 9.762100 0.000000 11 C 2.204519 1.319944 5.597109 11.187979 2.084516 12 C 2.424593 3.593499 3.340506 9.959583 3.461156 13 C 3.273221 4.333057 2.940468 9.943085 4.231074 14 C 4.589386 5.835222 2.469041 10.024014 5.680773 15 C 5.696764 6.822401 3.159800 10.332138 6.695200 16 C 4.677201 6.377214 1.303263 8.881318 5.934402 17 C 5.943382 7.970644 2.304699 7.761209 7.263693 18 C 5.150918 7.275416 1.375945 6.857772 6.449176 19 C 8.095797 10.207906 6.473313 1.162879 8.917734 20 C 5.511321 7.742274 2.454619 5.390909 6.720177 21 C 6.393240 8.655110 3.724015 4.831616 7.565447 22 C 7.106687 9.356615 4.867430 3.508648 8.162098 23 C 7.044799 9.230727 5.076137 2.592529 7.992436 24 C 6.250243 8.375600 4.238423 3.511323 7.190650 25 C 5.433332 7.592227 2.857607 4.834383 6.514175 26 C 3.988639 4.244573 4.400542 11.270058 4.569796 27 C 4.324948 4.252574 5.167486 11.428361 4.621467 28 C 5.398136 4.793347 6.522823 12.739970 5.448422 29 C 6.099676 5.293832 7.193016 13.832572 6.152256 30 C 5.866557 5.283107 6.667066 13.710860 6.112852 31 C 4.880962 4.781068 5.333735 12.494647 5.373831 32 H 2.099694 2.149602 6.274286 9.437130 1.081367 33 H 3.231972 2.148492 6.090119 12.139934 3.144864 34 H 3.182520 4.908105 1.902350 8.094359 4.277828 35 H 5.081584 6.101703 3.318345 10.928126 6.122462 36 H 6.804438 8.862815 3.348067 7.720367 8.114250 37 H 6.752564 8.984378 4.064767 5.637615 7.959260 38 H 7.925808 10.163861 5.828667 3.486415 8.952614 39 H 6.529173 8.519987 4.881247 3.491906 7.336522 40 H 5.057385 7.087983 2.508653 5.651563 6.104483 41 H 4.100117 4.290292 4.914601 10.616402 4.393604 42 H 7.039247 6.003043 8.269764 14.831892 6.964425 43 H 6.670862 5.986904 7.427304 14.625822 6.902127 44 H 3.257205 3.977301 4.061081 10.898564 4.124785 45 H 2.509432 4.196489 2.737835 9.140758 3.748454 46 H 5.573922 6.819368 2.963682 9.587282 6.547155 47 H 6.605473 7.829786 3.475022 10.541226 7.670729 48 H 6.033846 6.809995 4.161060 11.277627 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506222 1.501652 2.481448 17 C 7.152570 4.730152 4.783378 3.914721 4.694302 18 C 6.595217 4.327883 4.230245 3.663204 4.348721 19 C 10.230338 8.882768 8.860128 8.893531 9.232956 20 C 7.284062 5.294501 5.230216 4.917838 5.467514 21 C 8.259705 6.318184 6.466216 6.131147 6.767433 22 C 9.124381 7.394783 7.527894 7.325642 7.875343 23 C 9.120614 7.595173 7.562613 7.517964 7.907178 24 C 8.244774 6.768532 6.539472 6.571778 6.834374 25 C 7.283704 5.577570 5.289792 5.211592 5.526849 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530554 3.554586 2.528351 3.632796 3.691467 28 C 4.168901 4.687581 3.803897 4.786314 4.704176 29 C 4.503646 5.044317 4.345678 5.136568 5.145628 30 C 4.233930 4.364590 3.844057 4.426537 4.674101 31 C 3.585346 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156850 6.582596 7.538695 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295599 2.645909 1.921543 2.493252 3.074588 35 H 4.885646 2.750797 2.170792 1.093455 2.159325 36 H 8.073341 5.684216 5.842369 4.953422 5.699921 37 H 8.504914 6.461465 6.755471 6.299471 7.055878 38 H 9.958014 8.250099 8.488250 8.260479 8.862087 39 H 8.496028 7.238738 6.887867 7.048133 7.168475 40 H 6.745947 5.109825 4.582090 4.582227 4.738103 41 H 3.809763 3.794615 2.720035 3.876126 3.841092 42 H 5.328232 6.089082 5.429933 6.190918 6.118172 43 H 4.911566 5.047596 4.693957 5.099722 5.387772 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217204 6.712439 27 C 4.871201 7.219546 6.525794 10.442679 7.322249 28 C 6.131966 8.520190 7.885138 11.776860 8.707321 29 C 6.577223 8.976023 8.528786 12.829393 9.503759 30 C 5.863392 8.196855 7.934522 12.654993 9.048682 31 C 4.511669 6.824614 6.573914 11.416459 7.715001 32 H 6.717554 7.858967 6.955251 8.688559 7.011036 33 H 5.681828 7.573858 7.147673 11.152990 7.986326 34 H 2.438422 4.158144 3.134367 7.031790 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492740 1.080919 2.214264 6.611137 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892629 7.118909 6.249189 9.674092 6.856979 42 H 7.645508 10.047784 9.609153 13.845686 10.576905 43 H 6.507027 8.756777 8.636387 13.551736 9.826342 44 H 3.372594 5.092169 4.961937 9.806325 6.069309 45 H 2.548818 3.861786 3.477728 8.049283 4.410261 46 H 2.756492 4.803652 4.175084 8.525116 5.056947 47 H 2.704896 4.535588 4.423418 9.433449 5.598571 48 H 3.435119 5.728403 5.400112 10.195723 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007539 8.961580 7.862376 6.660561 27 C 8.639127 9.535584 9.288871 8.078751 7.007697 28 C 10.025490 10.920459 10.649298 9.419004 8.374433 29 C 10.786256 11.782318 11.638441 10.462437 9.334677 30 C 10.268262 11.367145 11.386866 10.303469 9.083364 31 C 8.911376 10.036433 10.117919 9.085117 7.830571 32 H 7.761401 8.185145 7.909295 7.165212 6.686187 33 H 8.994878 9.944503 9.993470 9.095111 8.052687 34 H 5.046308 5.933753 5.780068 4.672034 3.486331 35 H 6.797127 8.063770 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190142 8.970351 8.591795 7.330647 6.363153 42 H 11.865144 12.848920 12.675956 11.480416 10.375951 43 H 10.999971 12.151715 12.254728 11.216861 9.963317 44 H 7.014828 8.169437 8.490482 7.730039 6.501696 45 H 5.329020 6.429452 6.741465 6.042627 4.859329 46 H 6.421427 7.399883 7.262371 6.094699 4.867629 47 H 6.813357 7.961422 8.092909 7.109040 5.797972 48 H 7.821817 8.914313 8.894375 7.769380 6.492915 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541927 5.454297 6.250330 7.045529 7.114167 33 H 3.003859 3.439691 3.809139 3.825684 3.427340 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272077 8.294958 9.591127 10.017104 9.193428 37 H 8.274157 9.081166 10.453924 11.100048 10.457226 38 H 9.982895 10.554102 11.939669 12.772527 12.313094 39 H 8.090890 8.121510 9.406847 10.543299 10.526777 40 H 5.850896 6.085940 7.431129 8.438516 8.276096 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330279 3.687993 4.792464 5.498564 5.264550 47 H 4.011964 4.752238 5.686137 6.010540 5.442428 48 H 2.666319 3.208603 3.972329 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985633 4.160225 0.000000 34 H 4.430154 4.904160 4.871770 0.000000 35 H 2.818475 7.099684 4.746424 3.496034 0.000000 36 H 7.823063 8.658685 8.503191 5.196760 5.216681 37 H 9.077258 8.223383 9.177905 5.574802 6.812900 38 H 10.968041 8.931087 10.784757 6.955770 8.937266 39 H 9.386368 7.220480 9.367270 4.969300 8.062795 40 H 7.080907 6.347662 7.469340 2.716938 5.603335 41 H 3.370826 5.078900 4.003742 3.170886 4.529639 42 H 3.392104 7.810206 4.588061 6.932725 6.068785 43 H 2.137154 7.923261 3.976931 6.554193 4.568835 44 H 2.783448 5.160957 2.709676 3.634154 2.581677 45 H 4.090473 4.596334 3.803752 2.544770 3.047869 46 H 4.263417 7.280268 6.127754 2.638599 3.063296 47 H 4.439473 8.510898 6.752208 3.891692 2.521596 48 H 3.086875 7.768242 5.615347 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743699 10.009851 7.271409 5.399497 42 H 11.085379 12.184608 13.843438 11.519459 9.460392 43 H 9.704461 11.105257 13.066676 11.492369 9.196635 44 H 5.979349 7.016373 8.971311 8.255890 6.075103 45 H 4.761623 5.418996 7.242092 6.629239 4.570244 46 H 5.819870 6.867585 8.431887 6.314233 3.971987 47 H 5.435433 7.015252 8.902933 7.514353 5.115259 48 H 6.733477 8.114480 9.912033 8.024167 5.638476 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526080 6.463852 6.099975 4.760915 4.392313 47 H 4.919925 6.935396 6.024055 4.927447 4.838893 48 H 3.562828 5.198339 4.597862 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695790533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152021165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2794 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 722 43. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000273 -0.000003268 -0.000002241 2 9 -0.000000363 -0.000001508 -0.000001016 3 9 0.000002536 0.000003086 0.000001520 4 8 0.000000697 0.000000826 0.000000400 5 7 -0.000002062 0.000000788 0.000001048 6 7 -0.000002351 0.000001437 0.000001677 7 7 -0.000002861 0.000002354 0.000002403 8 7 0.000000294 -0.000000923 -0.000000837 9 7 -0.000000226 0.000001606 0.000001268 10 6 -0.000002856 0.000002381 0.000002368 11 6 -0.000002426 0.000001360 0.000001502 12 6 -0.000001522 -0.000000397 0.000000135 13 6 0.000000164 -0.000000082 -0.000000182 14 6 0.000000858 -0.000001306 -0.000001092 15 6 0.000002553 -0.000001060 -0.000001370 16 6 0.000000477 -0.000001707 -0.000001376 17 6 -0.000000506 -0.000002808 -0.000001879 18 6 -0.000000079 -0.000001687 -0.000001002 19 6 -0.000000414 0.000001239 0.000000685 20 6 -0.000000117 -0.000000920 -0.000000653 21 6 -0.000001013 -0.000001414 -0.000000747 22 6 -0.000000923 -0.000000808 -0.000000274 23 6 -0.000000153 0.000000372 0.000000355 24 6 0.000000589 0.000000933 0.000000590 25 6 0.000000654 0.000000266 0.000000067 26 6 0.000000770 0.000000331 0.000000034 27 6 0.000001374 0.000001550 0.000000756 28 6 0.000001785 0.000001915 0.000001006 29 6 0.000001513 0.000001215 0.000000459 30 6 0.000000695 0.000000060 -0.000000135 31 6 0.000000384 -0.000000413 -0.000000281 32 1 -0.000003203 0.000003134 0.000002992 33 1 -0.000002234 0.000000934 0.000001235 34 1 0.000000570 0.000000537 0.000000188 35 1 0.000000498 -0.000002011 -0.000001494 36 1 -0.000000947 -0.000003524 -0.000002208 37 1 -0.000001697 -0.000002307 -0.000001183 38 1 -0.000001712 -0.000001135 -0.000000378 39 1 0.000001199 0.000001865 0.000000974 40 1 0.000001289 0.000000646 0.000000154 41 1 0.000001657 0.000002140 0.000001042 42 1 0.000001778 0.000001593 0.000000635 43 1 0.000000426 -0.000000542 -0.000000526 44 1 -0.000001852 -0.000001033 -0.000000232 45 1 -0.000001811 -0.000000686 -0.000000045 46 1 0.000002938 -0.000000320 -0.000000978 47 1 0.000002993 -0.000001897 -0.000002087 48 1 0.000002912 -0.000000814 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001491 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 0.000000032 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= 1.82D-11 DEPred=-4.88D-12 R=-3.72D+00 Trust test=-3.72D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.49927607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 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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=-4.127413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974783 6.693969 2 9 0 -2.038124 10.787594 2.824721 3 9 0 2.440936 9.512458 0.035161 4 8 0 1.047964 8.396764 4.481095 5 7 0 1.087955 11.138980 5.108307 6 7 0 2.083375 10.848622 5.971064 7 7 0 2.747620 12.428216 4.491596 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815198 4.285634 11.925237 10 6 0 3.051672 11.648955 5.561519 11 6 0 1.503451 12.072346 4.231496 12 6 0 -0.148071 10.400034 5.135558 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368412 7.090123 3.438879 16 6 0 -1.515886 7.867165 5.790908 17 6 0 -2.201043 7.295000 8.054201 18 6 0 -0.886087 7.039119 7.760470 19 6 0 3.019303 4.756738 11.220325 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087293 6.431096 10.051185 22 6 0 0.859968 5.870664 10.893296 23 6 0 2.038730 5.334200 10.354925 24 6 0 2.256683 5.368029 8.970776 25 6 0 1.300310 5.927627 8.137037 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017445 28 6 0 1.330591 9.824670 0.724672 29 6 0 0.366467 10.621252 0.122431 30 6 0 -0.777357 10.936652 0.850037 31 6 0 -0.915589 10.450056 2.140773 32 1 0 4.011477 11.675310 6.058946 33 1 0 0.873591 12.455471 3.441221 34 1 0 0.878916 7.970452 5.343518 35 1 0 -2.246654 8.942991 4.115825 36 1 0 -2.738723 7.101006 8.971616 37 1 0 -0.983944 6.867179 10.480746 38 1 0 0.700999 5.852522 11.966628 39 1 0 3.171284 4.953774 8.558877 40 1 0 1.460944 5.950291 7.064521 41 1 0 1.965234 8.729719 2.462903 42 1 0 0.512647 10.983704 -0.889365 43 1 0 -1.563613 11.555354 0.430273 44 1 0 -0.969553 11.061136 4.855779 45 1 0 -0.295163 10.072930 6.166295 46 1 0 -0.483402 6.483234 3.642195 47 1 0 -2.259525 6.476111 3.593539 48 1 0 -1.340557 7.402898 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878594 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790770 0.000000 5 N 5.404247 3.887237 5.496629 2.813315 0.000000 6 N 5.880688 5.185552 6.094926 3.050195 1.348895 7 N 7.594321 5.326675 5.334371 4.375106 2.190194 8 N 2.554236 5.227235 7.407094 2.741120 4.327961 9 N 9.347172 12.623638 13.060711 8.942830 10.043741 10 C 7.166408 5.842776 5.956362 3.969749 2.078860 11 C 6.565032 4.021487 5.004111 3.712097 1.346330 12 C 4.052369 3.010394 5.788333 2.423203 1.440328 13 C 4.016553 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985210 5.901187 2.439843 3.830028 15 C 3.745340 3.807492 5.653683 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927355 4.236828 17 C 1.715935 6.290645 9.527333 4.953485 5.854228 18 C 2.542637 6.303957 8.767376 4.042036 5.266847 19 C 8.187103 11.508039 12.167961 7.909057 9.045435 20 C 3.981206 7.579403 9.442992 4.702164 5.955625 21 C 4.702655 8.660635 10.779957 6.014862 6.926575 22 C 6.077075 9.883169 11.561194 6.894406 7.827722 23 C 6.762003 10.152055 11.140787 6.697969 7.882033 24 C 6.290519 9.251542 9.851673 5.549006 7.041908 25 C 4.973162 7.936317 8.932661 4.418849 6.031294 26 C 5.250957 2.377754 3.626516 2.353828 2.971198 27 C 6.422949 3.628301 2.350528 2.641934 3.577590 28 C 7.600970 4.084809 1.343788 4.028587 4.582853 29 C 7.841919 3.621063 2.353818 4.940723 5.064340 30 C 6.917151 2.347579 3.612445 4.792432 4.653298 31 C 5.584537 1.357130 4.071725 3.680850 3.646240 32 H 7.950040 6.917075 6.590183 4.692642 3.120632 33 H 6.755098 3.411740 4.766459 4.193429 2.135012 34 H 4.103584 4.773861 5.744244 0.976776 3.184116 35 H 2.854103 2.261193 6.240962 3.359508 4.114245 36 H 2.453039 7.201812 10.606800 6.015211 6.773025 37 H 4.428904 8.665775 11.306526 6.516447 7.169669 38 H 6.780367 10.743937 12.600889 7.913706 8.667926 39 H 7.116240 9.698038 9.693748 5.743777 7.382647 40 H 4.909279 7.322491 7.941115 3.581881 5.557732 41 H 6.564036 4.515820 2.594784 2.241728 3.684063 42 H 8.880979 4.509914 2.595691 5.985037 6.027201 43 H 7.355703 2.558905 4.512865 5.762481 5.393346 44 H 4.124483 2.311248 6.104768 3.362980 2.074409 45 H 3.460587 3.835984 6.737296 2.730095 2.041769 46 H 4.225120 4.648971 5.544244 2.590450 5.127828 47 H 3.521536 4.385086 6.631424 3.926340 5.936539 48 H 4.645027 3.482839 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383811 6.348823 0.000000 9 N 9.029075 11.077020 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762089 0.000000 11 C 2.204519 1.319944 5.597107 11.187971 2.084516 12 C 2.424593 3.593499 3.340502 9.959574 3.461156 13 C 3.273220 4.333058 2.940467 9.943083 4.231073 14 C 4.589385 5.835223 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159804 10.332146 6.695199 16 C 4.677203 6.377216 1.303263 8.881318 5.934404 17 C 5.943394 7.970654 2.304699 7.761209 7.263705 18 C 5.150922 7.275420 1.375945 6.857772 6.449180 19 C 8.095786 10.207898 6.473313 1.162879 8.917724 20 C 5.511320 7.742274 2.454619 5.390909 6.720177 21 C 6.393257 8.655127 3.724017 4.831616 7.565466 22 C 7.106698 9.356628 4.867432 3.508647 8.162112 23 C 7.044791 9.230721 5.076138 2.592529 7.992430 24 C 6.250217 8.375578 4.238422 3.511323 7.190624 25 C 5.433307 7.592207 2.857606 4.834383 6.514151 26 C 3.988636 4.244572 4.400542 11.270057 4.569793 27 C 4.324942 4.252573 5.167486 11.428361 4.621461 28 C 5.398129 4.793344 6.522823 12.739970 5.448415 29 C 6.099670 5.293828 7.193016 13.832571 6.152250 30 C 5.866554 5.283103 6.667067 13.710858 6.112847 31 C 4.880960 4.781066 5.333736 12.494646 5.373827 32 H 2.099694 2.149602 6.274284 9.437118 1.081367 33 H 3.231973 2.148492 6.090117 12.139926 3.144864 34 H 3.182515 4.908105 1.902351 8.094359 4.277825 35 H 5.081584 6.101703 3.318344 10.928126 6.122462 36 H 6.804452 8.862827 3.348067 7.720368 8.114264 37 H 6.752597 8.984409 4.064770 5.637614 7.959295 38 H 7.925829 10.163882 5.828669 3.486415 8.952638 39 H 6.529132 8.519950 4.881245 3.491907 7.336479 40 H 5.057343 7.087946 2.508651 5.651562 6.104441 41 H 4.100110 4.290292 4.914601 10.616403 4.393599 42 H 7.039241 6.003038 8.269764 14.831891 6.964417 43 H 6.670859 5.986900 7.427305 14.625821 6.902123 44 H 3.257206 3.977300 4.061076 10.898555 4.124785 45 H 2.509433 4.196489 2.737830 9.140748 3.748455 46 H 5.573920 6.819369 2.963688 9.587293 6.547154 47 H 6.605472 7.829787 3.475026 10.541235 7.670728 48 H 6.033844 6.809996 4.161064 11.277636 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481447 17 C 7.152578 4.730159 4.783381 3.914721 4.694299 18 C 6.595220 4.327884 4.230247 3.663205 4.348723 19 C 10.230330 8.882760 8.860127 8.893532 9.232964 20 C 7.284062 5.294498 5.230217 4.917839 5.467518 21 C 8.259718 6.318192 6.466223 6.131150 6.767435 22 C 9.124390 7.394787 7.527900 7.325644 7.875347 23 C 9.120609 7.595167 7.562612 7.517965 7.907185 24 C 8.244755 6.768516 6.539465 6.571778 6.834384 25 C 7.283686 5.577554 5.289785 5.211592 5.526858 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632796 3.691468 28 C 4.168902 4.687580 3.803897 4.786315 4.704177 29 C 4.503646 5.044317 4.345678 5.136569 5.145630 30 C 4.233929 4.364591 3.844057 4.426538 4.674102 31 C 3.585345 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508404 4.808386 5.814941 34 H 4.295599 2.645907 1.921542 2.493252 3.074591 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073351 5.684224 5.842373 4.953421 5.699917 37 H 8.504940 6.461484 6.755484 6.299476 7.055877 38 H 9.958031 8.250109 8.488258 8.260482 8.862088 39 H 8.495997 7.238714 6.887855 7.048132 7.168487 40 H 6.745916 5.109798 4.582075 4.582226 4.738116 41 H 3.809766 3.794614 2.720035 3.876126 3.841093 42 H 5.328232 6.089082 5.429933 6.190919 6.118174 43 H 4.911564 5.047597 4.693958 5.099724 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768580 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720225 10.217203 6.712440 27 C 4.871201 7.219547 6.525795 10.442679 7.322251 28 C 6.131966 8.520191 7.885139 11.776860 8.707323 29 C 6.577224 8.976025 8.528788 12.829393 9.503761 30 C 5.863393 8.196858 7.934524 12.654992 9.048683 31 C 4.511670 6.824617 6.573916 11.416458 7.715002 32 H 6.717556 7.858980 6.955256 8.688549 7.011037 33 H 5.681829 7.573864 7.147675 11.152983 7.986325 34 H 2.438422 4.158147 3.134370 7.031790 3.726188 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024656 2.679262 4.596059 2.151553 41 H 4.892628 7.118911 6.249190 9.674093 6.856980 42 H 7.645509 10.047787 9.609155 13.845686 10.576906 43 H 6.507029 8.756781 8.636389 13.551735 9.826344 44 H 3.372595 5.092175 4.961937 9.806317 6.069306 45 H 2.548819 3.861795 3.477729 8.049273 4.410257 46 H 2.756492 4.803649 4.175087 8.525127 5.056953 47 H 2.704895 4.535582 4.423418 9.433458 5.598574 48 H 3.435119 5.728400 5.400113 10.195731 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961580 7.862371 6.660555 27 C 8.639134 9.535590 9.288872 8.078746 7.007691 28 C 10.025497 10.920466 10.649299 9.418998 8.374427 29 C 10.786263 11.782324 11.638441 10.462432 9.334672 30 C 10.268269 11.367150 11.386865 10.303463 9.083358 31 C 8.911383 10.036438 10.117919 9.085111 7.830566 32 H 7.761422 8.185161 7.909288 7.165183 6.686161 33 H 8.994889 9.944511 9.993465 9.095095 8.052672 34 H 5.046316 5.933760 5.780069 4.672028 3.486324 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940124 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190150 8.970358 8.591796 7.330642 6.363147 42 H 11.865151 12.848926 12.675957 11.480411 10.375946 43 H 10.999977 12.151720 12.254728 11.216855 9.963312 44 H 7.014834 8.169440 8.490475 7.730023 6.501680 45 H 5.329028 6.429456 6.741457 6.042609 4.859310 46 H 6.421431 7.399888 7.262381 6.094713 4.867642 47 H 6.813355 7.961423 8.092917 7.109054 5.797985 48 H 7.821819 8.914317 8.894383 7.769389 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454289 6.250320 7.045520 7.114161 33 H 3.003864 3.439699 3.809147 3.825690 3.427342 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007391 5.058870 4.098645 36 H 7.272080 8.294960 9.591129 10.017106 9.193431 37 H 8.274170 9.081179 10.453937 11.100061 10.457238 38 H 9.982904 10.554112 11.939678 12.772537 12.313103 39 H 8.090878 8.121498 9.406836 10.543289 10.526766 40 H 5.850884 6.085926 7.431116 8.438505 8.276085 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937918 4.012282 45 H 3.452595 4.467016 5.684714 6.104646 5.407506 46 H 3.330279 3.687993 4.792464 5.498564 5.264549 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208605 3.972331 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985635 4.160224 0.000000 34 H 4.430154 4.904157 4.871772 0.000000 35 H 2.818477 7.099683 4.746424 3.496034 0.000000 36 H 7.823067 8.658701 8.503198 5.196764 5.216680 37 H 9.077270 8.223422 9.177927 5.574816 6.812903 38 H 10.968049 8.931116 10.784771 6.955779 8.937268 39 H 9.386358 7.220431 9.367244 4.969289 8.062792 40 H 7.080896 6.347617 7.469314 2.716920 5.603333 41 H 3.370826 5.078892 4.003751 3.170885 4.529640 42 H 3.392104 7.810196 4.588066 6.932725 6.068787 43 H 2.137154 7.923256 3.976931 6.554193 4.568838 44 H 2.783450 5.160958 2.709673 3.634151 2.581677 45 H 4.090474 4.596335 3.803750 2.544767 3.047869 46 H 4.263417 7.280266 6.127759 2.638603 3.063296 47 H 4.439474 8.510897 6.752211 3.891695 2.521596 48 H 3.086875 7.768239 5.615352 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743712 10.009862 7.271397 5.399482 42 H 11.085382 12.184620 13.843448 11.519448 9.460381 43 H 9.704465 11.105269 13.066684 11.492359 9.196625 44 H 5.979356 7.016390 8.971319 8.255867 6.075079 45 H 4.761633 5.419017 7.242102 6.629213 4.570215 46 H 5.819866 6.867585 8.431891 6.314249 3.972005 47 H 5.435425 7.015245 8.902931 7.514372 5.115280 48 H 6.733473 8.114481 9.912035 8.024178 5.638488 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933767 4.492467 0.000000 45 H 4.541885 7.159916 6.058753 1.774487 0.000000 46 H 3.526080 6.463852 6.099975 4.760915 4.392314 47 H 4.919926 6.935399 6.024056 4.927446 4.838894 48 H 3.562830 5.198341 4.597862 4.426219 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695298890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151529658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2389 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003220 -0.000002170 2 9 -0.000000355 -0.000001547 -0.000000931 3 9 0.000002490 0.000003094 0.000001556 4 8 0.000000753 0.000000873 0.000000449 5 7 -0.000002130 0.000000714 0.000001079 6 7 -0.000002439 0.000001448 0.000001543 7 7 -0.000002865 0.000002390 0.000002369 8 7 0.000000497 -0.000001069 -0.000000739 9 7 -0.000000289 0.000001684 0.000001205 10 6 -0.000002830 0.000002401 0.000002440 11 6 -0.000002399 0.000001260 0.000001534 12 6 -0.000001420 -0.000000316 0.000000100 13 6 0.000000291 -0.000000101 -0.000000062 14 6 0.000000888 -0.000001280 -0.000001163 15 6 0.000002530 -0.000001058 -0.000001396 16 6 0.000000268 -0.000001722 -0.000001257 17 6 -0.000000534 -0.000002871 -0.000001857 18 6 -0.000000159 -0.000001519 -0.000001169 19 6 -0.000000146 0.000000999 0.000000923 20 6 -0.000000222 -0.000000901 -0.000000555 21 6 -0.000001002 -0.000001396 -0.000000693 22 6 -0.000001109 -0.000000709 -0.000000275 23 6 -0.000000259 0.000000453 0.000000381 24 6 0.000000634 0.000000919 0.000000438 25 6 0.000000641 0.000000244 -0.000000034 26 6 0.000000592 0.000000380 0.000000107 27 6 0.000001493 0.000001512 0.000000674 28 6 0.000001814 0.000001982 0.000000823 29 6 0.000001423 0.000001234 0.000000524 30 6 0.000000783 0.000000020 -0.000000173 31 6 0.000000319 -0.000000322 -0.000000414 32 1 -0.000003163 0.000003147 0.000003013 33 1 -0.000002237 0.000000933 0.000001202 34 1 0.000000567 0.000000485 0.000000243 35 1 0.000000436 -0.000001978 -0.000001545 36 1 -0.000000905 -0.000003527 -0.000002272 37 1 -0.000001642 -0.000002290 -0.000001213 38 1 -0.000001679 -0.000001125 -0.000000370 39 1 0.000001270 0.000001809 0.000000964 40 1 0.000001285 0.000000646 0.000000102 41 1 0.000001713 0.000002111 0.000001088 42 1 0.000001782 0.000001570 0.000000686 43 1 0.000000460 -0.000000582 -0.000000490 44 1 -0.000001912 -0.000001023 -0.000000266 45 1 -0.000001832 -0.000000747 -0.000000049 46 1 0.000002969 -0.000000322 -0.000000960 47 1 0.000002987 -0.000001888 -0.000002075 48 1 0.000002921 -0.000000796 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001490 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 0.000000029 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= -2.86D-11 DEPred=-4.13D-12 R= 6.94D+00 Trust test= 6.94D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.22424784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 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-0.00000 -0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.963916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974792 6.693971 2 9 0 -2.038126 10.787588 2.824719 3 9 0 2.440939 9.512462 0.035163 4 8 0 1.047967 8.396769 4.481099 5 7 0 1.087950 11.138985 5.108308 6 7 0 2.083366 10.848632 5.971071 7 7 0 2.747615 12.428222 4.491600 8 7 0 -0.526357 7.362088 6.472249 9 7 0 3.815195 4.285621 11.925232 10 6 0 3.051663 11.648966 5.561527 11 6 0 1.503447 12.072347 4.231496 12 6 0 -0.148075 10.400036 5.135557 13 6 0 -0.088706 9.166191 4.191894 14 6 0 -1.387573 8.313195 4.362779 15 6 0 -1.368404 7.090120 3.438880 16 6 0 -1.515885 7.867165 5.790907 17 6 0 -2.201040 7.295008 8.054203 18 6 0 -0.886085 7.039121 7.760470 19 6 0 3.019301 4.756727 11.220321 20 6 0 0.115067 6.461040 8.663560 21 6 0 -0.087284 6.431110 10.051186 22 6 0 0.859976 5.870675 10.893295 23 6 0 2.038729 5.334193 10.354922 24 6 0 2.256673 5.368008 8.970771 25 6 0 1.300302 5.927609 8.137034 26 6 0 0.048404 9.649376 2.757047 27 6 0 1.189587 9.340262 2.017446 28 6 0 1.330593 9.824671 0.724672 29 6 0 0.366467 10.621250 0.122430 30 6 0 -0.777358 10.936648 0.850036 31 6 0 -0.915589 10.450053 2.140772 32 1 0 4.011466 11.675325 6.058959 33 1 0 0.873590 12.455468 3.441216 34 1 0 0.878918 7.970454 5.343520 35 1 0 -2.246653 8.942987 4.115821 36 1 0 -2.738719 7.101018 8.971620 37 1 0 -0.983927 6.867209 10.480748 38 1 0 0.701013 5.852545 11.966629 39 1 0 3.171268 4.953738 8.558871 40 1 0 1.460929 5.950263 7.064516 41 1 0 1.965238 8.729723 2.462905 42 1 0 0.512646 10.983702 -0.889366 43 1 0 -1.563615 11.555348 0.430271 44 1 0 -0.969558 11.061135 4.855776 45 1 0 -0.295169 10.072932 6.166294 46 1 0 -0.483394 6.483234 3.642199 47 1 0 -2.259516 6.476106 3.593538 48 1 0 -1.340547 7.402894 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790772 0.000000 5 N 5.404238 3.887236 5.496632 2.813314 0.000000 6 N 5.880677 5.185552 6.094934 3.050197 1.348895 7 N 7.594311 5.326676 5.334374 4.375103 2.190194 8 N 2.554237 5.227234 7.407094 2.741120 4.327964 9 N 9.347171 12.623639 13.060712 8.942830 10.043750 10 C 7.166397 5.842776 5.956369 3.969749 2.078860 11 C 6.565024 4.021488 5.004110 3.712094 1.346330 12 C 4.052360 3.010392 5.788334 2.423203 1.440328 13 C 4.016550 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901187 2.439844 3.830028 15 C 3.745346 3.807491 5.653682 2.938094 5.021351 16 C 1.737269 4.195221 7.175796 2.927356 4.236827 17 C 1.715935 6.290640 9.527333 4.953482 5.854221 18 C 2.542637 6.303955 8.767376 4.042034 5.266845 19 C 8.187103 11.508040 12.167961 7.909056 9.045443 20 C 3.981205 7.579401 9.442992 4.702162 5.955626 21 C 4.702655 8.660629 10.779952 6.014854 6.926565 22 C 6.077075 9.883165 11.561190 6.894400 7.827716 23 C 6.762003 10.152055 11.140787 6.697968 7.882039 24 C 6.290518 9.251546 9.851678 5.549011 7.041925 25 C 4.973161 7.936320 8.932667 4.418855 6.031311 26 C 5.250955 2.377753 3.626516 2.353828 2.971198 27 C 6.422947 3.628301 2.350528 2.641935 3.577591 28 C 7.600969 4.084810 1.343788 4.028588 4.582855 29 C 7.841916 3.621063 2.353818 4.940724 5.064342 30 C 6.917147 2.347579 3.612445 4.792433 4.653299 31 C 5.584533 1.357130 4.071725 3.680850 3.646240 32 H 7.950029 6.917076 6.590194 4.692643 3.120632 33 H 6.755092 3.411741 4.766452 4.193424 2.135012 34 H 4.103582 4.773861 5.744246 0.976776 3.184118 35 H 2.854104 2.261191 6.240961 3.359509 4.114245 36 H 2.453039 7.201807 10.606799 6.015209 6.773016 37 H 4.428905 8.665765 11.306516 6.516435 7.169648 38 H 6.780368 10.743930 12.600881 7.913697 8.667914 39 H 7.116239 9.698045 9.693758 5.743787 7.382674 40 H 4.909277 7.322498 7.941126 3.581895 5.557760 41 H 6.564036 4.515820 2.594784 2.241729 3.684064 42 H 8.880976 4.509914 2.595691 5.985038 6.027203 43 H 7.355698 2.558906 4.512865 5.762481 5.393346 44 H 4.124474 2.311245 6.104768 3.362980 2.074409 45 H 3.460576 3.835981 6.737298 2.730095 2.041768 46 H 4.225125 4.648971 5.544245 2.590451 5.127827 47 H 3.521545 4.385085 6.631422 3.926341 5.936538 48 H 4.645033 3.482839 4.929885 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383815 6.348825 0.000000 9 N 9.029085 11.077028 7.618972 0.000000 10 C 1.321310 1.358097 5.657647 9.762099 0.000000 11 C 2.204519 1.319944 5.597109 11.187978 2.084516 12 C 2.424593 3.593499 3.340505 9.959581 3.461156 13 C 3.273221 4.333057 2.940468 9.943084 4.231074 14 C 4.589386 5.835222 2.469041 10.024014 5.680773 15 C 5.696764 6.822401 3.159801 10.332139 6.695200 16 C 4.677201 6.377215 1.303263 8.881318 5.934402 17 C 5.943384 7.970646 2.304699 7.761209 7.263696 18 C 5.150919 7.275417 1.375945 6.857772 6.449177 19 C 8.095796 10.207905 6.473313 1.162879 8.917733 20 C 5.511321 7.742275 2.454619 5.390909 6.720177 21 C 6.393244 8.655114 3.724015 4.831616 7.565451 22 C 7.106690 9.356618 4.867431 3.508648 8.162101 23 C 7.044798 9.230726 5.076137 2.592529 7.992436 24 C 6.250239 8.375597 4.238422 3.511323 7.190646 25 C 5.433328 7.592224 2.857607 4.834383 6.514172 26 C 3.988638 4.244573 4.400542 11.270058 4.569796 27 C 4.324948 4.252574 5.167486 11.428361 4.621466 28 C 5.398135 4.793347 6.522823 12.739971 5.448421 29 C 6.099675 5.293832 7.193016 13.832572 6.152256 30 C 5.866557 5.283107 6.667066 13.710859 6.112851 31 C 4.880962 4.781068 5.333735 12.494647 5.373830 32 H 2.099694 2.149602 6.274286 9.437129 1.081367 33 H 3.231972 2.148492 6.090119 12.139933 3.144864 34 H 3.182519 4.908105 1.902350 8.094359 4.277827 35 H 5.081584 6.101703 3.318345 10.928126 6.122462 36 H 6.804440 8.862818 3.348067 7.720367 8.114253 37 H 6.752570 8.984384 4.064767 5.637615 7.959267 38 H 7.925813 10.163865 5.828667 3.486415 8.952619 39 H 6.529167 8.519981 4.881246 3.491906 7.336515 40 H 5.057378 7.087976 2.508652 5.651563 6.104476 41 H 4.100116 4.290292 4.914602 10.616403 4.393604 42 H 7.039247 6.003042 8.269764 14.831892 6.964424 43 H 6.670861 5.986903 7.427304 14.625822 6.902126 44 H 3.257205 3.977301 4.061080 10.898563 4.124785 45 H 2.509432 4.196489 2.737834 9.140756 3.748454 46 H 5.573922 6.819368 2.963683 9.587284 6.547155 47 H 6.605473 7.829786 3.475022 10.541227 7.670729 48 H 6.033845 6.809996 4.161061 11.277628 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506223 1.501652 2.481448 17 C 7.152572 4.730154 4.783378 3.914721 4.694302 18 C 6.595218 4.327884 4.230246 3.663204 4.348722 19 C 10.230337 8.882767 8.860128 8.893531 9.232957 20 C 7.284062 5.294501 5.230216 4.917838 5.467515 21 C 8.259708 6.318186 6.466218 6.131147 6.767433 22 C 9.124383 7.394784 7.527895 7.325642 7.875344 23 C 9.120614 7.595173 7.562612 7.517964 7.907179 24 C 8.244771 6.768530 6.539470 6.571777 6.834375 25 C 7.283701 5.577568 5.289791 5.211592 5.526850 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530554 3.554586 2.528351 3.632796 3.691467 28 C 4.168901 4.687581 3.803897 4.786314 4.704176 29 C 4.503646 5.044317 4.345678 5.136568 5.145628 30 C 4.233929 4.364590 3.844057 4.426537 4.674101 31 C 3.585346 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156849 6.582596 7.538694 33 H 1.080761 2.852962 3.508400 4.808385 5.814937 34 H 4.295599 2.645909 1.921543 2.493252 3.074588 35 H 4.885645 2.750797 2.170792 1.093455 2.159325 36 H 8.073343 5.684218 5.842370 4.953421 5.699921 37 H 8.504919 6.461469 6.755473 6.299472 7.055878 38 H 9.958018 8.250101 8.488251 8.260480 8.862087 39 H 8.496022 7.238734 6.887864 7.048132 7.168476 40 H 6.745942 5.109820 4.582087 4.582226 4.738105 41 H 3.809763 3.794615 2.720035 3.876126 3.841092 42 H 5.328232 6.089082 5.429933 6.190917 6.118172 43 H 4.911565 5.047596 4.693957 5.099722 5.387772 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960956 4.205223 2.766984 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217204 6.712439 27 C 4.871201 7.219546 6.525795 10.442679 7.322250 28 C 6.131966 8.520190 7.885138 11.776860 8.707322 29 C 6.577223 8.976023 8.528786 12.829393 9.503760 30 C 5.863391 8.196855 7.934522 12.654993 9.048682 31 C 4.511669 6.824614 6.573914 11.416459 7.715001 32 H 6.717555 7.858970 6.955252 8.688558 7.011037 33 H 5.681828 7.573859 7.147673 11.152989 7.986326 34 H 2.438422 4.158144 3.134368 7.031790 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492740 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118910 6.249190 9.674093 6.856980 42 H 7.645508 10.047784 9.609153 13.845686 10.576905 43 H 6.507027 8.756777 8.636387 13.551736 9.826342 44 H 3.372594 5.092170 4.961937 9.806324 6.069309 45 H 2.548818 3.861788 3.477728 8.049282 4.410261 46 H 2.756492 4.803651 4.175085 8.525118 5.056948 47 H 2.704896 4.535587 4.423418 9.433450 5.598571 48 H 3.435119 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961580 7.862375 6.660560 27 C 8.639128 9.535585 9.288872 8.078751 7.007697 28 C 10.025492 10.920461 10.649299 9.419003 8.374432 29 C 10.786257 11.782319 11.638441 10.462436 9.334676 30 C 10.268263 11.367146 11.386866 10.303468 9.083362 31 C 8.911377 10.036434 10.117919 9.085116 7.830570 32 H 7.761406 8.185149 7.909295 7.165208 6.686183 33 H 8.994880 9.944505 9.993470 9.095109 8.052685 34 H 5.046310 5.933754 5.780068 4.672033 3.486330 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190144 8.970353 8.591796 7.330647 6.363153 42 H 11.865145 12.848921 12.675957 11.480416 10.375951 43 H 10.999971 12.151715 12.254728 11.216859 9.963316 44 H 7.014829 8.169438 8.490481 7.730036 6.501693 45 H 5.329022 6.429454 6.741464 6.042624 4.859326 46 H 6.421428 7.399884 7.262372 6.094701 4.867631 47 H 6.813357 7.961422 8.092910 7.109042 5.797974 48 H 7.821817 8.914313 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454296 6.250329 7.045528 7.114166 33 H 3.003859 3.439692 3.809140 3.825685 3.427340 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272077 8.294958 9.591128 10.017104 9.193428 37 H 8.274160 9.081169 10.453927 11.100051 10.457228 38 H 9.982897 10.554104 11.939671 12.772529 12.313095 39 H 8.090887 8.121508 9.406845 10.543298 10.526775 40 H 5.850894 6.085938 7.431127 8.438514 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937916 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330279 3.687993 4.792464 5.498564 5.264550 47 H 4.011964 4.752238 5.686137 6.010540 5.442428 48 H 2.666318 3.208603 3.972329 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985633 4.160225 0.000000 34 H 4.430154 4.904160 4.871770 0.000000 35 H 2.818475 7.099683 4.746423 3.496034 0.000000 36 H 7.823064 8.658688 8.503193 5.196760 5.216681 37 H 9.077260 8.223390 9.177910 5.574805 6.812901 38 H 10.968042 8.931093 10.784760 6.955771 8.937267 39 H 9.386366 7.220472 9.367266 4.969298 8.062794 40 H 7.080904 6.347654 7.469335 2.716935 5.603334 41 H 3.370826 5.078899 4.003743 3.170887 4.529639 42 H 3.392104 7.810204 4.588062 6.932725 6.068785 43 H 2.137154 7.923260 3.976930 6.554193 4.568835 44 H 2.783448 5.160957 2.709675 3.634153 2.581677 45 H 4.090473 4.596334 3.803751 2.544769 3.047869 46 H 4.263417 7.280268 6.127755 2.638600 3.063296 47 H 4.439473 8.510898 6.752209 3.891693 2.521596 48 H 3.086875 7.768241 5.615347 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743702 10.009854 7.271407 5.399495 42 H 11.085380 12.184610 13.843440 11.519457 9.460390 43 H 9.704461 11.105259 13.066677 11.492367 9.196633 44 H 5.979351 7.016376 8.971313 8.255886 6.075098 45 H 4.761625 5.419000 7.242095 6.629235 4.570239 46 H 5.819869 6.867585 8.431887 6.314236 3.971990 47 H 5.435431 7.015251 8.902932 7.514356 5.115262 48 H 6.733476 8.114480 9.912033 8.024168 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492465 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526080 6.463852 6.099975 4.760914 4.392314 47 H 4.919925 6.935396 6.024054 4.927446 4.838893 48 H 3.562828 5.198339 4.597862 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695862848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152093483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3419 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3334 925. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000281 -0.000003301 -0.000002163 2 9 -0.000000341 -0.000001515 -0.000001040 3 9 0.000002547 0.000003076 0.000001528 4 8 0.000000726 0.000000848 0.000000319 5 7 -0.000002064 0.000000745 0.000001057 6 7 -0.000002419 0.000001457 0.000001616 7 7 -0.000002795 0.000002416 0.000002341 8 7 0.000000468 -0.000001000 -0.000000725 9 7 -0.000000260 0.000001623 0.000001245 10 6 -0.000002841 0.000002344 0.000002435 11 6 -0.000002510 0.000001297 0.000001550 12 6 -0.000001478 -0.000000342 0.000000132 13 6 0.000000223 -0.000000033 -0.000000051 14 6 0.000000906 -0.000001326 -0.000001159 15 6 0.000002539 -0.000001084 -0.000001384 16 6 0.000000341 -0.000001681 -0.000001360 17 6 -0.000000426 -0.000002817 -0.000001909 18 6 -0.000000270 -0.000001643 -0.000001009 19 6 -0.000000255 0.000001150 0.000000798 20 6 -0.000000223 -0.000000870 -0.000000619 21 6 -0.000000954 -0.000001448 -0.000000695 22 6 -0.000001030 -0.000000753 -0.000000285 23 6 -0.000000293 0.000000439 0.000000393 24 6 0.000000656 0.000000907 0.000000520 25 6 0.000000655 0.000000272 0.000000027 26 6 0.000000651 0.000000331 0.000000120 27 6 0.000001491 0.000001494 0.000000719 28 6 0.000001741 0.000002005 0.000000859 29 6 0.000001420 0.000001230 0.000000539 30 6 0.000000796 0.000000010 -0.000000150 31 6 0.000000262 -0.000000287 -0.000000419 32 1 -0.000003174 0.000003141 0.000002998 33 1 -0.000002232 0.000000944 0.000001224 34 1 0.000000529 0.000000523 0.000000219 35 1 0.000000468 -0.000001986 -0.000001507 36 1 -0.000000911 -0.000003506 -0.000002280 37 1 -0.000001665 -0.000002321 -0.000001205 38 1 -0.000001689 -0.000001145 -0.000000411 39 1 0.000001244 0.000001846 0.000000969 40 1 0.000001302 0.000000646 0.000000112 41 1 0.000001708 0.000002095 0.000001088 42 1 0.000001782 0.000001572 0.000000680 43 1 0.000000464 -0.000000575 -0.000000497 44 1 -0.000001850 -0.000001045 -0.000000231 45 1 -0.000001817 -0.000000711 -0.000000049 46 1 0.000002968 -0.000000328 -0.000000961 47 1 0.000002975 -0.000001899 -0.000002075 48 1 0.000002913 -0.000000793 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001491 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 0.000000035 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= -8.64D-12 DEPred=-2.96D-12 R= 2.92D+00 Trust test= 2.92D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.87659063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 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0.00000 0.00000 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00000 0.00000 -3.04850 D13 0.09834 0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 0.00000 0.00000 0.00000 0.00000 -1.57562 D15 2.56755 0.00000 0.00000 0.00000 0.00000 2.56756 D16 0.51698 0.00000 0.00000 0.00000 0.00000 0.51698 D17 1.45052 0.00000 0.00000 0.00000 0.00000 1.45053 D18 -0.68949 0.00000 0.00000 0.00000 0.00000 -0.68948 D19 -2.74007 0.00000 0.00000 0.00000 0.00000 -2.74006 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D25 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 0.01449 D29 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0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-4.612798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974781 6.693969 2 9 0 -2.038124 10.787595 2.824721 3 9 0 2.440935 9.512457 0.035161 4 8 0 1.047963 8.396764 4.481095 5 7 0 1.087957 11.138979 5.108307 6 7 0 2.083376 10.848620 5.971064 7 7 0 2.747623 12.428213 4.491597 8 7 0 -0.526358 7.362091 6.472251 9 7 0 3.815200 4.285638 11.925237 10 6 0 3.051674 11.648952 5.561518 11 6 0 1.503453 12.072344 4.231497 12 6 0 -0.148070 10.400034 5.135559 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387576 8.313198 4.362780 15 6 0 -1.368413 7.090124 3.438879 16 6 0 -1.515886 7.867165 5.790908 17 6 0 -2.201044 7.294997 8.054200 18 6 0 -0.886087 7.039118 7.760471 19 6 0 3.019304 4.756741 11.220325 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087296 6.431092 10.051185 22 6 0 0.859966 5.870661 10.893296 23 6 0 2.038731 5.334202 10.354925 24 6 0 2.256685 5.368036 8.970777 25 6 0 1.300312 5.927632 8.137038 26 6 0 0.048402 9.649377 2.757046 27 6 0 1.189584 9.340259 2.017444 28 6 0 1.330590 9.824669 0.724671 29 6 0 0.366467 10.621252 0.122431 30 6 0 -0.777357 10.936652 0.850037 31 6 0 -0.915589 10.450057 2.140773 32 1 0 4.011480 11.675305 6.058945 33 1 0 0.873593 12.455471 3.441222 34 1 0 0.878916 7.970452 5.343517 35 1 0 -2.246655 8.942992 4.115826 36 1 0 -2.738725 7.101003 8.971615 37 1 0 -0.983948 6.867171 10.480745 38 1 0 0.700995 5.852516 11.966627 39 1 0 3.171289 4.953784 8.558878 40 1 0 1.460948 5.950300 7.064522 41 1 0 1.965233 8.729718 2.462903 42 1 0 0.512646 10.983704 -0.889365 43 1 0 -1.563613 11.555355 0.430273 44 1 0 -0.969552 11.061137 4.855779 45 1 0 -0.295163 10.072930 6.166295 46 1 0 -0.483404 6.483235 3.642194 47 1 0 -2.259527 6.476113 3.593539 48 1 0 -1.340559 7.402899 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878597 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240706 4.790769 0.000000 5 N 5.404250 3.887238 5.496630 2.813315 0.000000 6 N 5.880691 5.185553 6.094926 3.050194 1.348895 7 N 7.594324 5.326676 5.334371 4.375105 2.190194 8 N 2.554237 5.227236 7.407094 2.741120 4.327960 9 N 9.347172 12.623639 13.060711 8.942830 10.043738 10 C 7.166410 5.842777 5.956362 3.969748 2.078860 11 C 6.565035 4.021488 5.004112 3.712097 1.346330 12 C 4.052372 3.010395 5.788333 2.423203 1.440328 13 C 4.016555 2.880684 4.878260 1.402739 2.473105 14 C 2.852417 2.985210 5.901187 2.439843 3.830028 15 C 3.745338 3.807492 5.653683 2.938094 5.021351 16 C 1.737269 4.195225 7.175796 2.927356 4.236828 17 C 1.715935 6.290647 9.527334 4.953486 5.854230 18 C 2.542637 6.303959 8.767377 4.042036 5.266847 19 C 8.187103 11.508039 12.167960 7.909057 9.045432 20 C 3.981206 7.579403 9.442992 4.702164 5.955624 21 C 4.702655 8.660637 10.779958 6.014864 6.926577 22 C 6.077075 9.883171 11.561195 6.894408 7.827723 23 C 6.762003 10.152055 11.140787 6.697969 7.882031 24 C 6.290519 9.251541 9.851671 5.549004 7.041902 25 C 4.973162 7.936316 8.932659 4.418847 6.031288 26 C 5.250958 2.377754 3.626516 2.353828 2.971198 27 C 6.422949 3.628302 2.350528 2.641934 3.577590 28 C 7.600971 4.084809 1.343788 4.028587 4.582853 29 C 7.841920 3.621063 2.353818 4.940722 5.064341 30 C 6.917152 2.347579 3.612445 4.792432 4.653299 31 C 5.584539 1.357130 4.071725 3.680850 3.646240 32 H 7.950042 6.917076 6.590183 4.692641 3.120632 33 H 6.755101 3.411741 4.766461 4.193429 2.135012 34 H 4.103585 4.773862 5.744244 0.976776 3.184115 35 H 2.854103 2.261194 6.240963 3.359508 4.114245 36 H 2.453039 7.201813 10.606800 6.015212 6.773027 37 H 4.428904 8.665779 11.306529 6.516450 7.169674 38 H 6.780367 10.743939 12.600891 7.913708 8.667929 39 H 7.116240 9.698036 9.693744 5.743774 7.382639 40 H 4.909279 7.322489 7.941112 3.581876 5.557723 41 H 6.564037 4.515821 2.594784 2.241727 3.684063 42 H 8.880980 4.509914 2.595691 5.985036 6.027202 43 H 7.355704 2.558905 4.512865 5.762481 5.393347 44 H 4.124487 2.311249 6.104768 3.362980 2.074409 45 H 3.460590 3.835985 6.737297 2.730095 2.041769 46 H 4.225118 4.648971 5.544244 2.590450 5.127827 47 H 3.521533 4.385087 6.631424 3.926340 5.936539 48 H 4.645026 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383809 6.348822 0.000000 9 N 9.029071 11.077015 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762084 0.000000 11 C 2.204519 1.319944 5.597106 11.187967 2.084516 12 C 2.424593 3.593499 3.340501 9.959573 3.461156 13 C 3.273219 4.333058 2.940467 9.943083 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680772 15 C 5.696762 6.822402 3.159806 10.332147 6.695198 16 C 4.677202 6.377216 1.303263 8.881318 5.934403 17 C 5.943395 7.970656 2.304699 7.761209 7.263707 18 C 5.150921 7.275420 1.375945 6.857772 6.449180 19 C 8.095783 10.207894 6.473313 1.162879 8.917719 20 C 5.511319 7.742273 2.454619 5.390909 6.720175 21 C 6.393259 8.655129 3.724017 4.831616 7.565468 22 C 7.106699 9.356628 4.867432 3.508647 8.162112 23 C 7.044788 9.230718 5.076138 2.592529 7.992425 24 C 6.250209 8.375571 4.238422 3.511323 7.190616 25 C 5.433300 7.592200 2.857606 4.834383 6.514144 26 C 3.988635 4.244572 4.400542 11.270057 4.569793 27 C 4.324942 4.252573 5.167486 11.428360 4.621461 28 C 5.398129 4.793345 6.522824 12.739970 5.448415 29 C 6.099671 5.293829 7.193017 13.832571 6.152250 30 C 5.866554 5.283105 6.667067 13.710858 6.112848 31 C 4.880960 4.781067 5.333736 12.494646 5.373828 32 H 2.099694 2.149602 6.274281 9.437112 1.081367 33 H 3.231972 2.148492 6.090117 12.139923 3.144864 34 H 3.182513 4.908103 1.902350 8.094359 4.277823 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804454 8.862830 3.348067 7.720369 8.114267 37 H 6.752602 8.984415 4.064770 5.637614 7.959301 38 H 7.925832 10.163885 5.828669 3.486415 8.952641 39 H 6.529121 8.519940 4.881245 3.491907 7.336467 40 H 5.057332 7.087936 2.508650 5.651562 6.104430 41 H 4.100110 4.290292 4.914601 10.616402 4.393598 42 H 7.039242 6.003039 8.269765 14.831891 6.964418 43 H 6.670859 5.986901 7.427305 14.625820 6.902124 44 H 3.257206 3.977300 4.061076 10.898553 4.124785 45 H 2.509434 4.196489 2.737829 9.140746 3.748455 46 H 5.573919 6.819369 2.963690 9.587295 6.547153 47 H 6.605471 7.829787 3.475028 10.541237 7.670728 48 H 6.033843 6.809996 4.161065 11.277637 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152580 4.730161 4.783382 3.914721 4.694298 18 C 6.595220 4.327885 4.230247 3.663205 4.348723 19 C 10.230327 8.882759 8.860126 8.893532 9.232966 20 C 7.284060 5.294498 5.230217 4.917839 5.467519 21 C 8.259720 6.318194 6.466225 6.131150 6.767435 22 C 9.124391 7.394788 7.527901 7.325645 7.875347 23 C 9.120606 7.595166 7.562611 7.517965 7.907186 24 C 8.244749 6.768512 6.539463 6.571777 6.834386 25 C 7.283680 5.577550 5.289783 5.211592 5.526860 26 C 3.187782 2.501881 1.520215 2.534914 3.003670 27 C 3.530557 3.554585 2.528351 3.632796 3.691468 28 C 4.168903 4.687580 3.803897 4.786315 4.704177 29 C 4.503647 5.044317 4.345678 5.136569 5.145629 30 C 4.233930 4.364591 3.844057 4.426539 4.674102 31 C 3.585346 3.091978 2.557175 3.118695 3.630327 32 H 3.128483 4.447563 5.156848 6.582594 7.538692 33 H 1.080761 2.852962 3.508404 4.808387 5.814941 34 H 4.295598 2.645906 1.921542 2.493252 3.074591 35 H 4.885646 2.750797 2.170792 1.093455 2.159325 36 H 8.073353 5.684227 5.842374 4.953421 5.699916 37 H 8.504945 6.461489 6.755487 6.299477 7.055877 38 H 9.958034 8.250111 8.488260 8.260483 8.862089 39 H 8.495988 7.238709 6.887852 7.048131 7.168489 40 H 6.745907 5.109792 4.582071 4.582225 4.738119 41 H 3.809766 3.794614 2.720035 3.876126 3.841093 42 H 5.328233 6.089082 5.429933 6.190919 6.118173 43 H 4.911565 5.047597 4.693958 5.099724 5.387773 44 H 2.743724 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768580 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720225 10.217203 6.712440 27 C 4.871201 7.219548 6.525796 10.442679 7.322251 28 C 6.131966 8.520192 7.885140 11.776859 8.707323 29 C 6.577225 8.976026 8.528788 12.829392 9.503761 30 C 5.863394 8.196859 7.934525 12.654992 9.048684 31 C 4.511671 6.824618 6.573916 11.416458 7.715003 32 H 6.717556 7.858982 6.955255 8.688543 7.011035 33 H 5.681830 7.573866 7.147675 11.152980 7.986325 34 H 2.438422 4.158148 3.134371 7.031790 3.726188 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214264 6.611139 2.940845 37 H 4.824678 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892628 7.118911 6.249190 9.674092 6.856980 42 H 7.645509 10.047787 9.609155 13.845685 10.576906 43 H 6.507030 8.756782 8.636390 13.551735 9.826344 44 H 3.372596 5.092177 4.961938 9.806315 6.069306 45 H 2.548820 3.861797 3.477729 8.049272 4.410257 46 H 2.756492 4.803648 4.175088 8.525129 5.056954 47 H 2.704895 4.535580 4.423418 9.433460 5.598575 48 H 3.435119 5.728399 5.400114 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007546 8.961579 7.862369 6.660553 27 C 8.639136 9.535591 9.288872 8.078744 7.007689 28 C 10.025499 10.920467 10.649298 9.418997 8.374425 29 C 10.786265 11.782325 11.638441 10.462430 9.334670 30 C 10.268271 11.367152 11.386865 10.303461 9.083357 31 C 8.911384 10.036440 10.117919 9.085110 7.830564 32 H 7.761424 8.185162 7.909283 7.165173 6.686153 33 H 8.994891 9.944512 9.993463 9.095090 8.052667 34 H 5.046318 5.933761 5.780068 4.672026 3.486322 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190151 8.970359 8.591795 7.330640 6.363145 42 H 11.865152 12.848927 12.675956 11.480409 10.375945 43 H 10.999979 12.151721 12.254728 11.216854 9.963310 44 H 7.014836 8.169442 8.490474 7.730020 6.501677 45 H 5.329030 6.429457 6.741456 6.042605 4.859306 46 H 6.421431 7.399889 7.262383 6.094715 4.867644 47 H 6.813355 7.961423 8.092918 7.109057 5.797988 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541923 5.454289 6.250320 7.045520 7.114161 33 H 3.003865 3.439700 3.809149 3.825691 3.427344 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045832 5.007391 5.058870 4.098645 36 H 7.272080 8.294960 9.591130 10.017107 9.193432 37 H 8.274173 9.081182 10.453940 11.100064 10.457241 38 H 9.982906 10.554114 11.939681 12.772539 12.313105 39 H 8.090876 8.121495 9.406833 10.543285 10.526763 40 H 5.850880 6.085923 7.431113 8.438502 8.276082 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937918 4.012282 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330279 3.687993 4.792463 5.498563 5.264549 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985637 4.160225 0.000000 34 H 4.430154 4.904155 4.871771 0.000000 35 H 2.818478 7.099682 4.746424 3.496034 0.000000 36 H 7.823068 8.658704 8.503200 5.196764 5.216679 37 H 9.077273 8.223428 9.177932 5.574818 6.812904 38 H 10.968051 8.931119 10.784773 6.955781 8.937268 39 H 9.386355 7.220417 9.367236 4.969286 8.062792 40 H 7.080893 6.347604 7.469306 2.716916 5.603332 41 H 3.370826 5.078891 4.003751 3.170885 4.529640 42 H 3.392104 7.810196 4.588068 6.932724 6.068788 43 H 2.137154 7.923257 3.976933 6.554193 4.568839 44 H 2.783450 5.160958 2.709672 3.634151 2.581677 45 H 4.090475 4.596335 3.803750 2.544767 3.047868 46 H 4.263417 7.280265 6.127759 2.638604 3.063296 47 H 4.439474 8.510896 6.752212 3.891695 2.521596 48 H 3.086875 7.768239 5.615352 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743715 10.009864 7.271394 5.399478 42 H 11.085383 12.184623 13.843450 11.519445 9.460378 43 H 9.704466 11.105272 13.066686 11.492357 9.196623 44 H 5.979359 7.016395 8.971322 8.255862 6.075074 45 H 4.761635 5.419022 7.242105 6.629208 4.570209 46 H 5.819865 6.867585 8.431891 6.314252 3.972008 47 H 5.435423 7.015243 8.902930 7.514375 5.115284 48 H 6.733471 8.114481 9.912036 8.024181 5.638490 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933767 4.492468 0.000000 45 H 4.541885 7.159916 6.058754 1.774487 0.000000 46 H 3.526079 6.463851 6.099975 4.760915 4.392314 47 H 4.919925 6.935398 6.024056 4.927447 4.838894 48 H 3.562830 5.198340 4.597862 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694826577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151057385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 -0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1643 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000234 -0.000003201 -0.000002237 2 9 -0.000000397 -0.000001541 -0.000000896 3 9 0.000002447 0.000003115 0.000001562 4 8 0.000000713 0.000000878 0.000000524 5 7 -0.000002134 0.000000764 0.000001087 6 7 -0.000002347 0.000001433 0.000001590 7 7 -0.000002962 0.000002303 0.000002424 8 7 0.000000407 -0.000001010 -0.000000901 9 7 -0.000000286 0.000001687 0.000001197 10 6 -0.000002881 0.000002440 0.000002381 11 6 -0.000002256 0.000001339 0.000001496 12 6 -0.000001446 -0.000000379 0.000000090 13 6 0.000000255 -0.000000167 -0.000000196 14 6 0.000000842 -0.000001272 -0.000001107 15 6 0.000002545 -0.000001027 -0.000001384 16 6 0.000000300 -0.000001703 -0.000001286 17 6 -0.000000683 -0.000002848 -0.000001828 18 6 0.000000024 -0.000001559 -0.000001148 19 6 -0.000000265 0.000001061 0.000000850 20 6 -0.000000066 -0.000000977 -0.000000543 21 6 -0.000001070 -0.000001350 -0.000000801 22 6 -0.000001011 -0.000000764 -0.000000269 23 6 -0.000000121 0.000000392 0.000000307 24 6 0.000000555 0.000000955 0.000000497 25 6 0.000000627 0.000000233 0.000000029 26 6 0.000000754 0.000000366 -0.000000014 27 6 0.000001351 0.000001577 0.000000706 28 6 0.000001895 0.000001858 0.000001003 29 6 0.000001550 0.000001209 0.000000424 30 6 0.000000665 0.000000083 -0.000000165 31 6 0.000000462 -0.000000467 -0.000000226 32 1 -0.000003192 0.000003142 0.000003007 33 1 -0.000002247 0.000000925 0.000001204 34 1 0.000000606 0.000000496 0.000000218 35 1 0.000000462 -0.000002003 -0.000001536 36 1 -0.000000939 -0.000003549 -0.000002193 37 1 -0.000001672 -0.000002273 -0.000001190 38 1 -0.000001695 -0.000001119 -0.000000304 39 1 0.000001232 0.000001824 0.000000982 40 1 0.000001272 0.000000646 0.000000151 41 1 0.000001643 0.000002172 0.000001040 42 1 0.000001779 0.000001596 0.000000628 43 1 0.000000405 -0.000000537 -0.000000526 44 1 -0.000001930 -0.000001002 -0.000000267 45 1 -0.000001825 -0.000000731 -0.000000029 46 1 0.000002937 -0.000000310 -0.000000977 47 1 0.000003009 -0.000001885 -0.000002086 48 1 0.000002922 -0.000000821 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001491 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 0.000000042 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= 6.37D-12 DEPred=-4.61D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.24106046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644630D-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 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86221 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.597939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974792 6.693971 2 9 0 -2.038125 10.787589 2.824721 3 9 0 2.440938 9.512461 0.035162 4 8 0 1.047967 8.396769 4.481099 5 7 0 1.087950 11.138984 5.108308 6 7 0 2.083367 10.848632 5.971070 7 7 0 2.747615 12.428222 4.491600 8 7 0 -0.526357 7.362088 6.472249 9 7 0 3.815195 4.285623 11.925232 10 6 0 3.051664 11.648966 5.561526 11 6 0 1.503448 12.072347 4.231495 12 6 0 -0.148074 10.400036 5.135558 13 6 0 -0.088706 9.166191 4.191894 14 6 0 -1.387573 8.313195 4.362779 15 6 0 -1.368404 7.090120 3.438880 16 6 0 -1.515885 7.867165 5.790907 17 6 0 -2.201040 7.295008 8.054202 18 6 0 -0.886085 7.039121 7.760470 19 6 0 3.019300 4.756728 11.220321 20 6 0 0.115067 6.461040 8.663560 21 6 0 -0.087285 6.431109 10.051186 22 6 0 0.859975 5.870674 10.893296 23 6 0 2.038729 5.334194 10.354922 24 6 0 2.256674 5.368009 8.970772 25 6 0 1.300302 5.927610 8.137034 26 6 0 0.048404 9.649376 2.757047 27 6 0 1.189587 9.340262 2.017446 28 6 0 1.330592 9.824671 0.724672 29 6 0 0.366466 10.621251 0.122431 30 6 0 -0.777358 10.936648 0.850037 31 6 0 -0.915589 10.450053 2.140772 32 1 0 4.011467 11.675325 6.058958 33 1 0 0.873590 12.455468 3.441216 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246652 8.942987 4.115821 36 1 0 -2.738719 7.101017 8.971619 37 1 0 -0.983928 6.867207 10.480747 38 1 0 0.701012 5.852544 11.966629 39 1 0 3.171269 4.953740 8.558871 40 1 0 1.460930 5.950265 7.064516 41 1 0 1.965237 8.729723 2.462905 42 1 0 0.512646 10.983702 -0.889365 43 1 0 -1.563616 11.555349 0.430272 44 1 0 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6.290639 9.527333 4.953483 5.854222 18 C 2.542637 6.303954 8.767376 4.042034 5.266846 19 C 8.187103 11.508038 12.167962 7.909056 9.045442 20 C 3.981205 7.579400 9.442992 4.702162 5.955626 21 C 4.702655 8.660628 10.779952 6.014855 6.926565 22 C 6.077075 9.883164 11.561190 6.894400 7.827717 23 C 6.762003 10.152054 11.140788 6.697968 7.882039 24 C 6.290518 9.251545 9.851678 5.549011 7.041924 25 C 4.973161 7.936319 8.932667 4.418855 6.031310 26 C 5.250955 2.377753 3.626516 2.353828 2.971198 27 C 6.422947 3.628301 2.350528 2.641936 3.577592 28 C 7.600969 4.084810 1.343788 4.028589 4.582855 29 C 7.841916 3.621063 2.353818 4.940724 5.064342 30 C 6.917146 2.347579 3.612445 4.792433 4.653299 31 C 5.584532 1.357130 4.071725 3.680850 3.646239 32 H 7.950030 6.917075 6.590194 4.692643 3.120632 33 H 6.755092 3.411740 4.766452 4.193424 2.135012 34 H 4.103582 4.773860 5.744246 0.976776 3.184118 35 H 2.854104 2.261190 6.240960 3.359509 4.114245 36 H 2.453039 7.201806 10.606799 6.015209 6.773017 37 H 4.428905 8.665764 11.306517 6.516436 7.169649 38 H 6.780368 10.743930 12.600882 7.913698 8.667915 39 H 7.116239 9.698044 9.693758 5.743786 7.382672 40 H 4.909277 7.322497 7.941126 3.581894 5.557758 41 H 6.564036 4.515820 2.594784 2.241730 3.684064 42 H 8.880975 4.509914 2.595691 5.985038 6.027203 43 H 7.355697 2.558906 4.512865 5.762481 5.393346 44 H 4.124474 2.311244 6.104768 3.362980 2.074409 45 H 3.460577 3.835980 6.737298 2.730095 2.041768 46 H 4.225125 4.648971 5.544245 2.590451 5.127827 47 H 3.521545 4.385085 6.631422 3.926341 5.936538 48 H 4.645033 3.482840 4.929885 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383815 6.348825 0.000000 9 N 9.029085 11.077028 7.618972 0.000000 10 C 1.321310 1.358097 5.657648 9.762098 0.000000 11 C 2.204519 1.319944 5.597109 11.187978 2.084516 12 C 2.424593 3.593499 3.340505 9.959580 3.461156 13 C 3.273221 4.333057 2.940467 9.943084 4.231074 14 C 4.589386 5.835222 2.469041 10.024013 5.680773 15 C 5.696764 6.822401 3.159801 10.332139 6.695200 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943385 7.970647 2.304699 7.761209 7.263697 18 C 5.150919 7.275417 1.375945 6.857772 6.449178 19 C 8.095795 10.207905 6.473313 1.162879 8.917733 20 C 5.511322 7.742275 2.454619 5.390908 6.720178 21 C 6.393245 8.655115 3.724015 4.831616 7.565452 22 C 7.106690 9.356619 4.867431 3.508648 8.162102 23 C 7.044798 9.230726 5.076137 2.592529 7.992436 24 C 6.250238 8.375596 4.238422 3.511323 7.190646 25 C 5.433327 7.592224 2.857607 4.834383 6.514171 26 C 3.988638 4.244572 4.400542 11.270058 4.569796 27 C 4.324948 4.252574 5.167486 11.428361 4.621466 28 C 5.398135 4.793347 6.522823 12.739971 5.448421 29 C 6.099675 5.293831 7.193016 13.832572 6.152255 30 C 5.866556 5.283106 6.667065 13.710859 6.112850 31 C 4.880961 4.781067 5.333735 12.494646 5.373829 32 H 2.099694 2.149602 6.274287 9.437129 1.081367 33 H 3.231972 2.148492 6.090118 12.139932 3.144864 34 H 3.182519 4.908105 1.902350 8.094359 4.277827 35 H 5.081584 6.101703 3.318345 10.928126 6.122462 36 H 6.804442 8.862818 3.348067 7.720367 8.114254 37 H 6.752572 8.984386 4.064767 5.637615 7.959269 38 H 7.925814 10.163867 5.828667 3.486415 8.952620 39 H 6.529165 8.519980 4.881246 3.491906 7.336513 40 H 5.057376 7.087975 2.508652 5.651563 6.104475 41 H 4.100117 4.290293 4.914602 10.616403 4.393604 42 H 7.039246 6.003042 8.269764 14.831892 6.964423 43 H 6.670860 5.986902 7.427303 14.625821 6.902126 44 H 3.257205 3.977301 4.061079 10.898562 4.124785 45 H 2.509432 4.196489 2.737834 9.140755 3.748454 46 H 5.573922 6.819368 2.963683 9.587284 6.547155 47 H 6.605473 7.829786 3.475023 10.541227 7.670729 48 H 6.033845 6.809995 4.161061 11.277628 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506222 1.501652 2.481448 17 C 7.152572 4.730154 4.783378 3.914721 4.694301 18 C 6.595218 4.327884 4.230245 3.663204 4.348722 19 C 10.230336 8.882766 8.860127 8.893531 9.232958 20 C 7.284062 5.294500 5.230216 4.917838 5.467515 21 C 8.259709 6.318186 6.466218 6.131148 6.767433 22 C 9.124384 7.394784 7.527895 7.325642 7.875344 23 C 9.120614 7.595172 7.562612 7.517964 7.907179 24 C 8.244770 6.768528 6.539470 6.571777 6.834375 25 C 7.283700 5.577566 5.289790 5.211592 5.526850 26 C 3.187780 2.501881 1.520215 2.534913 3.003670 27 C 3.530555 3.554586 2.528351 3.632796 3.691467 28 C 4.168901 4.687580 3.803897 4.786314 4.704176 29 C 4.503645 5.044317 4.345677 5.136567 5.145628 30 C 4.233929 4.364589 3.844057 4.426536 4.674101 31 C 3.585345 3.091976 2.557174 3.118692 3.630327 32 H 3.128483 4.447563 5.156849 6.582596 7.538695 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295599 2.645909 1.921543 2.493252 3.074589 35 H 4.885645 2.750797 2.170792 1.093455 2.159325 36 H 8.073344 5.684218 5.842370 4.953422 5.699920 37 H 8.504920 6.461469 6.755474 6.299472 7.055878 38 H 9.958019 8.250101 8.488251 8.260480 8.862087 39 H 8.496021 7.238733 6.887864 7.048132 7.168477 40 H 6.745940 5.109818 4.582086 4.582226 4.738105 41 H 3.809764 3.794615 2.720035 3.876126 3.841092 42 H 5.328232 6.089082 5.429933 6.190917 6.118172 43 H 4.911564 5.047595 4.693957 5.099721 5.387772 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960956 4.205223 2.766984 2.164609 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217204 6.712439 27 C 4.871201 7.219546 6.525795 10.442680 7.322250 28 C 6.131965 8.520190 7.885138 11.776860 8.707322 29 C 6.577223 8.976023 8.528786 12.829393 9.503760 30 C 5.863391 8.196854 7.934522 12.654993 9.048682 31 C 4.511668 6.824614 6.573913 11.416458 7.715001 32 H 6.717555 7.858971 6.955253 8.688558 7.011037 33 H 5.681828 7.573859 7.147673 11.152989 7.986326 34 H 2.438422 4.158145 3.134368 7.031789 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118910 6.249190 9.674093 6.856980 42 H 7.645507 10.047784 9.609153 13.845687 10.576905 43 H 6.507026 8.756776 8.636386 13.551735 9.826342 44 H 3.372594 5.092170 4.961937 9.806323 6.069308 45 H 2.548818 3.861789 3.477728 8.049281 4.410260 46 H 2.756492 4.803651 4.175085 8.525118 5.056948 47 H 2.704896 4.535587 4.423418 9.433451 5.598571 48 H 3.435119 5.728402 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961580 7.862375 6.660560 27 C 8.639129 9.535586 9.288872 8.078751 7.007697 28 C 10.025492 10.920461 10.649299 9.419004 8.374432 29 C 10.786257 11.782320 11.638441 10.462436 9.334676 30 C 10.268263 11.367146 11.386865 10.303467 9.083362 31 C 8.911377 10.036434 10.117918 9.085115 7.830569 32 H 7.761407 8.185150 7.909295 7.165207 6.686183 33 H 8.994881 9.944505 9.993470 9.095108 8.052684 34 H 5.046310 5.933754 5.780067 4.672032 3.486329 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190145 8.970354 8.591796 7.330647 6.363153 42 H 11.865145 12.848922 12.675957 11.480416 10.375951 43 H 10.999971 12.151715 12.254727 11.216859 9.963315 44 H 7.014829 8.169438 8.490480 7.730035 6.501692 45 H 5.329022 6.429453 6.741463 6.042623 4.859324 46 H 6.421428 7.399884 7.262373 6.094702 4.867631 47 H 6.813357 7.961422 8.092910 7.109043 5.797974 48 H 7.821817 8.914313 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454296 6.250329 7.045527 7.114165 33 H 3.003859 3.439692 3.809140 3.825684 3.427339 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759083 4.045831 5.007388 5.058866 4.098641 36 H 7.272077 8.294959 9.591128 10.017104 9.193428 37 H 8.274160 9.081170 10.453928 11.100051 10.457228 38 H 9.982897 10.554105 11.939672 12.772530 12.313095 39 H 8.090887 8.121508 9.406845 10.543297 10.526774 40 H 5.850893 6.085937 7.431126 8.438514 8.276093 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959726 4.887285 4.937916 4.012279 45 H 3.452594 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687993 4.792464 5.498564 5.264550 47 H 4.011964 4.752238 5.686137 6.010540 5.442428 48 H 2.666319 3.208603 3.972328 4.292070 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904160 4.871770 0.000000 35 H 2.818474 7.099683 4.746423 3.496034 0.000000 36 H 7.823063 8.658689 8.503193 5.196761 5.216681 37 H 9.077259 8.223393 9.177910 5.574805 6.812901 38 H 10.968042 8.931095 10.784760 6.955772 8.937267 39 H 9.386365 7.220471 9.367264 4.969297 8.062794 40 H 7.080903 6.347653 7.469334 2.716934 5.603334 41 H 3.370826 5.078900 4.003743 3.170887 4.529639 42 H 3.392104 7.810204 4.588061 6.932726 6.068784 43 H 2.137154 7.923260 3.976929 6.554193 4.568834 44 H 2.783447 5.160957 2.709675 3.634153 2.581677 45 H 4.090473 4.596334 3.803751 2.544769 3.047869 46 H 4.263418 7.280268 6.127755 2.638600 3.063296 47 H 4.439473 8.510898 6.752208 3.891693 2.521596 48 H 3.086875 7.768241 5.615347 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743703 10.009855 7.271407 5.399495 42 H 11.085379 12.184610 13.843441 11.519457 9.460390 43 H 9.704461 11.105258 13.066677 11.492367 9.196632 44 H 5.979351 7.016377 8.971313 8.255884 6.075097 45 H 4.761625 5.419001 7.242095 6.629233 4.570237 46 H 5.819869 6.867585 8.431887 6.314236 3.971991 47 H 5.435431 7.015250 8.902932 7.514357 5.115263 48 H 6.733476 8.114480 9.912033 8.024169 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933765 4.492464 0.000000 45 H 4.541887 7.159916 6.058751 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392313 47 H 4.919925 6.935396 6.024054 4.927446 4.838893 48 H 3.562827 5.198339 4.597862 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696296181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152526791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2247 849. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000339 -0.000003265 -0.000002242 2 9 -0.000000392 -0.000001473 -0.000001065 3 9 0.000002545 0.000003084 0.000001517 4 8 0.000000701 0.000000859 0.000000332 5 7 -0.000002078 0.000000749 0.000001027 6 7 -0.000002392 0.000001452 0.000001664 7 7 -0.000002840 0.000002360 0.000002355 8 7 0.000000293 -0.000000932 -0.000000758 9 7 -0.000000270 0.000001626 0.000001233 10 6 -0.000002847 0.000002383 0.000002389 11 6 -0.000002439 0.000001360 0.000001552 12 6 -0.000001497 -0.000000365 0.000000158 13 6 0.000000153 -0.000000064 -0.000000125 14 6 0.000000865 -0.000001307 -0.000001086 15 6 0.000002548 -0.000001078 -0.000001373 16 6 0.000000531 -0.000001766 -0.000001294 17 6 -0.000000459 -0.000002809 -0.000001853 18 6 -0.000000069 -0.000001680 -0.000001110 19 6 -0.000000124 0.000001077 0.000000937 20 6 -0.000000175 -0.000000903 -0.000000652 21 6 -0.000001022 -0.000001407 -0.000000788 22 6 -0.000001113 -0.000000713 -0.000000210 23 6 -0.000000272 0.000000431 0.000000305 24 6 0.000000625 0.000000931 0.000000390 25 6 0.000000584 0.000000314 0.000000034 26 6 0.000000758 0.000000312 0.000000090 27 6 0.000001388 0.000001533 0.000000760 28 6 0.000001774 0.000001952 0.000000937 29 6 0.000001466 0.000001228 0.000000493 30 6 0.000000708 0.000000050 -0.000000135 31 6 0.000000365 -0.000000371 -0.000000375 32 1 -0.000003181 0.000003135 0.000003002 33 1 -0.000002234 0.000000933 0.000001237 34 1 0.000000536 0.000000537 0.000000187 35 1 0.000000498 -0.000002021 -0.000001495 36 1 -0.000000947 -0.000003513 -0.000002227 37 1 -0.000001665 -0.000002319 -0.000001179 38 1 -0.000001687 -0.000001147 -0.000000360 39 1 0.000001261 0.000001830 0.000000979 40 1 0.000001299 0.000000636 0.000000150 41 1 0.000001708 0.000002105 0.000001069 42 1 0.000001776 0.000001582 0.000000666 43 1 0.000000459 -0.000000567 -0.000000511 44 1 -0.000001834 -0.000001037 -0.000000214 45 1 -0.000001809 -0.000000696 -0.000000059 46 1 0.000002947 -0.000000325 -0.000000973 47 1 0.000002987 -0.000001899 -0.000002086 48 1 0.000002911 -0.000000805 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003513 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000039 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= -7.28D-12 DEPred=-4.60D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.09576577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 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0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.630662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974782 6.693969 2 9 0 -2.038124 10.787595 2.824720 3 9 0 2.440936 9.512457 0.035162 4 8 0 1.047963 8.396764 4.481095 5 7 0 1.087956 11.138980 5.108307 6 7 0 2.083375 10.848622 5.971065 7 7 0 2.747622 12.428214 4.491597 8 7 0 -0.526358 7.362091 6.472251 9 7 0 3.815199 4.285636 11.925237 10 6 0 3.051673 11.648954 5.561519 11 6 0 1.503452 12.072345 4.231497 12 6 0 -0.148071 10.400035 5.135559 13 6 0 -0.088708 9.166191 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368413 7.090124 3.438879 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201044 7.294998 8.054200 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019304 4.756739 11.220325 20 6 0 0.115067 6.461041 8.663561 21 6 0 -0.087294 6.431095 10.051185 22 6 0 0.859968 5.870664 10.893296 23 6 0 2.038731 5.334201 10.354925 24 6 0 2.256684 5.368031 8.970776 25 6 0 1.300310 5.927629 8.137037 26 6 0 0.048402 9.649377 2.757046 27 6 0 1.189584 9.340260 2.017445 28 6 0 1.330591 9.824670 0.724672 29 6 0 0.366467 10.621252 0.122431 30 6 0 -0.777356 10.936652 0.850037 31 6 0 -0.915589 10.450056 2.140772 32 1 0 4.011478 11.675308 6.058947 33 1 0 0.873592 12.455471 3.441221 34 1 0 0.878915 7.970452 5.343517 35 1 0 -2.246655 8.942991 4.115826 36 1 0 -2.738724 7.101004 8.971616 37 1 0 -0.983945 6.867178 10.480745 38 1 0 0.700998 5.852521 11.966628 39 1 0 3.171286 4.953776 8.558877 40 1 0 1.460945 5.950293 7.064521 41 1 0 1.965233 8.729719 2.462904 42 1 0 0.512648 10.983703 -0.889365 43 1 0 -1.563612 11.555355 0.430272 44 1 0 -0.969553 11.061136 4.855780 45 1 0 -0.295163 10.072930 6.166295 46 1 0 -0.483403 6.483235 3.642195 47 1 0 -2.259526 6.476112 3.593539 48 1 0 -1.340558 7.402899 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878597 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240706 4.790769 0.000000 5 N 5.404249 3.887238 5.496629 2.813315 0.000000 6 N 5.880689 5.185554 6.094926 3.050195 1.348895 7 N 7.594322 5.326676 5.334370 4.375104 2.190194 8 N 2.554237 5.227236 7.407093 2.741120 4.327961 9 N 9.347172 12.623640 13.060710 8.942831 10.043740 10 C 7.166409 5.842777 5.956361 3.969749 2.078860 11 C 6.565034 4.021488 5.004111 3.712097 1.346330 12 C 4.052370 3.010396 5.788333 2.423203 1.440328 13 C 4.016554 2.880684 4.878260 1.402739 2.473105 14 C 2.852417 2.985211 5.901187 2.439843 3.830028 15 C 3.745339 3.807492 5.653682 2.938094 5.021351 16 C 1.737269 4.195226 7.175796 2.927355 4.236828 17 C 1.715935 6.290647 9.527333 4.953485 5.854229 18 C 2.542637 6.303959 8.767376 4.042036 5.266847 19 C 8.187103 11.508040 12.167959 7.909058 9.045433 20 C 3.981206 7.579404 9.442991 4.702164 5.955624 21 C 4.702655 8.660637 10.779956 6.014862 6.926574 22 C 6.077075 9.883171 11.561193 6.894407 7.827722 23 C 6.762003 10.152056 11.140786 6.697969 7.882032 24 C 6.290519 9.251543 9.851671 5.549006 7.041906 25 C 4.973162 7.936318 8.932660 4.418849 6.031292 26 C 5.250958 2.377754 3.626516 2.353827 2.971198 27 C 6.422949 3.628301 2.350528 2.641933 3.577590 28 C 7.600971 4.084809 1.343788 4.028586 4.582853 29 C 7.841920 3.621063 2.353818 4.940722 5.064341 30 C 6.917152 2.347579 3.612445 4.792432 4.653299 31 C 5.584539 1.357130 4.071725 3.680850 3.646240 32 H 7.950041 6.917076 6.590183 4.692641 3.120632 33 H 6.755100 3.411741 4.766459 4.193428 2.135012 34 H 4.103584 4.773862 5.744243 0.976776 3.184116 35 H 2.854103 2.261195 6.240963 3.359508 4.114245 36 H 2.453039 7.201814 10.606799 6.015212 6.773026 37 H 4.428904 8.665777 11.306526 6.516448 7.169669 38 H 6.780367 10.743939 12.600888 7.913707 8.667926 39 H 7.116240 9.698039 9.693746 5.743777 7.382644 40 H 4.909279 7.322492 7.941113 3.581880 5.557730 41 H 6.564036 4.515821 2.594784 2.241726 3.684062 42 H 8.880980 4.509914 2.595691 5.985036 6.027202 43 H 7.355705 2.558905 4.512865 5.762481 5.393347 44 H 4.124485 2.311250 6.104768 3.362980 2.074409 45 H 3.460588 3.835986 6.737296 2.730095 2.041769 46 H 4.225119 4.648971 5.544243 2.590450 5.127827 47 H 3.521535 4.385087 6.631424 3.926340 5.936539 48 H 4.645027 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348822 0.000000 9 N 9.029073 11.077018 7.618973 0.000000 10 C 1.321310 1.358097 5.657644 9.762086 0.000000 11 C 2.204519 1.319944 5.597107 11.187969 2.084516 12 C 2.424593 3.593499 3.340501 9.959574 3.461156 13 C 3.273220 4.333058 2.940467 9.943084 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680773 15 C 5.696763 6.822402 3.159805 10.332147 6.695199 16 C 4.677202 6.377216 1.303263 8.881318 5.934403 17 C 5.943394 7.970655 2.304699 7.761209 7.263705 18 C 5.150921 7.275420 1.375945 6.857772 6.449180 19 C 8.095785 10.207896 6.473313 1.162879 8.917721 20 C 5.511319 7.742273 2.454619 5.390909 6.720176 21 C 6.393256 8.655126 3.724016 4.831617 7.565465 22 C 7.106697 9.356627 4.867432 3.508648 8.162111 23 C 7.044789 9.230719 5.076138 2.592529 7.992427 24 C 6.250214 8.375575 4.238422 3.511323 7.190621 25 C 5.433305 7.592204 2.857606 4.834383 6.514148 26 C 3.988636 4.244572 4.400542 11.270058 4.569793 27 C 4.324942 4.252572 5.167485 11.428360 4.621461 28 C 5.398129 4.793344 6.522823 12.739970 5.448415 29 C 6.099671 5.293828 7.193016 13.832571 6.152250 30 C 5.866555 5.283104 6.667067 13.710859 6.112848 31 C 4.880961 4.781066 5.333736 12.494646 5.373828 32 H 2.099694 2.149602 6.274282 9.437115 1.081367 33 H 3.231972 2.148492 6.090117 12.139925 3.144864 34 H 3.182515 4.908103 1.902350 8.094360 4.277824 35 H 5.081584 6.101703 3.318344 10.928126 6.122462 36 H 6.804453 8.862828 3.348067 7.720368 8.114265 37 H 6.752597 8.984410 4.064770 5.637615 7.959295 38 H 7.925828 10.163882 5.828669 3.486416 8.952637 39 H 6.529129 8.519946 4.881245 3.491907 7.336475 40 H 5.057339 7.087943 2.508651 5.651563 6.104438 41 H 4.100110 4.290291 4.914600 10.616402 4.393598 42 H 7.039242 6.003038 8.269764 14.831891 6.964418 43 H 6.670860 5.986901 7.427305 14.625821 6.902124 44 H 3.257206 3.977300 4.061076 10.898554 4.124785 45 H 2.509433 4.196489 2.737829 9.140747 3.748455 46 H 5.573920 6.819368 2.963689 9.587294 6.547153 47 H 6.605472 7.829787 3.475027 10.541236 7.670728 48 H 6.033844 6.809996 4.161064 11.277637 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547244 1.563284 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152579 4.730160 4.783381 3.914721 4.694298 18 C 6.595219 4.327885 4.230247 3.663205 4.348723 19 C 10.230328 8.882760 8.860127 8.893532 9.232965 20 C 7.284061 5.294498 5.230217 4.917839 5.467518 21 C 8.259718 6.318192 6.466224 6.131150 6.767435 22 C 9.124390 7.394787 7.527900 7.325644 7.875347 23 C 9.120607 7.595166 7.562612 7.517965 7.907186 24 C 8.244753 6.768515 6.539465 6.571778 6.834384 25 C 7.283684 5.577553 5.289784 5.211592 5.526859 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528350 3.632796 3.691467 28 C 4.168902 4.687580 3.803897 4.786315 4.704177 29 C 4.503646 5.044318 4.345678 5.136569 5.145629 30 C 4.233930 4.364592 3.844057 4.426539 4.674102 31 C 3.585346 3.091979 2.557174 3.118695 3.630328 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508403 4.808386 5.814941 34 H 4.295598 2.645906 1.921542 2.493252 3.074591 35 H 4.885646 2.750797 2.170792 1.093454 2.159325 36 H 8.073352 5.684225 5.842373 4.953421 5.699917 37 H 8.504941 6.461485 6.755484 6.299476 7.055877 38 H 9.958031 8.250109 8.488259 8.260482 8.862089 39 H 8.495994 7.238713 6.887855 7.048132 7.168488 40 H 6.745913 5.109797 4.582075 4.582226 4.738117 41 H 3.809766 3.794614 2.720034 3.876126 3.841092 42 H 5.328232 6.089083 5.429933 6.190919 6.118173 43 H 4.911565 5.047598 4.693958 5.099724 5.387774 44 H 2.743725 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033515 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217953 5.720225 10.217204 6.712440 27 C 4.871201 7.219547 6.525795 10.442679 7.322250 28 C 6.131966 8.520192 7.885139 11.776859 8.707322 29 C 6.577225 8.976026 8.528788 12.829392 9.503760 30 C 5.863394 8.196859 7.934525 12.654993 9.048684 31 C 4.511671 6.824618 6.573916 11.416458 7.715003 32 H 6.717556 7.858980 6.955255 8.688546 7.011035 33 H 5.681830 7.573865 7.147675 11.152982 7.986325 34 H 2.438422 4.158147 3.134370 7.031791 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174064 5.882002 4.631239 2.673056 3.409293 40 H 3.762713 4.024656 2.679262 4.596060 2.151553 41 H 4.892627 7.118910 6.249189 9.674092 6.856979 42 H 7.645509 10.047787 9.609155 13.845685 10.576906 43 H 6.507030 8.756782 8.636390 13.551736 9.826344 44 H 3.372596 5.092176 4.961937 9.806316 6.069306 45 H 2.548820 3.861796 3.477729 8.049273 4.410257 46 H 2.756492 4.803649 4.175087 8.525128 5.056953 47 H 2.704895 4.535581 4.423418 9.433459 5.598575 48 H 3.435119 5.728400 5.400113 10.195732 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961580 7.862370 6.660555 27 C 8.639134 9.535590 9.288871 8.078744 7.007690 28 C 10.025497 10.920465 10.649298 9.418997 8.374426 29 C 10.786263 11.782324 11.638441 10.462431 9.334671 30 C 10.268270 11.367151 11.386866 10.303463 9.083358 31 C 8.911383 10.036439 10.117919 9.085111 7.830566 32 H 7.761421 8.185160 7.909285 7.165179 6.686158 33 H 8.994889 9.944510 9.993464 9.095093 8.052670 34 H 5.046317 5.933760 5.780069 4.672028 3.486324 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940124 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190149 8.970357 8.591795 7.330640 6.363145 42 H 11.865151 12.848926 12.675956 11.480410 10.375945 43 H 10.999978 12.151721 12.254728 11.216855 9.963312 44 H 7.014834 8.169440 8.490474 7.730022 6.501679 45 H 5.329028 6.429456 6.741456 6.042608 4.859309 46 H 6.421431 7.399889 7.262382 6.094714 4.867642 47 H 6.813355 7.961423 8.092917 7.109055 5.797986 48 H 7.821819 8.914317 8.894383 7.769390 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454289 6.250320 7.045520 7.114161 33 H 3.003864 3.439699 3.809147 3.825690 3.427343 34 H 3.193489 3.610491 4.997586 5.877847 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098646 36 H 7.272080 8.294960 9.591129 10.017107 9.193433 37 H 8.274171 9.081179 10.453937 11.100062 10.457239 38 H 9.982904 10.554111 11.939678 12.772537 12.313103 39 H 8.090878 8.121497 9.406834 10.543287 10.526766 40 H 5.850883 6.085925 7.431115 8.438504 8.276085 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959726 4.887286 4.937919 4.012283 45 H 3.452595 4.467016 5.684714 6.104646 5.407507 46 H 3.330279 3.687992 4.792463 5.498563 5.264549 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208605 3.972331 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985636 4.160224 0.000000 34 H 4.430154 4.904156 4.871771 0.000000 35 H 2.818478 7.099683 4.746424 3.496033 0.000000 36 H 7.823068 8.658702 8.503199 5.196764 5.216680 37 H 9.077271 8.223422 9.177928 5.574816 6.812903 38 H 10.968050 8.931115 10.784771 6.955780 8.937268 39 H 9.386358 7.220426 9.367241 4.969289 8.062792 40 H 7.080895 6.347613 7.469311 2.716919 5.603333 41 H 3.370826 5.078891 4.003750 3.170884 4.529640 42 H 3.392104 7.810196 4.588067 6.932724 6.068788 43 H 2.137154 7.923257 3.976932 6.554193 4.568840 44 H 2.783451 5.160958 2.709673 3.634151 2.581678 45 H 4.090475 4.596335 3.803750 2.544767 3.047869 46 H 4.263417 7.280265 6.127758 2.638603 3.063296 47 H 4.439475 8.510896 6.752211 3.891695 2.521596 48 H 3.086875 7.768239 5.615352 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743711 10.009861 7.271395 5.399480 42 H 11.085383 12.184621 13.843448 11.519447 9.460380 43 H 9.704467 11.105270 13.066685 11.492359 9.196625 44 H 5.979358 7.016390 8.971319 8.255866 6.075078 45 H 4.761634 5.419017 7.242102 6.629212 4.570214 46 H 5.819866 6.867585 8.431891 6.314251 3.972006 47 H 5.435424 7.015244 8.902931 7.514373 5.115281 48 H 6.733472 8.114480 9.912036 8.024180 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933768 4.492469 0.000000 45 H 4.541884 7.159917 6.058754 1.774487 0.000000 46 H 3.526079 6.463851 6.099975 4.760915 4.392314 47 H 4.919925 6.935399 6.024057 4.927447 4.838894 48 H 3.562830 5.198341 4.597862 4.426219 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694770151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151000946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3100 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 849. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2247 849. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000231 -0.000003206 -0.000002192 2 9 -0.000000306 -0.000001589 -0.000000889 3 9 0.000002500 0.000003093 0.000001545 4 8 0.000000755 0.000000826 0.000000530 5 7 -0.000002181 0.000000749 0.000001067 6 7 -0.000002379 0.000001424 0.000001594 7 7 -0.000002926 0.000002380 0.000002433 8 7 0.000000455 -0.000001051 -0.000000817 9 7 -0.000000275 0.000001682 0.000001215 10 6 -0.000002821 0.000002419 0.000002379 11 6 -0.000002308 0.000001279 0.000001485 12 6 -0.000001466 -0.000000356 0.000000074 13 6 0.000000298 -0.000000109 -0.000000123 14 6 0.000000870 -0.000001261 -0.000001143 15 6 0.000002535 -0.000001046 -0.000001402 16 6 0.000000258 -0.000001690 -0.000001304 17 6 -0.000000571 -0.000002884 -0.000001854 18 6 -0.000000137 -0.000001519 -0.000001099 19 6 -0.000000313 0.000001086 0.000000785 20 6 -0.000000183 -0.000000915 -0.000000568 21 6 -0.000000981 -0.000001409 -0.000000666 22 6 -0.000000989 -0.000000771 -0.000000300 23 6 -0.000000215 0.000000437 0.000000371 24 6 0.000000615 0.000000919 0.000000565 25 6 0.000000680 0.000000214 0.000000013 26 6 0.000000576 0.000000409 0.000000056 27 6 0.000001466 0.000001531 0.000000678 28 6 0.000001831 0.000001948 0.000000887 29 6 0.000001451 0.000001237 0.000000480 30 6 0.000000756 0.000000033 -0.000000162 31 6 0.000000328 -0.000000363 -0.000000316 32 1 -0.000003184 0.000003142 0.000003010 33 1 -0.000002242 0.000000923 0.000001207 34 1 0.000000605 0.000000481 0.000000249 35 1 0.000000437 -0.000001967 -0.000001554 36 1 -0.000000915 -0.000003535 -0.000002256 37 1 -0.000001660 -0.000002282 -0.000001205 38 1 -0.000001684 -0.000001119 -0.000000390 39 1 0.000001233 0.000001827 0.000000974 40 1 0.000001283 0.000000649 0.000000097 41 1 0.000001687 0.000002135 0.000001061 42 1 0.000001784 0.000001579 0.000000663 43 1 0.000000444 -0.000000568 -0.000000502 44 1 -0.000001927 -0.000001014 -0.000000284 45 1 -0.000001833 -0.000000741 -0.000000040 46 1 0.000002962 -0.000000320 -0.000000965 47 1 0.000002994 -0.000001885 -0.000002077 48 1 0.000002922 -0.000000802 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003535 RMS 0.000001490 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 0.000000044 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= 3.68D-11 DEPred=-3.63D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.62047698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 0.00000 0.00000 -0.00000 -0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00000 0.00000 1.24104 D6 -0.87300 0.00000 0.00000 0.00000 0.00000 -0.87300 D7 -2.97822 -0.00000 0.00000 0.00000 0.00000 -2.97822 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.966177D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974792 6.693971 2 9 0 -2.038125 10.787588 2.824722 3 9 0 2.440937 9.512462 0.035161 4 8 0 1.047967 8.396768 4.481099 5 7 0 1.087951 11.138984 5.108307 6 7 0 2.083367 10.848632 5.971070 7 7 0 2.747615 12.428222 4.491599 8 7 0 -0.526357 7.362088 6.472249 9 7 0 3.815195 4.285622 11.925233 10 6 0 3.051664 11.648966 5.561526 11 6 0 1.503448 12.072347 4.231495 12 6 0 -0.148074 10.400036 5.135557 13 6 0 -0.088706 9.166191 4.191894 14 6 0 -1.387573 8.313195 4.362779 15 6 0 -1.368403 7.090120 3.438880 16 6 0 -1.515884 7.867165 5.790907 17 6 0 -2.201040 7.295008 8.054202 18 6 0 -0.886085 7.039121 7.760470 19 6 0 3.019300 4.756727 11.220322 20 6 0 0.115067 6.461040 8.663560 21 6 0 -0.087285 6.431109 10.051186 22 6 0 0.859975 5.870674 10.893296 23 6 0 2.038729 5.334193 10.354923 24 6 0 2.256674 5.368009 8.970772 25 6 0 1.300302 5.927610 8.137034 26 6 0 0.048404 9.649376 2.757047 27 6 0 1.189587 9.340262 2.017445 28 6 0 1.330592 9.824671 0.724671 29 6 0 0.366466 10.621251 0.122431 30 6 0 -0.777359 10.936648 0.850037 31 6 0 -0.915589 10.450053 2.140773 32 1 0 4.011467 11.675325 6.058958 33 1 0 0.873590 12.455468 3.441215 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246652 8.942987 4.115821 36 1 0 -2.738719 7.101017 8.971619 37 1 0 -0.983929 6.867206 10.480747 38 1 0 0.701011 5.852543 11.966629 39 1 0 3.171269 4.953741 8.558872 40 1 0 1.460930 5.950265 7.064516 41 1 0 1.965238 8.729723 2.462904 42 1 0 0.512644 10.983702 -0.889365 43 1 0 -1.563616 11.555349 0.430273 44 1 0 -0.969557 11.061135 4.855775 45 1 0 -0.295168 10.072932 6.166294 46 1 0 -0.483393 6.483234 3.642199 47 1 0 -2.259516 6.476107 3.593538 48 1 0 -1.340546 7.402894 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240704 4.790773 0.000000 5 N 5.404238 3.887234 5.496632 2.813314 0.000000 6 N 5.880678 5.185550 6.094934 3.050197 1.348895 7 N 7.594312 5.326675 5.334375 4.375104 2.190194 8 N 2.554237 5.227232 7.407095 2.741120 4.327965 9 N 9.347171 12.623637 13.060714 8.942829 10.043750 10 C 7.166398 5.842775 5.956370 3.969750 2.078860 11 C 6.565024 4.021486 5.004110 3.712094 1.346330 12 C 4.052361 3.010390 5.788334 2.423203 1.440328 13 C 4.016550 2.880681 4.878260 1.402739 2.473105 14 C 2.852418 2.985207 5.901186 2.439844 3.830028 15 C 3.745345 3.807491 5.653681 2.938094 5.021351 16 C 1.737269 4.195219 7.175796 2.927356 4.236827 17 C 1.715935 6.290638 9.527333 4.953483 5.854222 18 C 2.542637 6.303953 8.767377 4.042034 5.266846 19 C 8.187103 11.508038 12.167963 7.909056 9.045443 20 C 3.981205 7.579399 9.442993 4.702162 5.955627 21 C 4.702655 8.660628 10.779954 6.014855 6.926566 22 C 6.077075 9.883163 11.561192 6.894401 7.827717 23 C 6.762003 10.152053 11.140789 6.697968 7.882040 24 C 6.290518 9.251544 9.851679 5.549010 7.041924 25 C 4.973161 7.936318 8.932668 4.418854 6.031310 26 C 5.250954 2.377753 3.626516 2.353829 2.971198 27 C 6.422947 3.628301 2.350528 2.641936 3.577592 28 C 7.600968 4.084810 1.343788 4.028589 4.582855 29 C 7.841915 3.621063 2.353818 4.940724 5.064342 30 C 6.917145 2.347579 3.612445 4.792433 4.653298 31 C 5.584532 1.357130 4.071725 3.680850 3.646239 32 H 7.950030 6.917074 6.590195 4.692643 3.120632 33 H 6.755091 3.411740 4.766452 4.193424 2.135012 34 H 4.103582 4.773860 5.744247 0.976776 3.184118 35 H 2.854104 2.261189 6.240960 3.359509 4.114244 36 H 2.453039 7.201805 10.606799 6.015209 6.773017 37 H 4.428905 8.665763 11.306518 6.516436 7.169650 38 H 6.780368 10.743929 12.600884 7.913698 8.667916 39 H 7.116239 9.698043 9.693759 5.743786 7.382672 40 H 4.909277 7.322496 7.941127 3.581893 5.557758 41 H 6.564036 4.515820 2.594784 2.241731 3.684065 42 H 8.880975 4.509914 2.595691 5.985039 6.027202 43 H 7.355696 2.558906 4.512865 5.762482 5.393345 44 H 4.124474 2.311243 6.104767 3.362980 2.074409 45 H 3.460576 3.835979 6.737298 2.730095 2.041769 46 H 4.225125 4.648970 5.544245 2.590451 5.127827 47 H 3.521545 4.385085 6.631422 3.926341 5.936538 48 H 4.645033 3.482840 4.929884 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383815 6.348826 0.000000 9 N 9.029085 11.077029 7.618972 0.000000 10 C 1.321310 1.358097 5.657648 9.762099 0.000000 11 C 2.204519 1.319944 5.597109 11.187978 2.084516 12 C 2.424593 3.593499 3.340505 9.959581 3.461156 13 C 3.273221 4.333057 2.940467 9.943084 4.231074 14 C 4.589386 5.835222 2.469041 10.024014 5.680773 15 C 5.696764 6.822401 3.159801 10.332139 6.695200 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943385 7.970647 2.304699 7.761209 7.263697 18 C 5.150920 7.275418 1.375945 6.857772 6.449178 19 C 8.095796 10.207906 6.473313 1.162879 8.917734 20 C 5.511322 7.742275 2.454619 5.390909 6.720178 21 C 6.393246 8.655116 3.724015 4.831616 7.565453 22 C 7.106691 9.356620 4.867431 3.508648 8.162104 23 C 7.044799 9.230727 5.076137 2.592529 7.992437 24 C 6.250238 8.375597 4.238422 3.511323 7.190646 25 C 5.433327 7.592224 2.857607 4.834383 6.514171 26 C 3.988638 4.244573 4.400542 11.270058 4.569796 27 C 4.324948 4.252575 5.167487 11.428362 4.621467 28 C 5.398135 4.793347 6.522824 12.739972 5.448422 29 C 6.099675 5.293832 7.193016 13.832573 6.152255 30 C 5.866556 5.283106 6.667065 13.710859 6.112850 31 C 4.880961 4.781067 5.333734 12.494646 5.373829 32 H 2.099694 2.149602 6.274287 9.437130 1.081367 33 H 3.231972 2.148492 6.090118 12.139933 3.144864 34 H 3.182519 4.908106 1.902351 8.094358 4.277828 35 H 5.081584 6.101703 3.318345 10.928126 6.122462 36 H 6.804442 8.862819 3.348067 7.720367 8.114254 37 H 6.752573 8.984387 4.064768 5.637615 7.959270 38 H 7.925815 10.163868 5.828667 3.486415 8.952622 39 H 6.529165 8.519980 4.881246 3.491906 7.336513 40 H 5.057376 7.087975 2.508652 5.651563 6.104474 41 H 4.100117 4.290293 4.914603 10.616404 4.393605 42 H 7.039246 6.003042 8.269764 14.831893 6.964424 43 H 6.670860 5.986902 7.427303 14.625821 6.902125 44 H 3.257205 3.977301 4.061079 10.898562 4.124785 45 H 2.509432 4.196489 2.737834 9.140756 3.748454 46 H 5.573922 6.819368 2.963683 9.587284 6.547155 47 H 6.605473 7.829786 3.475023 10.541227 7.670729 48 H 6.033845 6.809995 4.161061 11.277628 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152572 4.730154 4.783378 3.914721 4.694301 18 C 6.595218 4.327884 4.230246 3.663204 4.348722 19 C 10.230337 8.882767 8.860128 8.893531 9.232958 20 C 7.284063 5.294501 5.230216 4.917838 5.467515 21 C 8.259710 6.318187 6.466218 6.131148 6.767433 22 C 9.124385 7.394784 7.527896 7.325642 7.875344 23 C 9.120614 7.595172 7.562612 7.517964 7.907179 24 C 8.244771 6.768528 6.539470 6.571777 6.834375 25 C 7.283701 5.577566 5.289790 5.211592 5.526850 26 C 3.187780 2.501881 1.520215 2.534913 3.003669 27 C 3.530555 3.554586 2.528351 3.632796 3.691467 28 C 4.168901 4.687580 3.803897 4.786314 4.704176 29 C 4.503645 5.044316 4.345677 5.136567 5.145628 30 C 4.233928 4.364589 3.844057 4.426536 4.674101 31 C 3.585345 3.091976 2.557173 3.118692 3.630326 32 H 3.128483 4.447563 5.156849 6.582596 7.538695 33 H 1.080761 2.852962 3.508401 4.808384 5.814937 34 H 4.295599 2.645909 1.921543 2.493252 3.074589 35 H 4.885645 2.750797 2.170792 1.093455 2.159325 36 H 8.073344 5.684218 5.842370 4.953421 5.699920 37 H 8.504921 6.461470 6.755474 6.299473 7.055878 38 H 9.958020 8.250102 8.488252 8.260480 8.862087 39 H 8.496021 7.238733 6.887863 7.048132 7.168477 40 H 6.745940 5.109818 4.582086 4.582226 4.738105 41 H 3.809764 3.794616 2.720036 3.876126 3.841092 42 H 5.328232 6.089081 5.429933 6.190917 6.118172 43 H 4.911564 5.047594 4.693957 5.099721 5.387772 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960956 4.205223 2.766984 2.164609 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093167 48 H 5.768577 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217204 6.712439 27 C 4.871202 7.219546 6.525795 10.442681 7.322251 28 C 6.131966 8.520190 7.885139 11.776861 8.707323 29 C 6.577223 8.976022 8.528786 12.829394 9.503760 30 C 5.863390 8.196854 7.934521 12.654993 9.048682 31 C 4.511668 6.824613 6.573913 11.416458 7.715000 32 H 6.717555 7.858971 6.955253 8.688560 7.011038 33 H 5.681828 7.573860 7.147673 11.152989 7.986326 34 H 2.438422 4.158145 3.134368 7.031789 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674095 6.856981 42 H 7.645507 10.047784 9.609153 13.845687 10.576906 43 H 6.507025 8.756775 8.636386 13.551735 9.826341 44 H 3.372594 5.092170 4.961937 9.806324 6.069309 45 H 2.548818 3.861789 3.477728 8.049281 4.410260 46 H 2.756492 4.803651 4.175085 8.525118 5.056948 47 H 2.704896 4.535587 4.423418 9.433451 5.598571 48 H 3.435119 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007541 8.961580 7.862375 6.660560 27 C 8.639130 9.535587 9.288873 8.078751 7.007697 28 C 10.025493 10.920462 10.649300 9.419004 8.374433 29 C 10.786258 11.782320 11.638442 10.462437 9.334676 30 C 10.268263 11.367146 11.386865 10.303467 9.083362 31 C 8.911376 10.036433 10.117918 9.085115 7.830569 32 H 7.761408 8.185152 7.909296 7.165207 6.686183 33 H 8.994882 9.944506 9.993470 9.095108 8.052684 34 H 5.046310 5.933754 5.780067 4.672032 3.486329 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190146 8.970355 8.591797 7.330648 6.363154 42 H 11.865146 12.848922 12.675958 11.480416 10.375951 43 H 10.999971 12.151715 12.254727 11.216858 9.963315 44 H 7.014830 8.169439 8.490481 7.730035 6.501692 45 H 5.329022 6.429454 6.741463 6.042623 4.859324 46 H 6.421428 7.399883 7.262373 6.094702 4.867631 47 H 6.813356 7.961422 8.092910 7.109043 5.797975 48 H 7.821817 8.914313 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454297 6.250330 7.045528 7.114165 33 H 3.003859 3.439692 3.809140 3.825684 3.427339 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759083 4.045831 5.007388 5.058865 4.098640 36 H 7.272077 8.294959 9.591128 10.017103 9.193427 37 H 8.274161 9.081171 10.453929 11.100051 10.457228 38 H 9.982898 10.554106 11.939673 12.772530 12.313095 39 H 8.090887 8.121508 9.406846 10.543298 10.526774 40 H 5.850893 6.085937 7.431127 8.438514 8.276093 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959726 4.887284 4.937915 4.012278 45 H 3.452594 4.467018 5.684714 6.104645 5.407504 46 H 3.330279 3.687994 4.792464 5.498565 5.264550 47 H 4.011964 4.752237 5.686137 6.010539 5.442428 48 H 2.666318 3.208602 3.972328 4.292070 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904160 4.871771 0.000000 35 H 2.818473 7.099683 4.746422 3.496034 0.000000 36 H 7.823063 8.658690 8.503193 5.196761 5.216681 37 H 9.077259 8.223394 9.177911 5.574805 6.812901 38 H 10.968042 8.931097 10.784761 6.955772 8.937267 39 H 9.386365 7.220471 9.367264 4.969297 8.062794 40 H 7.080903 6.347653 7.469333 2.716933 5.603334 41 H 3.370826 5.078900 4.003744 3.170888 4.529639 42 H 3.392104 7.810205 4.588061 6.932726 6.068783 43 H 2.137154 7.923259 3.976929 6.554194 4.568833 44 H 2.783446 5.160957 2.709675 3.634153 2.581676 45 H 4.090472 4.596334 3.803751 2.544769 3.047869 46 H 4.263417 7.280268 6.127755 2.638600 3.063296 47 H 4.439472 8.510898 6.752208 3.891694 2.521596 48 H 3.086875 7.768241 5.615347 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194100 8.743704 10.009856 7.271408 5.399495 42 H 11.085379 12.184611 13.843441 11.519458 9.460390 43 H 9.704459 11.105258 13.066677 11.492366 9.196632 44 H 5.979351 7.016378 8.971314 8.255884 6.075096 45 H 4.761625 5.419002 7.242095 6.629233 4.570237 46 H 5.819869 6.867585 8.431887 6.314236 3.971991 47 H 5.435431 7.015250 8.902932 7.514357 5.115264 48 H 6.733476 8.114480 9.912033 8.024168 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933764 4.492463 0.000000 45 H 4.541887 7.159915 6.058750 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760914 4.392313 47 H 4.919925 6.935396 6.024054 4.927446 4.838893 48 H 3.562827 5.198338 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696279438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152510034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000003 0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000197 -0.000003333 -0.000002203 2 9 -0.000000282 -0.000001497 -0.000001170 3 9 0.000002576 0.000003078 0.000001493 4 8 0.000000716 0.000000894 0.000000225 5 7 -0.000002197 0.000000788 0.000000925 6 7 -0.000002256 0.000001381 0.000001809 7 7 -0.000002921 0.000002233 0.000002390 8 7 0.000000536 -0.000000970 -0.000000819 9 7 -0.000000279 0.000001625 0.000001227 10 6 -0.000002839 0.000002494 0.000002305 11 6 -0.000002310 0.000001489 0.000001524 12 6 -0.000001563 -0.000000407 0.000000137 13 6 0.000000198 -0.000000046 -0.000000092 14 6 0.000000895 -0.000001330 -0.000001095 15 6 0.000002535 -0.000001100 -0.000001393 16 6 0.000000211 -0.000001646 -0.000001417 17 6 -0.000000492 -0.000002763 -0.000001933 18 6 -0.000000290 -0.000001719 -0.000000846 19 6 -0.000000224 0.000001148 0.000000839 20 6 -0.000000170 -0.000000879 -0.000000689 21 6 -0.000001004 -0.000001433 -0.000000673 22 6 -0.000000982 -0.000000775 -0.000000267 23 6 -0.000000274 0.000000429 0.000000322 24 6 0.000000630 0.000000913 0.000000546 25 6 0.000000705 0.000000256 0.000000053 26 6 0.000000845 0.000000306 0.000000001 27 6 0.000001374 0.000001519 0.000000807 28 6 0.000001796 0.000001900 0.000001019 29 6 0.000001468 0.000001245 0.000000448 30 6 0.000000669 0.000000047 -0.000000083 31 6 0.000000178 -0.000000314 -0.000000245 32 1 -0.000003211 0.000003118 0.000003003 33 1 -0.000002238 0.000000917 0.000001262 34 1 0.000000505 0.000000545 0.000000209 35 1 0.000000509 -0.000002026 -0.000001480 36 1 -0.000000917 -0.000003508 -0.000002253 37 1 -0.000001686 -0.000002311 -0.000001197 38 1 -0.000001702 -0.000001141 -0.000000392 39 1 0.000001231 0.000001851 0.000000969 40 1 0.000001292 0.000000647 0.000000095 41 1 0.000001690 0.000002116 0.000001063 42 1 0.000001786 0.000001593 0.000000630 43 1 0.000000450 -0.000000554 -0.000000525 44 1 -0.000001814 -0.000001045 -0.000000203 45 1 -0.000001803 -0.000000709 -0.000000004 46 1 0.000002964 -0.000000329 -0.000000964 47 1 0.000002981 -0.000001899 -0.000002077 48 1 0.000002911 -0.000000800 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000057 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= 2.36D-11 DEPred=-3.97D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.91475011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -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 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.291621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974780 6.693968 2 9 0 -2.038123 10.787596 2.824721 3 9 0 2.440935 9.512457 0.035161 4 8 0 1.047963 8.396763 4.481094 5 7 0 1.087958 11.138979 5.108306 6 7 0 2.083379 10.848619 5.971060 7 7 0 2.747621 12.428215 4.491593 8 7 0 -0.526358 7.362091 6.472252 9 7 0 3.815199 4.285638 11.925239 10 6 0 3.051676 11.648952 5.561513 11 6 0 1.503451 12.072346 4.231496 12 6 0 -0.148069 10.400033 5.135560 13 6 0 -0.088708 9.166190 4.191893 14 6 0 -1.387576 8.313197 4.362780 15 6 0 -1.368413 7.090124 3.438879 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201045 7.294997 8.054200 18 6 0 -0.886088 7.039118 7.760471 19 6 0 3.019304 4.756741 11.220327 20 6 0 0.115066 6.461041 8.663562 21 6 0 -0.087297 6.431090 10.051185 22 6 0 0.859965 5.870660 10.893296 23 6 0 2.038731 5.334202 10.354926 24 6 0 2.256686 5.368037 8.970778 25 6 0 1.300312 5.927633 8.137039 26 6 0 0.048402 9.649377 2.757046 27 6 0 1.189583 9.340259 2.017445 28 6 0 1.330590 9.824670 0.724672 29 6 0 0.366467 10.621253 0.122431 30 6 0 -0.777356 10.936654 0.850038 31 6 0 -0.915588 10.450058 2.140773 32 1 0 4.011482 11.675306 6.058938 33 1 0 0.873589 12.455472 3.441223 34 1 0 0.878916 7.970451 5.343517 35 1 0 -2.246654 8.942992 4.115826 36 1 0 -2.738726 7.101002 8.971615 37 1 0 -0.983950 6.867169 10.480746 38 1 0 0.700993 5.852514 11.966628 39 1 0 3.171290 4.953786 8.558880 40 1 0 1.460949 5.950301 7.064523 41 1 0 1.965232 8.729717 2.462903 42 1 0 0.512647 10.983705 -0.889364 43 1 0 -1.563612 11.555357 0.430274 44 1 0 -0.969551 11.061135 4.855783 45 1 0 -0.295159 10.072928 6.166296 46 1 0 -0.483405 6.483234 3.642195 47 1 0 -2.259527 6.476112 3.593539 48 1 0 -1.340559 7.402899 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878597 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240706 4.790768 0.000000 5 N 5.404251 3.887237 5.496628 2.813316 0.000000 6 N 5.880694 5.185553 6.094922 3.050195 1.348895 7 N 7.594325 5.326673 5.334368 4.375106 2.190194 8 N 2.554236 5.227236 7.407094 2.741121 4.327961 9 N 9.347172 12.623639 13.060711 8.942831 10.043739 10 C 7.166413 5.842775 5.956356 3.969749 2.078860 11 C 6.565036 4.021486 5.004111 3.712099 1.346330 12 C 4.052372 3.010396 5.788333 2.423203 1.440328 13 C 4.016555 2.880684 4.878259 1.402739 2.473105 14 C 2.852417 2.985211 5.901187 2.439843 3.830028 15 C 3.745338 3.807493 5.653683 2.938093 5.021352 16 C 1.737269 4.195226 7.175796 2.927356 4.236829 17 C 1.715935 6.290647 9.527334 4.953487 5.854231 18 C 2.542637 6.303959 8.767377 4.042038 5.266849 19 C 8.187104 11.508039 12.167961 7.909058 9.045433 20 C 3.981206 7.579404 9.442993 4.702165 5.955625 21 C 4.702655 8.660638 10.779959 6.014865 6.926579 22 C 6.077075 9.883172 11.561196 6.894410 7.827725 23 C 6.762003 10.152056 11.140787 6.697970 7.882032 24 C 6.290519 9.251542 9.851671 5.549005 7.041902 25 C 4.973162 7.936316 8.932660 4.418848 6.031289 26 C 5.250958 2.377754 3.626516 2.353827 2.971197 27 C 6.422949 3.628301 2.350528 2.641933 3.577589 28 C 7.600971 4.084809 1.343788 4.028586 4.582851 29 C 7.841920 3.621063 2.353818 4.940722 5.064339 30 C 6.917152 2.347579 3.612445 4.792432 4.653297 31 C 5.584539 1.357130 4.071725 3.680850 3.646239 32 H 7.950046 6.917074 6.590176 4.692641 3.120632 33 H 6.755100 3.411738 4.766463 4.193431 2.135012 34 H 4.103586 4.773862 5.744243 0.976776 3.184116 35 H 2.854103 2.261195 6.240963 3.359508 4.114245 36 H 2.453039 7.201814 10.606800 6.015213 6.773029 37 H 4.428905 8.665780 11.306530 6.516452 7.169677 38 H 6.780367 10.743940 12.600892 7.913710 8.667931 39 H 7.116240 9.698036 9.693744 5.743774 7.382638 40 H 4.909279 7.322489 7.941112 3.581876 5.557723 41 H 6.564036 4.515821 2.594784 2.241726 3.684062 42 H 8.880980 4.509914 2.595691 5.985036 6.027200 43 H 7.355705 2.558905 4.512865 5.762481 5.393345 44 H 4.124485 2.311251 6.104770 3.362981 2.074408 45 H 3.460592 3.835987 6.737296 2.730094 2.041769 46 H 4.225118 4.648972 5.544244 2.590449 5.127828 47 H 3.521532 4.385088 6.631424 3.926339 5.936539 48 H 4.645025 3.482840 4.929889 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383811 6.348824 0.000000 9 N 9.029073 11.077020 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762089 0.000000 11 C 2.204520 1.319944 5.597107 11.187970 2.084516 12 C 2.424593 3.593499 3.340500 9.959571 3.461156 13 C 3.273219 4.333058 2.940467 9.943083 4.231073 14 C 4.589386 5.835222 2.469042 10.024015 5.680773 15 C 5.696762 6.822402 3.159806 10.332148 6.695198 16 C 4.677205 6.377217 1.303263 8.881318 5.934406 17 C 5.943399 7.970658 2.304699 7.761210 7.263711 18 C 5.150925 7.275423 1.375945 6.857772 6.449184 19 C 8.095785 10.207898 6.473313 1.162879 8.917724 20 C 5.511322 7.742276 2.454619 5.390909 6.720180 21 C 6.393263 8.655133 3.724017 4.831616 7.565474 22 C 7.106703 9.356633 4.867432 3.508647 8.162118 23 C 7.044790 9.230721 5.076138 2.592529 7.992430 24 C 6.250210 8.375574 4.238422 3.511323 7.190619 25 C 5.433301 7.592203 2.857606 4.834383 6.514146 26 C 3.988634 4.244570 4.400543 11.270058 4.569791 27 C 4.324939 4.252571 5.167486 11.428361 4.621458 28 C 5.398125 4.793341 6.522824 12.739971 5.448410 29 C 6.099667 5.293824 7.193017 13.832571 6.152245 30 C 5.866552 5.283100 6.667067 13.710859 6.112843 31 C 4.880959 4.781063 5.333736 12.494646 5.373825 32 H 2.099694 2.149602 6.274284 9.437118 1.081367 33 H 3.231973 2.148492 6.090117 12.139925 3.144864 34 H 3.182514 4.908105 1.902351 8.094360 4.277824 35 H 5.081584 6.101702 3.318344 10.928126 6.122462 36 H 6.804459 8.862832 3.348067 7.720369 8.114271 37 H 6.752608 8.984420 4.064771 5.637614 7.959308 38 H 7.925837 10.163891 5.828669 3.486415 8.952648 39 H 6.529121 8.519942 4.881245 3.491907 7.336469 40 H 5.057331 7.087937 2.508650 5.651562 6.104431 41 H 4.100107 4.290291 4.914601 10.616403 4.393595 42 H 7.039238 6.003034 8.269765 14.831891 6.964412 43 H 6.670857 5.986896 7.427306 14.625821 6.902119 44 H 3.257206 3.977300 4.061073 10.898550 4.124785 45 H 2.509434 4.196489 2.737827 9.140743 3.748456 46 H 5.573920 6.819369 2.963690 9.587296 6.547153 47 H 6.605472 7.829787 3.475028 10.541237 7.670728 48 H 6.033843 6.809996 4.161065 11.277638 6.882413 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547244 1.563284 0.000000 15 C 5.805031 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152581 4.730161 4.783382 3.914721 4.694298 18 C 6.595221 4.327884 4.230248 3.663205 4.348723 19 C 10.230329 8.882758 8.860127 8.893532 9.232966 20 C 7.284062 5.294497 5.230217 4.917839 5.467519 21 C 8.259723 6.318194 6.466226 6.131151 6.767435 22 C 9.124394 7.394788 7.527901 7.325645 7.875348 23 C 9.120608 7.595164 7.562612 7.517966 7.907187 24 C 8.244751 6.768510 6.539463 6.571778 6.834386 25 C 7.283682 5.577548 5.289782 5.211592 5.526860 26 C 3.187781 2.501882 1.520215 2.534914 3.003671 27 C 3.530557 3.554585 2.528350 3.632796 3.691468 28 C 4.168902 4.687580 3.803896 4.786315 4.704177 29 C 4.503644 5.044318 4.345678 5.136570 5.145630 30 C 4.233927 4.364592 3.844057 4.426539 4.674103 31 C 3.585344 3.091979 2.557175 3.118695 3.630328 32 H 3.128483 4.447563 5.156847 6.582595 7.538692 33 H 1.080761 2.852962 3.508404 4.808386 5.814942 34 H 4.295599 2.645905 1.921542 2.493252 3.074591 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073354 5.684226 5.842374 4.953421 5.699916 37 H 8.504949 6.461489 6.755488 6.299477 7.055877 38 H 9.958037 8.250111 8.488261 8.260483 8.862089 39 H 8.495989 7.238706 6.887851 7.048131 7.168490 40 H 6.745908 5.109789 4.582071 4.582225 4.738119 41 H 3.809767 3.794614 2.720034 3.876125 3.841092 42 H 5.328230 6.089083 5.429933 6.190920 6.118174 43 H 4.911562 5.047598 4.693958 5.099725 5.387775 44 H 2.743724 1.090946 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746397 4.181842 46 H 5.960959 4.205223 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508134 2.174146 1.093167 48 H 5.768580 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972024 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759794 2.481440 3.719218 1.402341 26 C 3.850662 6.217954 5.720226 10.217204 6.712440 27 C 4.871201 7.219548 6.525796 10.442679 7.322251 28 C 6.131966 8.520192 7.885140 11.776860 8.707323 29 C 6.577225 8.976026 8.528789 12.829393 9.503761 30 C 5.863394 8.196859 7.934525 12.654992 9.048684 31 C 4.511671 6.824619 6.573917 11.416458 7.715003 32 H 6.717558 7.858987 6.955260 8.688549 7.011040 33 H 5.681829 7.573865 7.147675 11.152982 7.986325 34 H 2.438423 4.158149 3.134372 7.031791 3.726189 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214264 6.611140 2.940846 37 H 4.824679 2.748178 2.727460 4.585513 2.162159 38 H 6.863883 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892628 7.118911 6.249190 9.674093 6.856981 42 H 7.645510 10.047787 9.609156 13.845686 10.576907 43 H 6.507030 8.756782 8.636391 13.551735 9.826344 44 H 3.372594 5.092175 4.961935 9.806313 6.069303 45 H 2.548820 3.861798 3.477728 8.049269 4.410255 46 H 2.756492 4.803648 4.175088 8.525129 5.056954 47 H 2.704895 4.535580 4.423418 9.433460 5.598575 48 H 3.435119 5.728399 5.400114 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973722 9.007547 8.961580 7.862369 6.660553 27 C 8.639136 9.535592 9.288872 8.078744 7.007689 28 C 10.025500 10.920467 10.649299 9.418997 8.374425 29 C 10.786265 11.782326 11.638442 10.462430 9.334670 30 C 10.268271 11.367152 11.386866 10.303462 9.083357 31 C 8.911385 10.036440 10.117919 9.085110 7.830564 32 H 7.761432 8.185169 7.909289 7.165177 6.686156 33 H 8.994892 9.944513 9.993465 9.095091 8.052668 34 H 5.046320 5.933763 5.780070 4.672027 3.486323 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261124 5.278184 5.287467 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970360 8.591796 7.330640 6.363145 42 H 11.865153 12.848928 12.675957 11.480410 10.375945 43 H 10.999980 12.151722 12.254728 11.216854 9.963311 44 H 7.014834 8.169439 8.490471 7.730017 6.501674 45 H 5.329029 6.429456 6.741452 6.042601 4.859303 46 H 6.421432 7.399890 7.262383 6.094716 4.867645 47 H 6.813355 7.961423 8.092919 7.109058 5.797989 48 H 7.821820 8.914318 8.894384 7.769391 6.492926 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541920 5.454285 6.250314 7.045514 7.114156 33 H 3.003865 3.439702 3.809150 3.825691 3.427342 34 H 3.193489 3.610491 4.997586 5.877847 5.633200 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272081 8.294960 9.591130 10.017107 9.193433 37 H 8.274174 9.081183 10.453941 11.100065 10.457242 38 H 9.982907 10.554115 11.939681 12.772540 12.313105 39 H 8.090876 8.121495 9.406832 10.543286 10.526764 40 H 5.850880 6.085922 7.431113 8.438502 8.276082 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959727 4.887287 4.937920 4.012284 45 H 3.452595 4.467016 5.684714 6.104647 5.407508 46 H 3.330280 3.687993 4.792464 5.498565 5.264550 47 H 4.011965 4.752239 5.686139 6.010543 5.442431 48 H 2.666320 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413211 0.000000 33 H 2.985635 4.160224 0.000000 34 H 4.430153 4.904156 4.871773 0.000000 35 H 2.818478 7.099683 4.746423 3.496033 0.000000 36 H 7.823068 8.658710 8.503200 5.196765 5.216679 37 H 9.077274 8.223437 9.177934 5.574820 6.812904 38 H 10.968052 8.931128 10.784775 6.955783 8.937268 39 H 9.386355 7.220420 9.367238 4.969286 8.062791 40 H 7.080893 6.347606 7.469307 2.716915 5.603332 41 H 3.370826 5.078887 4.003754 3.170884 4.529639 42 H 3.392104 7.810189 4.588067 6.932724 6.068788 43 H 2.137154 7.923252 3.976929 6.554193 4.568840 44 H 2.783452 5.160958 2.709672 3.634150 2.581677 45 H 4.090476 4.596335 3.803750 2.544765 3.047871 46 H 4.263418 7.280265 6.127760 2.638603 3.063296 47 H 4.439475 8.510897 6.752212 3.891695 2.521596 48 H 3.086876 7.768238 5.615353 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743716 10.009865 7.271394 5.399478 42 H 11.085383 12.184625 13.843451 11.519445 9.460378 43 H 9.704467 11.105273 13.066687 11.492357 9.196623 44 H 5.979356 7.016393 8.971319 8.255859 6.075070 45 H 4.761636 5.419022 7.242103 6.629203 4.570205 46 H 5.819865 6.867586 8.431892 6.314253 3.972009 47 H 5.435422 7.015243 8.902930 7.514376 5.115285 48 H 6.733471 8.114481 9.912036 8.024181 5.638491 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933770 4.492470 0.000000 45 H 4.541883 7.159917 6.058755 1.774487 0.000000 46 H 3.526079 6.463852 6.099976 4.760915 4.392314 47 H 4.919925 6.935400 6.024058 4.927447 4.838895 48 H 3.562830 5.198342 4.597863 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694304373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150535186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 -0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2849 1477. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000314 -0.000003167 -0.000002196 2 9 -0.000000482 -0.000001545 -0.000000752 3 9 0.000002405 0.000003114 0.000001609 4 8 0.000000749 0.000000831 0.000000605 5 7 -0.000002094 0.000000696 0.000001171 6 7 -0.000002514 0.000001494 0.000001442 7 7 -0.000002848 0.000002453 0.000002415 8 7 0.000000363 -0.000001034 -0.000000861 9 7 -0.000000269 0.000001690 0.000001215 10 6 -0.000002832 0.000002358 0.000002437 11 6 -0.000002404 0.000001165 0.000001537 12 6 -0.000001345 -0.000000304 0.000000093 13 6 0.000000226 -0.000000157 -0.000000123 14 6 0.000000883 -0.000001230 -0.000001155 15 6 0.000002542 -0.000001037 -0.000001386 16 6 0.000000433 -0.000001773 -0.000001151 17 6 -0.000000613 -0.000002905 -0.000001814 18 6 0.000000007 -0.000001467 -0.000001302 19 6 -0.000000242 0.000001022 0.000000856 20 6 -0.000000147 -0.000000954 -0.000000477 21 6 -0.000001019 -0.000001371 -0.000000776 22 6 -0.000001116 -0.000000711 -0.000000277 23 6 -0.000000159 0.000000413 0.000000396 24 6 0.000000602 0.000000941 0.000000427 25 6 0.000000590 0.000000250 -0.000000041 26 6 0.000000516 0.000000392 0.000000157 27 6 0.000001486 0.000001545 0.000000607 28 6 0.000001805 0.000002029 0.000000747 29 6 0.000001464 0.000001190 0.000000569 30 6 0.000000854 0.000000021 -0.000000261 31 6 0.000000557 -0.000000414 -0.000000490 32 1 -0.000003149 0.000003153 0.000003020 33 1 -0.000002258 0.000000949 0.000001162 34 1 0.000000627 0.000000460 0.000000251 35 1 0.000000413 -0.000001974 -0.000001566 36 1 -0.000000929 -0.000003545 -0.000002226 37 1 -0.000001641 -0.000002287 -0.000001209 38 1 -0.000001679 -0.000001123 -0.000000335 39 1 0.000001263 0.000001810 0.000000972 40 1 0.000001277 0.000000648 0.000000157 41 1 0.000001701 0.000002125 0.000001081 42 1 0.000001771 0.000001561 0.000000719 43 1 0.000000444 -0.000000576 -0.000000486 44 1 -0.000001961 -0.000001001 -0.000000294 45 1 -0.000001837 -0.000000741 -0.000000091 46 1 0.000002943 -0.000000309 -0.000000972 47 1 0.000003002 -0.000001881 -0.000002082 48 1 0.000002926 -0.000000807 -0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000061 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= -1.18D-11 DEPred=-6.29D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.45191356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 -0.00000 0.00000 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-3.10098 D102 0.03018 0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-7.109051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974793 6.693971 2 9 0 -2.038125 10.787588 2.824721 3 9 0 2.440937 9.512461 0.035161 4 8 0 1.047967 8.396769 4.481100 5 7 0 1.087950 11.138985 5.108308 6 7 0 2.083366 10.848633 5.971072 7 7 0 2.747615 12.428222 4.491601 8 7 0 -0.526357 7.362088 6.472249 9 7 0 3.815195 4.285622 11.925232 10 6 0 3.051663 11.648966 5.561528 11 6 0 1.503448 12.072347 4.231495 12 6 0 -0.148075 10.400036 5.135557 13 6 0 -0.088706 9.166191 4.191894 14 6 0 -1.387573 8.313195 4.362779 15 6 0 -1.368403 7.090120 3.438880 16 6 0 -1.515885 7.867165 5.790907 17 6 0 -2.201040 7.295008 8.054202 18 6 0 -0.886085 7.039121 7.760470 19 6 0 3.019300 4.756727 11.220321 20 6 0 0.115067 6.461040 8.663560 21 6 0 -0.087285 6.431110 10.051185 22 6 0 0.859975 5.870675 10.893295 23 6 0 2.038729 5.334193 10.354922 24 6 0 2.256673 5.368009 8.970771 25 6 0 1.300302 5.927610 8.137033 26 6 0 0.048404 9.649376 2.757047 27 6 0 1.189587 9.340262 2.017445 28 6 0 1.330592 9.824671 0.724671 29 6 0 0.366466 10.621250 0.122430 30 6 0 -0.777359 10.936648 0.850037 31 6 0 -0.915589 10.450053 2.140773 32 1 0 4.011466 11.675325 6.058960 33 1 0 0.873592 12.455467 3.441215 34 1 0 0.878918 7.970454 5.343521 35 1 0 -2.246652 8.942987 4.115821 36 1 0 -2.738719 7.101017 8.971619 37 1 0 -0.983928 6.867208 10.480747 38 1 0 0.701012 5.852544 11.966628 39 1 0 3.171268 4.953740 8.558871 40 1 0 1.460929 5.950264 7.064516 41 1 0 1.965238 8.729723 2.462904 42 1 0 0.512644 10.983701 -0.889366 43 1 0 -1.563616 11.555348 0.430272 44 1 0 -0.969558 11.061135 4.855775 45 1 0 -0.295169 10.072933 6.166293 46 1 0 -0.483393 6.483234 3.642199 47 1 0 -2.259515 6.476107 3.593538 48 1 0 -1.340546 7.402894 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240704 4.790773 0.000000 5 N 5.404237 3.887234 5.496633 2.813314 0.000000 6 N 5.880677 5.185550 6.094936 3.050197 1.348895 7 N 7.594311 5.326676 5.334376 4.375103 2.190194 8 N 2.554237 5.227232 7.407094 2.741120 4.327964 9 N 9.347171 12.623637 13.060713 8.942828 10.043749 10 C 7.166397 5.842775 5.956372 3.969750 2.078860 11 C 6.565024 4.021487 5.004111 3.712094 1.346330 12 C 4.052360 3.010390 5.788334 2.423203 1.440328 13 C 4.016550 2.880681 4.878261 1.402739 2.473105 14 C 2.852418 2.985206 5.901186 2.439844 3.830028 15 C 3.745346 3.807491 5.653681 2.938095 5.021351 16 C 1.737269 4.195219 7.175796 2.927356 4.236827 17 C 1.715935 6.290638 9.527333 4.953482 5.854221 18 C 2.542637 6.303952 8.767376 4.042034 5.266845 19 C 8.187103 11.508037 12.167962 7.909055 9.045442 20 C 3.981205 7.579399 9.442993 4.702161 5.955626 21 C 4.702655 8.660627 10.779953 6.014854 6.926565 22 C 6.077075 9.883163 11.561191 6.894399 7.827716 23 C 6.762003 10.152053 11.140788 6.697967 7.882039 24 C 6.290518 9.251544 9.851679 5.549010 7.041925 25 C 4.973161 7.936318 8.932667 4.418854 6.031310 26 C 5.250954 2.377753 3.626516 2.353829 2.971198 27 C 6.422947 3.628301 2.350528 2.641937 3.577592 28 C 7.600968 4.084810 1.343788 4.028590 4.582855 29 C 7.841915 3.621063 2.353818 4.940725 5.064342 30 C 6.917145 2.347579 3.612445 4.792434 4.653299 31 C 5.584532 1.357130 4.071725 3.680850 3.646239 32 H 7.950028 6.917075 6.590198 4.692643 3.120632 33 H 6.755092 3.411741 4.766451 4.193423 2.135012 34 H 4.103582 4.773860 5.744247 0.976776 3.184118 35 H 2.854104 2.261189 6.240959 3.359509 4.114245 36 H 2.453039 7.201805 10.606799 6.015208 6.773017 37 H 4.428905 8.665763 11.306517 6.516435 7.169649 38 H 6.780368 10.743928 12.600883 7.913697 8.667914 39 H 7.116239 9.698043 9.693758 5.743786 7.382673 40 H 4.909277 7.322495 7.941126 3.581893 5.557759 41 H 6.564036 4.515820 2.594784 2.241731 3.684065 42 H 8.880975 4.509914 2.595691 5.985039 6.027203 43 H 7.355696 2.558906 4.512865 5.762482 5.393346 44 H 4.124475 2.311242 6.104767 3.362980 2.074409 45 H 3.460576 3.835978 6.737298 2.730095 2.041768 46 H 4.225125 4.648970 5.544245 2.590451 5.127827 47 H 3.521546 4.385084 6.631421 3.926341 5.936538 48 H 4.645033 3.482840 4.929884 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383815 6.348825 0.000000 9 N 9.029085 11.077027 7.618972 0.000000 10 C 1.321310 1.358097 5.657648 9.762098 0.000000 11 C 2.204519 1.319944 5.597109 11.187977 2.084516 12 C 2.424593 3.593499 3.340505 9.959581 3.461156 13 C 3.273221 4.333057 2.940467 9.943083 4.231074 14 C 4.589386 5.835222 2.469041 10.024013 5.680773 15 C 5.696764 6.822401 3.159800 10.332138 6.695200 16 C 4.677201 6.377215 1.303263 8.881318 5.934402 17 C 5.943384 7.970646 2.304699 7.761209 7.263696 18 C 5.150919 7.275417 1.375945 6.857772 6.449177 19 C 8.095796 10.207905 6.473313 1.162879 8.917732 20 C 5.511321 7.742274 2.454619 5.390909 6.720177 21 C 6.393244 8.655114 3.724015 4.831616 7.565451 22 C 7.106690 9.356618 4.867431 3.508648 8.162101 23 C 7.044798 9.230726 5.076137 2.592529 7.992435 24 C 6.250238 8.375596 4.238422 3.511323 7.190645 25 C 5.433328 7.592223 2.857607 4.834383 6.514171 26 C 3.988639 4.244573 4.400542 11.270057 4.569797 27 C 4.324949 4.252575 5.167486 11.428361 4.621468 28 C 5.398137 4.793348 6.522823 12.739971 5.448424 29 C 6.099676 5.293833 7.193015 13.832572 6.152257 30 C 5.866557 5.283107 6.667065 13.710859 6.112852 31 C 4.880961 4.781068 5.333734 12.494646 5.373830 32 H 2.099694 2.149602 6.274286 9.437128 1.081367 33 H 3.231972 2.148492 6.090118 12.139932 3.144864 34 H 3.182519 4.908105 1.902350 8.094358 4.277827 35 H 5.081584 6.101703 3.318345 10.928126 6.122462 36 H 6.804440 8.862818 3.348067 7.720367 8.114253 37 H 6.752570 8.984385 4.064767 5.637615 7.959267 38 H 7.925813 10.163866 5.828667 3.486416 8.952619 39 H 6.529166 8.519980 4.881246 3.491906 7.336514 40 H 5.057377 7.087975 2.508652 5.651563 6.104475 41 H 4.100119 4.290294 4.914603 10.616403 4.393606 42 H 7.039248 6.003044 8.269763 14.831892 6.964426 43 H 6.670861 5.986904 7.427302 14.625820 6.902127 44 H 3.257205 3.977301 4.061080 10.898563 4.124785 45 H 2.509432 4.196489 2.737835 9.140757 3.748454 46 H 5.573922 6.819368 2.963682 9.587283 6.547155 47 H 6.605473 7.829786 3.475022 10.541227 7.670729 48 H 6.033845 6.809995 4.161060 11.277627 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506222 1.501652 2.481448 17 C 7.152572 4.730154 4.783378 3.914721 4.694302 18 C 6.595217 4.327884 4.230245 3.663204 4.348721 19 C 10.230336 8.882767 8.860127 8.893530 9.232957 20 C 7.284062 5.294501 5.230216 4.917838 5.467514 21 C 8.259708 6.318186 6.466217 6.131147 6.767433 22 C 9.124384 7.394784 7.527895 7.325642 7.875343 23 C 9.120614 7.595173 7.562612 7.517964 7.907178 24 C 8.244770 6.768529 6.539469 6.571777 6.834375 25 C 7.283700 5.577567 5.289790 5.211592 5.526850 26 C 3.187780 2.501881 1.520215 2.534913 3.003669 27 C 3.530555 3.554586 2.528351 3.632796 3.691466 28 C 4.168902 4.687581 3.803897 4.786314 4.704175 29 C 4.503646 5.044316 4.345677 5.136567 5.145627 30 C 4.233929 4.364589 3.844057 4.426536 4.674100 31 C 3.585345 3.091976 2.557173 3.118692 3.630326 32 H 3.128483 4.447563 5.156850 6.582596 7.538695 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295599 2.645909 1.921543 2.493253 3.074589 35 H 4.885645 2.750797 2.170792 1.093455 2.159325 36 H 8.073344 5.684218 5.842370 4.953422 5.699920 37 H 8.504920 6.461469 6.755473 6.299472 7.055878 38 H 9.958019 8.250101 8.488251 8.260480 8.862086 39 H 8.496021 7.238734 6.887863 7.048132 7.168476 40 H 6.745940 5.109819 4.582086 4.582226 4.738104 41 H 3.809764 3.794616 2.720036 3.876126 3.841092 42 H 5.328232 6.089081 5.429933 6.190916 6.118171 43 H 4.911565 5.047594 4.693957 5.099721 5.387772 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182443 2.746395 4.181840 46 H 5.960956 4.205223 2.766984 2.164609 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093167 48 H 5.768577 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217950 5.720223 10.217203 6.712438 27 C 4.871202 7.219546 6.525795 10.442680 7.322250 28 C 6.131965 8.520190 7.885138 11.776861 8.707322 29 C 6.577222 8.976022 8.528785 12.829393 9.503759 30 C 5.863390 8.196854 7.934521 12.654992 9.048681 31 C 4.511668 6.824613 6.573912 11.416458 7.715000 32 H 6.717555 7.858969 6.955252 8.688558 7.011036 33 H 5.681828 7.573860 7.147673 11.152989 7.986326 34 H 2.438422 4.158144 3.134368 7.031789 3.726185 35 H 2.120691 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249190 9.674094 6.856981 42 H 7.645507 10.047783 9.609153 13.845687 10.576905 43 H 6.507025 8.756775 8.636385 13.551735 9.826341 44 H 3.372594 5.092171 4.961937 9.806325 6.069309 45 H 2.548818 3.861788 3.477728 8.049282 4.410261 46 H 2.756492 4.803651 4.175084 8.525117 5.056947 47 H 2.704896 4.535587 4.423418 9.433450 5.598571 48 H 3.435119 5.728403 5.400112 10.195724 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961579 7.862375 6.660559 27 C 8.639129 9.535586 9.288872 8.078751 7.007697 28 C 10.025492 10.920461 10.649299 9.419004 8.374432 29 C 10.786257 11.782319 11.638441 10.462436 9.334676 30 C 10.268262 11.367145 11.386865 10.303467 9.083361 31 C 8.911376 10.036433 10.117918 9.085114 7.830569 32 H 7.761405 8.185149 7.909294 7.165207 6.686182 33 H 8.994881 9.944505 9.993470 9.095107 8.052684 34 H 5.046309 5.933753 5.780067 4.672031 3.486329 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190146 8.970354 8.591796 7.330647 6.363153 42 H 11.865145 12.848921 12.675957 11.480416 10.375950 43 H 10.999970 12.151714 12.254727 11.216858 9.963314 44 H 7.014830 8.169439 8.490482 7.730036 6.501693 45 H 5.329022 6.429454 6.741464 6.042624 4.859326 46 H 6.421427 7.399883 7.262372 6.094701 4.867630 47 H 6.813357 7.961422 8.092910 7.109043 5.797974 48 H 7.821817 8.914313 8.894376 7.769380 6.492915 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454298 6.250332 7.045530 7.114167 33 H 3.003859 3.439691 3.809140 3.825684 3.427339 34 H 3.193491 3.610494 4.997589 5.877849 5.633202 35 H 2.759083 4.045831 5.007388 5.058865 4.098640 36 H 7.272077 8.294959 9.591128 10.017103 9.193427 37 H 8.274160 9.081170 10.453928 11.100050 10.457227 38 H 9.982897 10.554105 11.939672 12.772529 12.313095 39 H 8.090886 8.121508 9.406845 10.543297 10.526774 40 H 5.850893 6.085937 7.431126 8.438513 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937915 4.012278 45 H 3.452594 4.467018 5.684715 6.104645 5.407504 46 H 3.330279 3.687993 4.792464 5.498564 5.264549 47 H 4.011963 4.752237 5.686136 6.010539 5.442427 48 H 2.666318 3.208602 3.972327 4.292069 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985633 4.160225 0.000000 34 H 4.430154 4.904160 4.871770 0.000000 35 H 2.818473 7.099683 4.746423 3.496035 0.000000 36 H 7.823063 8.658688 8.503193 5.196760 5.216681 37 H 9.077259 8.223390 9.177910 5.574804 6.812901 38 H 10.968041 8.931093 10.784760 6.955771 8.937267 39 H 9.386365 7.220471 9.367264 4.969296 8.062794 40 H 7.080903 6.347653 7.469333 2.716933 5.603334 41 H 3.370826 5.078902 4.003742 3.170888 4.529639 42 H 3.392104 7.810207 4.588061 6.932726 6.068783 43 H 2.137154 7.923261 3.976930 6.554194 4.568833 44 H 2.783446 5.160958 2.709675 3.634154 2.581677 45 H 4.090472 4.596334 3.803751 2.544770 3.047868 46 H 4.263417 7.280268 6.127754 2.638600 3.063296 47 H 4.439472 8.510898 6.752208 3.891694 2.521596 48 H 3.086874 7.768241 5.615347 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743703 10.009855 7.271407 5.399495 42 H 11.085379 12.184610 13.843440 11.519457 9.460389 43 H 9.704460 11.105257 13.066676 11.492366 9.196631 44 H 5.979352 7.016377 8.971314 8.255885 6.075098 45 H 4.761625 5.419001 7.242095 6.629235 4.570239 46 H 5.819869 6.867584 8.431886 6.314235 3.971989 47 H 5.435431 7.015251 8.902932 7.514356 5.115262 48 H 6.733476 8.114480 9.912033 8.024167 5.638477 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933764 4.492463 0.000000 45 H 4.541888 7.159915 6.058750 1.774487 0.000000 46 H 3.526080 6.463852 6.099975 4.760914 4.392313 47 H 4.919925 6.935395 6.024053 4.927446 4.838893 48 H 3.562826 5.198338 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696556761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152787348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000414 -0.000003262 -0.000002260 2 9 -0.000000390 -0.000001453 -0.000001144 3 9 0.000002580 0.000003079 0.000001495 4 8 0.000000653 0.000000884 0.000000296 5 7 -0.000001912 0.000000802 0.000001056 6 7 -0.000002420 0.000001459 0.000001599 7 7 -0.000002780 0.000002405 0.000002254 8 7 0.000000225 -0.000000912 -0.000000655 9 7 -0.000000227 0.000001582 0.000001274 10 6 -0.000002925 0.000002301 0.000002517 11 6 -0.000002595 0.000001314 0.000001578 12 6 -0.000001492 -0.000000357 0.000000188 13 6 0.000000162 -0.000000047 -0.000000163 14 6 0.000000844 -0.000001333 -0.000001094 15 6 0.000002552 -0.000001076 -0.000001363 16 6 0.000000634 -0.000001792 -0.000001337 17 6 -0.000000408 -0.000002799 -0.000001823 18 6 -0.000000016 -0.000001727 -0.000001185 19 6 -0.000000409 0.000001283 0.000000680 20 6 -0.000000166 -0.000000903 -0.000000683 21 6 -0.000001006 -0.000001418 -0.000000792 22 6 -0.000000910 -0.000000810 -0.000000255 23 6 -0.000000179 0.000000365 0.000000352 24 6 0.000000597 0.000000919 0.000000589 25 6 0.000000608 0.000000307 0.000000084 26 6 0.000000870 0.000000275 0.000000056 27 6 0.000001329 0.000001537 0.000000830 28 6 0.000001805 0.000001881 0.000001043 29 6 0.000001500 0.000001237 0.000000431 30 6 0.000000611 0.000000081 -0.000000082 31 6 0.000000373 -0.000000402 -0.000000298 32 1 -0.000003173 0.000003149 0.000002990 33 1 -0.000002210 0.000000943 0.000001248 34 1 0.000000510 0.000000581 0.000000118 35 1 0.000000520 -0.000002034 -0.000001474 36 1 -0.000000961 -0.000003505 -0.000002215 37 1 -0.000001681 -0.000002310 -0.000001174 38 1 -0.000001704 -0.000001135 -0.000000394 39 1 0.000001199 0.000001857 0.000000983 40 1 0.000001293 0.000000630 0.000000173 41 1 0.000001676 0.000002127 0.000001049 42 1 0.000001781 0.000001600 0.000000620 43 1 0.000000437 -0.000000546 -0.000000529 44 1 -0.000001807 -0.000001054 -0.000000185 45 1 -0.000001804 -0.000000677 -0.000000058 46 1 0.000002941 -0.000000325 -0.000000977 47 1 0.000002986 -0.000001906 -0.000002090 48 1 0.000002906 -0.000000814 -0.000001272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000065 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= -3.37D-11 DEPred=-7.11D-12 R= 4.73D+00 Trust test= 4.73D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.88012375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 -0.00000 0.00000 -0.00000 -0.00000 1.24103 D6 -0.87300 0.00000 0.00000 -0.00000 -0.00000 -0.87300 D7 -2.97822 0.00000 0.00000 -0.00000 -0.00000 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 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0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.913592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974781 6.693969 2 9 0 -2.038125 10.787595 2.824719 3 9 0 2.440937 9.512458 0.035163 4 8 0 1.047963 8.396764 4.481094 5 7 0 1.087956 11.138979 5.108307 6 7 0 2.083375 10.848620 5.971064 7 7 0 2.747621 12.428214 4.491596 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815199 4.285637 11.925237 10 6 0 3.051673 11.648953 5.561518 11 6 0 1.503451 12.072345 4.231497 12 6 0 -0.148071 10.400034 5.135560 13 6 0 -0.088709 9.166191 4.191893 14 6 0 -1.387577 8.313197 4.362780 15 6 0 -1.368413 7.090124 3.438879 16 6 0 -1.515886 7.867164 5.790908 17 6 0 -2.201044 7.294998 8.054200 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019304 4.756740 11.220325 20 6 0 0.115067 6.461041 8.663561 21 6 0 -0.087293 6.431095 10.051185 22 6 0 0.859968 5.870665 10.893296 23 6 0 2.038731 5.334202 10.354925 24 6 0 2.256684 5.368031 8.970776 25 6 0 1.300310 5.927628 8.137037 26 6 0 0.048402 9.649377 2.757046 27 6 0 1.189584 9.340260 2.017446 28 6 0 1.330591 9.824670 0.724673 29 6 0 0.366468 10.621252 0.122431 30 6 0 -0.777356 10.936653 0.850036 31 6 0 -0.915589 10.450057 2.140772 32 1 0 4.011478 11.675307 6.058945 33 1 0 0.873591 12.455471 3.441223 34 1 0 0.878915 7.970451 5.343516 35 1 0 -2.246655 8.942991 4.115826 36 1 0 -2.738724 7.101004 8.971616 37 1 0 -0.983944 6.867179 10.480745 38 1 0 0.700999 5.852523 11.966628 39 1 0 3.171285 4.953776 8.558877 40 1 0 1.460945 5.950292 7.064521 41 1 0 1.965233 8.729719 2.462905 42 1 0 0.512649 10.983704 -0.889365 43 1 0 -1.563611 11.555356 0.430272 44 1 0 -0.969553 11.061136 4.855782 45 1 0 -0.295162 10.072929 6.166296 46 1 0 -0.483404 6.483235 3.642194 47 1 0 -2.259526 6.476111 3.593539 48 1 0 -1.340559 7.402899 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878598 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240706 4.790767 0.000000 5 N 5.404249 3.887239 5.496628 2.813315 0.000000 6 N 5.880690 5.185554 6.094924 3.050195 1.348895 7 N 7.594322 5.326676 5.334369 4.375104 2.190194 8 N 2.554237 5.227238 7.407092 2.741120 4.327961 9 N 9.347171 12.623641 13.060709 8.942831 10.043739 10 C 7.166409 5.842777 5.956359 3.969748 2.078860 11 C 6.565034 4.021488 5.004111 3.712097 1.346330 12 C 4.052370 3.010397 5.788333 2.423203 1.440328 13 C 4.016554 2.880684 4.878259 1.402739 2.473105 14 C 2.852417 2.985212 5.901187 2.439843 3.830028 15 C 3.745339 3.807493 5.653683 2.938093 5.021352 16 C 1.737269 4.195227 7.175795 2.927355 4.236828 17 C 1.715935 6.290648 9.527333 4.953485 5.854229 18 C 2.542637 6.303960 8.767375 4.042036 5.266847 19 C 8.187103 11.508041 12.167958 7.909058 9.045432 20 C 3.981206 7.579405 9.442990 4.702164 5.955624 21 C 4.702655 8.660638 10.779955 6.014862 6.926573 22 C 6.077075 9.883172 11.561192 6.894407 7.827721 23 C 6.762003 10.152057 11.140785 6.697970 7.882031 24 C 6.290519 9.251545 9.851670 5.549007 7.041906 25 C 4.973162 7.936319 8.932659 4.418850 6.031292 26 C 5.250958 2.377754 3.626516 2.353827 2.971198 27 C 6.422949 3.628301 2.350528 2.641932 3.577589 28 C 7.600971 4.084809 1.343788 4.028585 4.582852 29 C 7.841921 3.621063 2.353818 4.940721 5.064341 30 C 6.917153 2.347579 3.612445 4.792432 4.653299 31 C 5.584539 1.357130 4.071725 3.680849 3.646241 32 H 7.950042 6.917077 6.590180 4.692641 3.120632 33 H 6.755100 3.411740 4.766460 4.193428 2.135012 34 H 4.103584 4.773862 5.744242 0.976776 3.184116 35 H 2.854103 2.261196 6.240963 3.359508 4.114245 36 H 2.453039 7.201815 10.606799 6.015212 6.773025 37 H 4.428904 8.665778 11.306525 6.516448 7.169668 38 H 6.780367 10.743939 12.600887 7.913707 8.667924 39 H 7.116240 9.698040 9.693745 5.743778 7.382645 40 H 4.909279 7.322494 7.941113 3.581881 5.557731 41 H 6.564035 4.515821 2.594784 2.241725 3.684061 42 H 8.880981 4.509914 2.595691 5.985035 6.027202 43 H 7.355706 2.558905 4.512865 5.762480 5.393347 44 H 4.124485 2.311252 6.104770 3.362980 2.074409 45 H 3.460589 3.835988 6.737296 2.730094 2.041768 46 H 4.225119 4.648972 5.544243 2.590450 5.127827 47 H 3.521534 4.385088 6.631424 3.926339 5.936539 48 H 4.645026 3.482839 4.929889 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348822 0.000000 9 N 9.029072 11.077017 7.618973 0.000000 10 C 1.321310 1.358097 5.657644 9.762086 0.000000 11 C 2.204519 1.319944 5.597106 11.187968 2.084516 12 C 2.424593 3.593499 3.340501 9.959573 3.461156 13 C 3.273220 4.333057 2.940467 9.943083 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680773 15 C 5.696762 6.822401 3.159805 10.332147 6.695198 16 C 4.677203 6.377216 1.303263 8.881318 5.934404 17 C 5.943394 7.970655 2.304699 7.761209 7.263705 18 C 5.150921 7.275420 1.375945 6.857772 6.449180 19 C 8.095783 10.207895 6.473313 1.162879 8.917721 20 C 5.511319 7.742273 2.454619 5.390909 6.720176 21 C 6.393255 8.655125 3.724016 4.831616 7.565464 22 C 7.106696 9.356626 4.867432 3.508647 8.162110 23 C 7.044788 9.230718 5.076138 2.592529 7.992427 24 C 6.250214 8.375575 4.238422 3.511323 7.190621 25 C 5.433305 7.592205 2.857606 4.834383 6.514149 26 C 3.988635 4.244571 4.400542 11.270057 4.569792 27 C 4.324941 4.252571 5.167485 11.428360 4.621460 28 C 5.398128 4.793342 6.522823 12.739969 5.448413 29 C 6.099670 5.293827 7.193017 13.832570 6.152248 30 C 5.866554 5.283103 6.667068 13.710859 6.112847 31 C 4.880960 4.781065 5.333737 12.494646 5.373827 32 H 2.099694 2.149602 6.274282 9.437114 1.081367 33 H 3.231973 2.148492 6.090116 12.139924 3.144864 34 H 3.182515 4.908104 1.902350 8.094361 4.277824 35 H 5.081584 6.101703 3.318344 10.928126 6.122462 36 H 6.804453 8.862828 3.348067 7.720368 8.114265 37 H 6.752596 8.984409 4.064769 5.637614 7.959294 38 H 7.925827 10.163881 5.828668 3.486415 8.952636 39 H 6.529129 8.519947 4.881245 3.491907 7.336475 40 H 5.057340 7.087944 2.508651 5.651562 6.104439 41 H 4.100108 4.290290 4.914600 10.616401 4.393596 42 H 7.039241 6.003037 8.269765 14.831890 6.964416 43 H 6.670859 5.986899 7.427306 14.625821 6.902123 44 H 3.257206 3.977300 4.061075 10.898552 4.124785 45 H 2.509433 4.196489 2.737828 9.140745 3.748455 46 H 5.573920 6.819368 2.963689 9.587295 6.547153 47 H 6.605471 7.829786 3.475027 10.541236 7.670728 48 H 6.033844 6.809996 4.161065 11.277637 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547244 1.563284 0.000000 15 C 5.805030 3.914520 2.552397 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152579 4.730159 4.783381 3.914721 4.694299 18 C 6.595219 4.327884 4.230247 3.663205 4.348723 19 C 10.230327 8.882759 8.860127 8.893532 9.232965 20 C 7.284060 5.294497 5.230217 4.917839 5.467519 21 C 8.259717 6.318191 6.466223 6.131149 6.767435 22 C 9.124389 7.394786 7.527900 7.325644 7.875347 23 C 9.120607 7.595165 7.562612 7.517965 7.907186 24 C 8.244753 6.768514 6.539465 6.571778 6.834385 25 C 7.283684 5.577553 5.289785 5.211593 5.526859 26 C 3.187781 2.501882 1.520215 2.534915 3.003671 27 C 3.530556 3.554585 2.528350 3.632796 3.691468 28 C 4.168902 4.687580 3.803896 4.786315 4.704177 29 C 4.503646 5.044318 4.345678 5.136570 5.145630 30 C 4.233929 4.364592 3.844057 4.426540 4.674103 31 C 3.585346 3.091980 2.557175 3.118696 3.630328 32 H 3.128483 4.447563 5.156848 6.582595 7.538692 33 H 1.080761 2.852962 3.508403 4.808386 5.814941 34 H 4.295598 2.645906 1.921542 2.493251 3.074590 35 H 4.885646 2.750798 2.170792 1.093454 2.159325 36 H 8.073351 5.684225 5.842373 4.953421 5.699917 37 H 8.504939 6.461483 6.755484 6.299475 7.055877 38 H 9.958030 8.250107 8.488258 8.260482 8.862089 39 H 8.495994 7.238713 6.887855 7.048133 7.168489 40 H 6.745914 5.109797 4.582076 4.582226 4.738118 41 H 3.809766 3.794613 2.720034 3.876125 3.841092 42 H 5.328232 6.089083 5.429933 6.190920 6.118174 43 H 4.911565 5.047599 4.693958 5.099725 5.387775 44 H 2.743725 1.090946 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715214 3.508134 2.174146 1.093167 48 H 5.768580 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033515 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402340 26 C 3.850662 6.217953 5.720225 10.217203 6.712440 27 C 4.871201 7.219547 6.525795 10.442678 7.322250 28 C 6.131966 8.520191 7.885139 11.776858 8.707322 29 C 6.577225 8.976026 8.528788 12.829392 9.503760 30 C 5.863395 8.196860 7.934525 12.654992 9.048684 31 C 4.511672 6.824619 6.573917 11.416458 7.715003 32 H 6.717556 7.858981 6.955256 8.688545 7.011035 33 H 5.681829 7.573864 7.147674 11.152981 7.986324 34 H 2.438422 4.158147 3.134370 7.031791 3.726188 35 H 2.120690 4.269514 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611138 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024656 2.679262 4.596059 2.151553 41 H 4.892627 7.118909 6.249188 9.674091 6.856978 42 H 7.645510 10.047788 9.609155 13.845685 10.576906 43 H 6.507031 8.756783 8.636391 13.551736 9.826345 44 H 3.372595 5.092175 4.961936 9.806314 6.069305 45 H 2.548820 3.861796 3.477728 8.049271 4.410256 46 H 2.756492 4.803649 4.175088 8.525128 5.056954 47 H 2.704895 4.535581 4.423418 9.433459 5.598575 48 H 3.435119 5.728400 5.400113 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961580 7.862371 6.660555 27 C 8.639133 9.535589 9.288871 8.078745 7.007690 28 C 10.025496 10.920464 10.649297 9.418997 8.374426 29 C 10.786263 11.782324 11.638441 10.462431 9.334671 30 C 10.268270 11.367151 11.386866 10.303463 9.083359 31 C 8.911383 10.036439 10.117919 9.085112 7.830567 32 H 7.761421 8.185159 7.909285 7.165179 6.686158 33 H 8.994887 9.944509 9.993464 9.095093 8.052671 34 H 5.046317 5.933761 5.780070 4.672029 3.486325 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940124 4.261123 5.278182 5.287465 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190148 8.970356 8.591794 7.330640 6.363145 42 H 11.865151 12.848926 12.675956 11.480410 10.375946 43 H 10.999978 12.151721 12.254728 11.216856 9.963313 44 H 7.014832 8.169438 8.490473 7.730021 6.501679 45 H 5.329026 6.429454 6.741454 6.042606 4.859308 46 H 6.421432 7.399890 7.262382 6.094715 4.867643 47 H 6.813355 7.961423 8.092918 7.109056 5.797986 48 H 7.821819 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454287 6.250318 7.045518 7.114160 33 H 3.003864 3.439699 3.809148 3.825691 3.427343 34 H 3.193489 3.610490 4.997585 5.877846 5.633200 35 H 2.759085 4.045833 5.007392 5.058871 4.098647 36 H 7.272080 8.294959 9.591129 10.017107 9.193433 37 H 8.274170 9.081178 10.453936 11.100061 10.457239 38 H 9.982904 10.554110 11.939677 12.772536 12.313103 39 H 8.090879 8.121497 9.406834 10.543288 10.526767 40 H 5.850884 6.085925 7.431115 8.438505 8.276086 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959727 4.887287 4.937921 4.012285 45 H 3.452595 4.467016 5.684714 6.104647 5.407508 46 H 3.330279 3.687992 4.792463 5.498564 5.264549 47 H 4.011965 4.752239 5.686139 6.010543 5.442432 48 H 2.666320 3.208606 3.972332 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985636 4.160224 0.000000 34 H 4.430153 4.904156 4.871771 0.000000 35 H 2.818479 7.099683 4.746424 3.496033 0.000000 36 H 7.823069 8.658702 8.503199 5.196764 5.216679 37 H 9.077271 8.223421 9.177926 5.574816 6.812902 38 H 10.968050 8.931114 10.784769 6.955780 8.937267 39 H 9.386359 7.220427 9.367242 4.969290 8.062793 40 H 7.080897 6.347614 7.469313 2.716921 5.603334 41 H 3.370826 5.078889 4.003751 3.170883 4.529640 42 H 3.392104 7.810194 4.588067 6.932723 6.068790 43 H 2.137154 7.923256 3.976932 6.554193 4.568841 44 H 2.783453 5.160958 2.709673 3.634151 2.581678 45 H 4.090476 4.596335 3.803750 2.544766 3.047870 46 H 4.263418 7.280265 6.127759 2.638602 3.063296 47 H 4.439476 8.510896 6.752212 3.891694 2.521596 48 H 3.086876 7.768239 5.615352 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961625 2.480204 0.000000 41 H 8.194098 8.743710 10.009860 7.271396 5.399481 42 H 11.085383 12.184620 13.843447 11.519447 9.460380 43 H 9.704468 11.105270 13.066685 11.492360 9.196626 44 H 5.979356 7.016388 8.971317 8.255865 6.075078 45 H 4.761633 5.419015 7.242100 6.629211 4.570214 46 H 5.819866 6.867586 8.431892 6.314252 3.972007 47 H 5.435424 7.015244 8.902931 7.514373 5.115281 48 H 6.733472 8.114480 9.912036 8.024180 5.638490 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933770 4.492471 0.000000 45 H 4.541883 7.159917 6.058756 1.774487 0.000000 46 H 3.526079 6.463851 6.099975 4.760915 4.392314 47 H 4.919925 6.935400 6.024058 4.927448 4.838894 48 H 3.562830 5.198342 4.597863 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694996162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151226975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000005 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3124 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003203 -0.000002158 2 9 -0.000000308 -0.000001611 -0.000000798 3 9 0.000002472 0.000003095 0.000001568 4 8 0.000000806 0.000000781 0.000000582 5 7 -0.000002274 0.000000688 0.000001078 6 7 -0.000002374 0.000001450 0.000001610 7 7 -0.000002941 0.000002377 0.000002513 8 7 0.000000496 -0.000001063 -0.000000910 9 7 -0.000000288 0.000001710 0.000001199 10 6 -0.000002761 0.000002448 0.000002302 11 6 -0.000002222 0.000001294 0.000001461 12 6 -0.000001469 -0.000000355 0.000000042 13 6 0.000000294 -0.000000134 -0.000000099 14 6 0.000000869 -0.000001247 -0.000001154 15 6 0.000002530 -0.000001037 -0.000001405 16 6 0.000000207 -0.000001665 -0.000001309 17 6 -0.000000641 -0.000002896 -0.000001867 18 6 -0.000000176 -0.000001470 -0.000001032 19 6 -0.000000162 0.000000957 0.000000924 20 6 -0.000000181 -0.000000923 -0.000000536 21 6 -0.000001003 -0.000001395 -0.000000645 22 6 -0.000001123 -0.000000706 -0.000000278 23 6 -0.000000228 0.000000459 0.000000369 24 6 0.000000632 0.000000927 0.000000441 25 6 0.000000674 0.000000213 -0.000000025 26 6 0.000000466 0.000000450 0.000000089 27 6 0.000001549 0.000001529 0.000000590 28 6 0.000001791 0.000002005 0.000000814 29 6 0.000001438 0.000001221 0.000000532 30 6 0.000000837 0.000000011 -0.000000212 31 6 0.000000313 -0.000000335 -0.000000391 32 1 -0.000003199 0.000003139 0.000003008 33 1 -0.000002256 0.000000921 0.000001192 34 1 0.000000642 0.000000438 0.000000313 35 1 0.000000418 -0.000001947 -0.000001570 36 1 -0.000000904 -0.000003543 -0.000002272 37 1 -0.000001648 -0.000002287 -0.000001208 38 1 -0.000001682 -0.000001122 -0.000000364 39 1 0.000001268 0.000001811 0.000000963 40 1 0.000001288 0.000000655 0.000000070 41 1 0.000001703 0.000002123 0.000001073 42 1 0.000001779 0.000001566 0.000000697 43 1 0.000000457 -0.000000584 -0.000000483 44 1 -0.000001966 -0.000000997 -0.000000323 45 1 -0.000001848 -0.000000759 -0.000000030 46 1 0.000002973 -0.000000323 -0.000000961 47 1 0.000002996 -0.000001876 -0.000002073 48 1 0.000002927 -0.000000792 -0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000072 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= 2.32D-11 DEPred=-5.91D-12 R=-3.92D+00 Trust test=-3.92D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-6.37052270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.366606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996084 7.974795 6.693971 2 9 0 -2.038124 10.787587 2.824723 3 9 0 2.440936 9.512462 0.035160 4 8 0 1.047968 8.396769 4.481100 5 7 0 1.087950 11.138985 5.108307 6 7 0 2.083366 10.848634 5.971071 7 7 0 2.747615 12.428223 4.491601 8 7 0 -0.526357 7.362087 6.472249 9 7 0 3.815194 4.285620 11.925232 10 6 0 3.051663 11.648968 5.561528 11 6 0 1.503448 12.072347 4.231495 12 6 0 -0.148075 10.400036 5.135557 13 6 0 -0.088705 9.166191 4.191894 14 6 0 -1.387572 8.313195 4.362778 15 6 0 -1.368402 7.090120 3.438880 16 6 0 -1.515884 7.867165 5.790907 17 6 0 -2.201040 7.295010 8.054203 18 6 0 -0.886085 7.039122 7.760470 19 6 0 3.019299 4.756725 11.220321 20 6 0 0.115067 6.461040 8.663560 21 6 0 -0.087284 6.431110 10.051186 22 6 0 0.859975 5.870675 10.893296 23 6 0 2.038728 5.334192 10.354922 24 6 0 2.256672 5.368007 8.970771 25 6 0 1.300301 5.927608 8.137034 26 6 0 0.048405 9.649376 2.757047 27 6 0 1.189587 9.340262 2.017445 28 6 0 1.330591 9.824671 0.724671 29 6 0 0.366465 10.621250 0.122430 30 6 0 -0.777359 10.936647 0.850037 31 6 0 -0.915589 10.450052 2.140773 32 1 0 4.011465 11.675328 6.058961 33 1 0 0.873591 12.455467 3.441214 34 1 0 0.878919 7.970454 5.343521 35 1 0 -2.246651 8.942987 4.115820 36 1 0 -2.738719 7.101019 8.971620 37 1 0 -0.983927 6.867210 10.480748 38 1 0 0.701013 5.852545 11.966629 39 1 0 3.171267 4.953737 8.558871 40 1 0 1.460928 5.950262 7.064516 41 1 0 1.965239 8.729723 2.462903 42 1 0 0.512643 10.983702 -0.889366 43 1 0 -1.563618 11.555348 0.430273 44 1 0 -0.969558 11.061135 4.855773 45 1 0 -0.295169 10.072933 6.166293 46 1 0 -0.483392 6.483234 3.642200 47 1 0 -2.259514 6.476106 3.593537 48 1 0 -1.340544 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878583 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240704 4.790774 0.000000 5 N 5.404236 3.887233 5.496633 2.813314 0.000000 6 N 5.880676 5.185549 6.094937 3.050197 1.348895 7 N 7.594310 5.326675 5.334377 4.375104 2.190194 8 N 2.554237 5.227231 7.407095 2.741120 4.327965 9 N 9.347171 12.623636 13.060715 8.942828 10.043751 10 C 7.166396 5.842775 5.956373 3.969750 2.078860 11 C 6.565023 4.021486 5.004111 3.712094 1.346330 12 C 4.052359 3.010388 5.788334 2.423203 1.440328 13 C 4.016550 2.880681 4.878261 1.402739 2.473105 14 C 2.852418 2.985205 5.901186 2.439844 3.830028 15 C 3.745347 3.807490 5.653681 2.938095 5.021351 16 C 1.737269 4.195217 7.175797 2.927356 4.236827 17 C 1.715935 6.290636 9.527333 4.953482 5.854221 18 C 2.542637 6.303951 8.767377 4.042034 5.266846 19 C 8.187103 11.508036 12.167964 7.909055 9.045444 20 C 3.981205 7.579398 9.442994 4.702161 5.955627 21 C 4.702655 8.660626 10.779954 6.014854 6.926565 22 C 6.077075 9.883162 11.561192 6.894399 7.827717 23 C 6.762003 10.152051 11.140790 6.697967 7.882041 24 C 6.290518 9.251543 9.851681 5.549010 7.041927 25 C 4.973161 7.936317 8.932669 4.418854 6.031312 26 C 5.250954 2.377753 3.626516 2.353829 2.971198 27 C 6.422947 3.628301 2.350528 2.641938 3.577592 28 C 7.600968 4.084810 1.343788 4.028591 4.582855 29 C 7.841914 3.621063 2.353818 4.940725 5.064342 30 C 6.917144 2.347580 3.612445 4.792434 4.653298 31 C 5.584530 1.357130 4.071725 3.680850 3.646239 32 H 7.950027 6.917074 6.590199 4.692644 3.120632 33 H 6.755090 3.411741 4.766451 4.193424 2.135012 34 H 4.103582 4.773859 5.744248 0.976776 3.184119 35 H 2.854104 2.261187 6.240959 3.359509 4.114244 36 H 2.453039 7.201802 10.606800 6.015208 6.773016 37 H 4.428905 8.665761 11.306518 6.516435 7.169648 38 H 6.780368 10.743927 12.600884 7.913696 8.667915 39 H 7.116239 9.698042 9.693761 5.743786 7.382675 40 H 4.909277 7.322495 7.941129 3.581894 5.557761 41 H 6.564037 4.515820 2.594784 2.241732 3.684066 42 H 8.880974 4.509914 2.595691 5.985040 6.027203 43 H 7.355694 2.558906 4.512865 5.762482 5.393345 44 H 4.124473 2.311240 6.104766 3.362980 2.074409 45 H 3.460574 3.835977 6.737299 2.730095 2.041769 46 H 4.225126 4.648970 5.544246 2.590451 5.127827 47 H 3.521547 4.385084 6.631421 3.926341 5.936538 48 H 4.645034 3.482839 4.929883 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383816 6.348826 0.000000 9 N 9.029087 11.077030 7.618972 0.000000 10 C 1.321310 1.358097 5.657648 9.762100 0.000000 11 C 2.204519 1.319944 5.597110 11.187979 2.084516 12 C 2.424593 3.593499 3.340506 9.959582 3.461156 13 C 3.273221 4.333058 2.940467 9.943084 4.231074 14 C 4.589386 5.835222 2.469041 10.024013 5.680773 15 C 5.696764 6.822401 3.159800 10.332137 6.695200 16 C 4.677201 6.377215 1.303263 8.881318 5.934402 17 C 5.943384 7.970646 2.304699 7.761209 7.263695 18 C 5.150919 7.275417 1.375945 6.857772 6.449177 19 C 8.095798 10.207907 6.473312 1.162879 8.917735 20 C 5.511322 7.742275 2.454619 5.390909 6.720178 21 C 6.393244 8.655114 3.724015 4.831616 7.565452 22 C 7.106691 9.356619 4.867431 3.508648 8.162102 23 C 7.044800 9.230728 5.076137 2.592529 7.992438 24 C 6.250241 8.375599 4.238422 3.511323 7.190649 25 C 5.433330 7.592226 2.857607 4.834383 6.514173 26 C 3.988639 4.244574 4.400542 11.270058 4.569797 27 C 4.324950 4.252576 5.167487 11.428362 4.621469 28 C 5.398137 4.793349 6.522824 12.739973 5.448424 29 C 6.099677 5.293834 7.193016 13.832573 6.152258 30 C 5.866557 5.283108 6.667065 13.710859 6.112852 31 C 4.880961 4.781068 5.333734 12.494645 5.373830 32 H 2.099694 2.149602 6.274287 9.437131 1.081367 33 H 3.231972 2.148492 6.090119 12.139934 3.144864 34 H 3.182520 4.908106 1.902351 8.094357 4.277828 35 H 5.081584 6.101703 3.318345 10.928126 6.122462 36 H 6.804440 8.862817 3.348067 7.720367 8.114252 37 H 6.752570 8.984384 4.064767 5.637615 7.959267 38 H 7.925813 10.163866 5.828667 3.486415 8.952620 39 H 6.529169 8.519983 4.881246 3.491906 7.336518 40 H 5.057380 7.087978 2.508652 5.651563 6.104478 41 H 4.100120 4.290294 4.914604 10.616405 4.393607 42 H 7.039248 6.003044 8.269763 14.831893 6.964426 43 H 6.670860 5.986904 7.427302 14.625820 6.902127 44 H 3.257205 3.977301 4.061080 10.898564 4.124785 45 H 2.509432 4.196489 2.737835 9.140758 3.748455 46 H 5.573922 6.819369 2.963682 9.587282 6.547156 47 H 6.605473 7.829786 3.475022 10.541226 7.670729 48 H 6.033845 6.809995 4.161060 11.277626 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152571 4.730153 4.783378 3.914721 4.694302 18 C 6.595218 4.327884 4.230245 3.663204 4.348721 19 C 10.230338 8.882768 8.860127 8.893530 9.232956 20 C 7.284063 5.294501 5.230216 4.917838 5.467514 21 C 8.259709 6.318187 6.466217 6.131147 6.767433 22 C 9.124384 7.394785 7.527895 7.325642 7.875343 23 C 9.120615 7.595174 7.562612 7.517964 7.907178 24 C 8.244772 6.768530 6.539470 6.571777 6.834374 25 C 7.283702 5.577568 5.289790 5.211592 5.526849 26 C 3.187780 2.501880 1.520215 2.534913 3.003669 27 C 3.530555 3.554586 2.528352 3.632796 3.691466 28 C 4.168902 4.687580 3.803897 4.786314 4.704175 29 C 4.503646 5.044316 4.345677 5.136566 5.145627 30 C 4.233929 4.364588 3.844056 4.426535 4.674100 31 C 3.585345 3.091975 2.557173 3.118691 3.630326 32 H 3.128483 4.447563 5.156850 6.582596 7.538695 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295599 2.645910 1.921543 2.493253 3.074589 35 H 4.885645 2.750796 2.170792 1.093455 2.159325 36 H 8.073343 5.684218 5.842370 4.953422 5.699921 37 H 8.504919 6.461469 6.755473 6.299472 7.055878 38 H 9.958019 8.250102 8.488251 8.260480 8.862086 39 H 8.496024 7.238735 6.887864 7.048132 7.168475 40 H 6.745943 5.109820 4.582086 4.582225 4.738103 41 H 3.809764 3.794616 2.720036 3.876127 3.841092 42 H 5.328232 6.089080 5.429933 6.190916 6.118171 43 H 4.911565 5.047593 4.693957 5.099720 5.387771 44 H 2.743726 1.090947 2.192590 2.822933 4.235047 45 H 3.313023 1.091353 2.182443 2.746395 4.181840 46 H 5.960956 4.205223 2.766984 2.164609 1.092196 47 H 6.773831 4.715212 3.508133 2.174146 1.093167 48 H 5.768577 4.234726 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217950 5.720223 10.217204 6.712439 27 C 4.871202 7.219547 6.525795 10.442681 7.322251 28 C 6.131966 8.520190 7.885139 11.776862 8.707323 29 C 6.577222 8.976022 8.528785 12.829394 9.503760 30 C 5.863389 8.196852 7.934520 12.654993 9.048681 31 C 4.511667 6.824612 6.573912 11.416457 7.715000 32 H 6.717555 7.858969 6.955252 8.688561 7.011038 33 H 5.681828 7.573859 7.147673 11.152990 7.986327 34 H 2.438423 4.158144 3.134368 7.031788 3.726185 35 H 2.120691 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118912 6.249192 9.674095 6.856982 42 H 7.645506 10.047783 9.609153 13.845688 10.576906 43 H 6.507024 8.756774 8.636384 13.551735 9.826340 44 H 3.372594 5.092170 4.961937 9.806326 6.069310 45 H 2.548818 3.861788 3.477728 8.049283 4.410262 46 H 2.756492 4.803651 4.175084 8.525116 5.056947 47 H 2.704896 4.535588 4.423418 9.433449 5.598571 48 H 3.435119 5.728403 5.400112 10.195723 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961580 7.862375 6.660560 27 C 8.639130 9.535586 9.288873 8.078752 7.007698 28 C 10.025493 10.920462 10.649300 9.419005 8.374434 29 C 10.786257 11.782320 11.638442 10.462437 9.334677 30 C 10.268262 11.367145 11.386865 10.303467 9.083362 31 C 8.911375 10.036432 10.117918 9.085114 7.830569 32 H 7.761406 8.185150 7.909297 7.165210 6.686185 33 H 8.994881 9.944506 9.993471 9.095109 8.052685 34 H 5.046309 5.933753 5.780067 4.672031 3.486329 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940127 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190147 8.970356 8.591798 7.330649 6.363155 42 H 11.865145 12.848922 12.675958 11.480417 10.375952 43 H 10.999969 12.151714 12.254726 11.216858 9.963314 44 H 7.014830 8.169440 8.490483 7.730037 6.501694 45 H 5.329023 6.429455 6.741465 6.042626 4.859327 46 H 6.421427 7.399882 7.262371 6.094699 4.867629 47 H 6.813357 7.961421 8.092909 7.109041 5.797973 48 H 7.821817 8.914312 8.894375 7.769379 6.492914 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541928 5.454299 6.250333 7.045530 7.114167 33 H 3.003859 3.439691 3.809139 3.825683 3.427339 34 H 3.193491 3.610495 4.997590 5.877850 5.633202 35 H 2.759082 4.045830 5.007387 5.058864 4.098639 36 H 7.272077 8.294959 9.591128 10.017102 9.193426 37 H 8.274160 9.081170 10.453928 11.100050 10.457226 38 H 9.982897 10.554105 11.939672 12.772529 12.313094 39 H 8.090887 8.121509 9.406847 10.543299 10.526774 40 H 5.850893 6.085939 7.431128 8.438515 8.276093 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959725 4.887283 4.937914 4.012276 45 H 3.452594 4.467018 5.684715 6.104645 5.407503 46 H 3.330279 3.687994 4.792465 5.498565 5.264550 47 H 4.011963 4.752237 5.686136 6.010538 5.442426 48 H 2.666318 3.208601 3.972327 4.292069 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985633 4.160225 0.000000 34 H 4.430154 4.904160 4.871771 0.000000 35 H 2.818472 7.099683 4.746422 3.496035 0.000000 36 H 7.823061 8.658687 8.503192 5.196760 5.216681 37 H 9.077258 8.223390 9.177910 5.574804 6.812901 38 H 10.968041 8.931094 10.784761 6.955770 8.937267 39 H 9.386365 7.220476 9.367266 4.969297 8.062794 40 H 7.080903 6.347657 7.469335 2.716934 5.603334 41 H 3.370826 5.078903 4.003742 3.170890 4.529639 42 H 3.392104 7.810208 4.588060 6.932727 6.068781 43 H 2.137154 7.923261 3.976929 6.554194 4.568831 44 H 2.783444 5.160958 2.709675 3.634154 2.581676 45 H 4.090471 4.596334 3.803751 2.544771 3.047868 46 H 4.263417 7.280269 6.127754 2.638600 3.063296 47 H 4.439471 8.510899 6.752208 3.891694 2.521596 48 H 3.086874 7.768241 5.615346 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326248 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194100 8.743704 10.009856 7.271410 5.399497 42 H 11.085378 12.184610 13.843441 11.519459 9.460391 43 H 9.704458 11.105256 13.066675 11.492366 9.196632 44 H 5.979351 7.016378 8.971314 8.255887 6.075099 45 H 4.761624 5.419001 7.242096 6.629236 4.570240 46 H 5.819869 6.867584 8.431886 6.314233 3.971988 47 H 5.435432 7.015251 8.902932 7.514354 5.115261 48 H 6.733477 8.114480 9.912032 8.024166 5.638476 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933763 4.492461 0.000000 45 H 4.541888 7.159915 6.058749 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760914 4.392313 47 H 4.919925 6.935394 6.024052 4.927445 4.838893 48 H 3.562826 5.198337 4.597861 4.426217 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696628643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152859206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000006 0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3086. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2849 1477. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3086. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3027 2456. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000425 -0.000003282 -0.000002254 2 9 -0.000000450 -0.000001414 -0.000001182 3 9 0.000002561 0.000003084 0.000001507 4 8 0.000000646 0.000000948 0.000000203 5 7 -0.000001941 0.000000794 0.000001043 6 7 -0.000002417 0.000001440 0.000001611 7 7 -0.000002766 0.000002347 0.000002254 8 7 0.000000274 -0.000000906 -0.000000681 9 7 -0.000000261 0.000001595 0.000001244 10 6 -0.000002921 0.000002358 0.000002502 11 6 -0.000002600 0.000001339 0.000001595 12 6 -0.000001460 -0.000000350 0.000000208 13 6 0.000000120 -0.000000038 -0.000000121 14 6 0.000000874 -0.000001337 -0.000001082 15 6 0.000002548 -0.000001109 -0.000001368 16 6 0.000000618 -0.000001811 -0.000001285 17 6 -0.000000402 -0.000002780 -0.000001845 18 6 -0.000000042 -0.000001746 -0.000001187 19 6 -0.000000171 0.000001155 0.000000888 20 6 -0.000000156 -0.000000897 -0.000000667 21 6 -0.000001026 -0.000001407 -0.000000853 22 6 -0.000001065 -0.000000733 -0.000000214 23 6 -0.000000257 0.000000405 0.000000296 24 6 0.000000606 0.000000929 0.000000409 25 6 0.000000568 0.000000331 0.000000061 26 6 0.000000939 0.000000236 0.000000076 27 6 0.000001309 0.000001534 0.000000844 28 6 0.000001771 0.000001916 0.000001011 29 6 0.000001500 0.000001216 0.000000472 30 6 0.000000650 0.000000065 -0.000000104 31 6 0.000000406 -0.000000385 -0.000000345 32 1 -0.000003163 0.000003141 0.000003003 33 1 -0.000002224 0.000000948 0.000001241 34 1 0.000000472 0.000000590 0.000000116 35 1 0.000000523 -0.000002058 -0.000001458 36 1 -0.000000961 -0.000003499 -0.000002208 37 1 -0.000001672 -0.000002317 -0.000001178 38 1 -0.000001689 -0.000001146 -0.000000347 39 1 0.000001241 0.000001836 0.000000987 40 1 0.000001292 0.000000625 0.000000197 41 1 0.000001686 0.000002115 0.000001066 42 1 0.000001778 0.000001594 0.000000637 43 1 0.000000439 -0.000000547 -0.000000529 44 1 -0.000001780 -0.000001062 -0.000000161 45 1 -0.000001791 -0.000000675 -0.000000066 46 1 0.000002933 -0.000000319 -0.000000976 47 1 0.000002983 -0.000001909 -0.000002088 48 1 0.000002904 -0.000000814 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000084 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= -4.59D-11 DEPred=-7.37D-12 R= 6.23D+00 Trust test= 6.23D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-8.56868905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82644635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 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=-8.785463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974780 6.693969 2 9 0 -2.038126 10.787596 2.824717 3 9 0 2.440938 9.512458 0.035165 4 8 0 1.047962 8.396765 4.481094 5 7 0 1.087955 11.138979 5.108308 6 7 0 2.083374 10.848620 5.971065 7 7 0 2.747621 12.428213 4.491597 8 7 0 -0.526358 7.362090 6.472251 9 7 0 3.815201 4.285637 11.925237 10 6 0 3.051672 11.648952 5.561519 11 6 0 1.503451 12.072345 4.231498 12 6 0 -0.148072 10.400034 5.135560 13 6 0 -0.088710 9.166191 4.191893 14 6 0 -1.387578 8.313197 4.362780 15 6 0 -1.368414 7.090124 3.438879 16 6 0 -1.515887 7.867164 5.790908 17 6 0 -2.201043 7.294998 8.054200 18 6 0 -0.886087 7.039117 7.760470 19 6 0 3.019305 4.756741 11.220325 20 6 0 0.115067 6.461041 8.663560 21 6 0 -0.087292 6.431097 10.051185 22 6 0 0.859970 5.870666 10.893296 23 6 0 2.038732 5.334202 10.354925 24 6 0 2.256683 5.368030 8.970775 25 6 0 1.300310 5.927627 8.137037 26 6 0 0.048401 9.649377 2.757046 27 6 0 1.189584 9.340261 2.017446 28 6 0 1.330592 9.824670 0.724673 29 6 0 0.366470 10.621252 0.122431 30 6 0 -0.777355 10.936653 0.850036 31 6 0 -0.915589 10.450057 2.140771 32 1 0 4.011478 11.675306 6.058946 33 1 0 0.873591 12.455471 3.441223 34 1 0 0.878914 7.970452 5.343516 35 1 0 -2.246656 8.942991 4.115826 36 1 0 -2.738723 7.101003 8.971616 37 1 0 -0.983942 6.867181 10.480745 38 1 0 0.701001 5.852526 11.966628 39 1 0 3.171285 4.953773 8.558876 40 1 0 1.460943 5.950290 7.064520 41 1 0 1.965232 8.729719 2.462906 42 1 0 0.512651 10.983704 -0.889365 43 1 0 -1.563610 11.555355 0.430270 44 1 0 -0.969554 11.061136 4.855782 45 1 0 -0.295163 10.072929 6.166296 46 1 0 -0.483404 6.483235 3.642194 47 1 0 -2.259526 6.476111 3.593539 48 1 0 -1.340560 7.402899 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878601 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240707 4.790766 0.000000 5 N 5.404249 3.887241 5.496628 2.813314 0.000000 6 N 5.880689 5.185556 6.094924 3.050195 1.348895 7 N 7.594322 5.326677 5.334367 4.375103 2.190194 8 N 2.554237 5.227240 7.407091 2.741120 4.327960 9 N 9.347172 12.623643 13.060707 8.942832 10.043738 10 C 7.166409 5.842779 5.956358 3.969748 2.078860 11 C 6.565034 4.021489 5.004110 3.712096 1.346330 12 C 4.052370 3.010399 5.788333 2.423202 1.440328 13 C 4.016554 2.880685 4.878259 1.402739 2.473105 14 C 2.852417 2.985214 5.901187 2.439843 3.830029 15 C 3.745339 3.807494 5.653683 2.938093 5.021352 16 C 1.737269 4.195229 7.175795 2.927355 4.236828 17 C 1.715935 6.290650 9.527332 4.953485 5.854228 18 C 2.542637 6.303962 8.767374 4.042036 5.266846 19 C 8.187103 11.508043 12.167956 7.909058 9.045432 20 C 3.981206 7.579407 9.442989 4.702164 5.955623 21 C 4.702655 8.660639 10.779953 6.014862 6.926571 22 C 6.077075 9.883173 11.561190 6.894407 7.827719 23 C 6.762003 10.152059 11.140782 6.697970 7.882030 24 C 6.290519 9.251547 9.851669 5.549008 7.041906 25 C 4.973162 7.936321 8.932658 4.418851 6.031293 26 C 5.250959 2.377754 3.626516 2.353826 2.971198 27 C 6.422949 3.628302 2.350528 2.641931 3.577589 28 C 7.600971 4.084809 1.343788 4.028584 4.582852 29 C 7.841922 3.621063 2.353818 4.940720 5.064341 30 C 6.917155 2.347579 3.612445 4.792431 4.653300 31 C 5.584541 1.357130 4.071725 3.680849 3.646242 32 H 7.950041 6.917078 6.590178 4.692641 3.120632 33 H 6.755100 3.411742 4.766460 4.193427 2.135012 34 H 4.103584 4.773863 5.744240 0.976776 3.184115 35 H 2.854103 2.261198 6.240964 3.359508 4.114246 36 H 2.453039 7.201817 10.606798 6.015212 6.773025 37 H 4.428904 8.665779 11.306522 6.516447 7.169665 38 H 6.780367 10.743941 12.600884 7.913706 8.667922 39 H 7.116240 9.698042 9.693744 5.743779 7.382646 40 H 4.909279 7.322496 7.941113 3.581883 5.557732 41 H 6.564034 4.515821 2.594784 2.241724 3.684061 42 H 8.880982 4.509914 2.595691 5.985034 6.027202 43 H 7.355708 2.558905 4.512865 5.762480 5.393348 44 H 4.124485 2.311255 6.104770 3.362980 2.074409 45 H 3.460589 3.835990 6.737295 2.730094 2.041768 46 H 4.225119 4.648973 5.544242 2.590450 5.127827 47 H 3.521534 4.385089 6.631425 3.926339 5.936539 48 H 4.645026 3.482839 4.929890 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383809 6.348821 0.000000 9 N 9.029071 11.077015 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762084 0.000000 11 C 2.204519 1.319944 5.597106 11.187967 2.084516 12 C 2.424593 3.593499 3.340501 9.959573 3.461156 13 C 3.273220 4.333057 2.940467 9.943084 4.231073 14 C 4.589385 5.835222 2.469042 10.024016 5.680773 15 C 5.696763 6.822401 3.159805 10.332148 6.695198 16 C 4.677202 6.377216 1.303263 8.881318 5.934403 17 C 5.943393 7.970654 2.304699 7.761209 7.263704 18 C 5.150920 7.275419 1.375945 6.857772 6.449179 19 C 8.095782 10.207893 6.473313 1.162879 8.917719 20 C 5.511317 7.742272 2.454619 5.390909 6.720174 21 C 6.393252 8.655123 3.724016 4.831616 7.565461 22 C 7.106694 9.356623 4.867431 3.508648 8.162107 23 C 7.044787 9.230717 5.076138 2.592529 7.992425 24 C 6.250214 8.375575 4.238422 3.511323 7.190621 25 C 5.433305 7.592204 2.857607 4.834383 6.514148 26 C 3.988636 4.244571 4.400543 11.270058 4.569793 27 C 4.324940 4.252570 5.167484 11.428359 4.621459 28 C 5.398127 4.793341 6.522822 12.739968 5.448412 29 C 6.099670 5.293827 7.193017 13.832570 6.152248 30 C 5.866555 5.283103 6.667068 13.710859 6.112847 31 C 4.880961 4.781066 5.333738 12.494647 5.373828 32 H 2.099694 2.149602 6.274281 9.437112 1.081367 33 H 3.231973 2.148492 6.090116 12.139923 3.144864 34 H 3.182514 4.908103 1.902350 8.094361 4.277823 35 H 5.081584 6.101704 3.318344 10.928126 6.122462 36 H 6.804452 8.862827 3.348067 7.720368 8.114264 37 H 6.752592 8.984405 4.064769 5.637615 7.959290 38 H 7.925824 10.163877 5.828668 3.486416 8.952632 39 H 6.529130 8.519948 4.881246 3.491907 7.336476 40 H 5.057342 7.087945 2.508651 5.651563 6.104440 41 H 4.100107 4.290289 4.914598 10.616400 4.393595 42 H 7.039241 6.003036 8.269765 14.831889 6.964416 43 H 6.670860 5.986900 7.427307 14.625822 6.902124 44 H 3.257206 3.977300 4.061076 10.898552 4.124785 45 H 2.509433 4.196489 2.737828 9.140745 3.748455 46 H 5.573919 6.819367 2.963689 9.587296 6.547153 47 H 6.605471 7.829786 3.475027 10.541237 7.670728 48 H 6.033844 6.809996 4.161065 11.277638 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805030 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952259 2.506223 1.501652 2.481447 17 C 7.152578 4.730159 4.783381 3.914721 4.694299 18 C 6.595219 4.327884 4.230247 3.663205 4.348723 19 C 10.230326 8.882759 8.860127 8.893532 9.232966 20 C 7.284059 5.294497 5.230217 4.917839 5.467519 21 C 8.259715 6.318190 6.466223 6.131149 6.767435 22 C 9.124386 7.394785 7.527899 7.325644 7.875348 23 C 9.120605 7.595165 7.562612 7.517966 7.907186 24 C 8.244753 6.768515 6.539466 6.571778 6.834385 25 C 7.283684 5.577553 5.289786 5.211593 5.526859 26 C 3.187781 2.501882 1.520215 2.534915 3.003671 27 C 3.530555 3.554585 2.528350 3.632796 3.691468 28 C 4.168901 4.687580 3.803896 4.786316 4.704178 29 C 4.503646 5.044319 4.345678 5.136571 5.145631 30 C 4.233930 4.364593 3.844058 4.426541 4.674103 31 C 3.585346 3.091981 2.557175 3.118697 3.630329 32 H 3.128483 4.447563 5.156848 6.582595 7.538692 33 H 1.080761 2.852962 3.508403 4.808387 5.814941 34 H 4.295597 2.645906 1.921542 2.493251 3.074590 35 H 4.885646 2.750798 2.170792 1.093454 2.159325 36 H 8.073351 5.684224 5.842373 4.953421 5.699917 37 H 8.504936 6.461481 6.755483 6.299475 7.055877 38 H 9.958027 8.250106 8.488257 8.260482 8.862089 39 H 8.495995 7.238714 6.887857 7.048133 7.168489 40 H 6.745916 5.109799 4.582077 4.582227 4.738118 41 H 3.809764 3.794613 2.720034 3.876125 3.841092 42 H 5.328232 6.089084 5.429933 6.190921 6.118175 43 H 4.911566 5.047600 4.693959 5.099727 5.387775 44 H 2.743725 1.090946 2.192590 2.822936 4.235050 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715214 3.508134 2.174146 1.093167 48 H 5.768580 4.234729 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033515 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402340 26 C 3.850662 6.217953 5.720225 10.217203 6.712440 27 C 4.871201 7.219546 6.525794 10.442677 7.322249 28 C 6.131966 8.520191 7.885138 11.776857 8.707321 29 C 6.577226 8.976027 8.528788 12.829391 9.503760 30 C 5.863396 8.196861 7.934526 12.654993 9.048684 31 C 4.511673 6.824620 6.573918 11.416459 7.715004 32 H 6.717555 7.858979 6.955254 8.688543 7.011033 33 H 5.681830 7.573864 7.147674 11.152980 7.986323 34 H 2.438421 4.158147 3.134370 7.031792 3.726188 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611138 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024656 2.679262 4.596059 2.151553 41 H 4.892626 7.118908 6.249187 9.674089 6.856977 42 H 7.645510 10.047788 9.609155 13.845684 10.576906 43 H 6.507033 8.756785 8.636392 13.551736 9.826346 44 H 3.372596 5.092175 4.961936 9.806314 6.069305 45 H 2.548820 3.861795 3.477728 8.049271 4.410255 46 H 2.756492 4.803649 4.175088 8.525129 5.056954 47 H 2.704895 4.535581 4.423418 9.433460 5.598575 48 H 3.435119 5.728400 5.400114 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007544 8.961580 7.862371 6.660556 27 C 8.639131 9.535587 9.288870 8.078744 7.007690 28 C 10.025495 10.920463 10.649296 9.418996 8.374425 29 C 10.786262 11.782323 11.638440 10.462431 9.334671 30 C 10.268270 11.367151 11.386866 10.303464 9.083359 31 C 8.911384 10.036439 10.117920 9.085113 7.830568 32 H 7.761418 8.185155 7.909282 7.165178 6.686158 33 H 8.994886 9.944507 9.993463 9.095093 8.052671 34 H 5.046317 5.933760 5.780070 4.672030 3.486326 35 H 6.797127 8.063770 8.385360 7.525354 6.151709 36 H 2.940124 4.261123 5.278182 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190146 8.970354 8.591792 7.330639 6.363144 42 H 11.865150 12.848925 12.675955 11.480410 10.375946 43 H 10.999979 12.151721 12.254729 11.216857 9.963314 44 H 7.014831 8.169437 8.490473 7.730022 6.501679 45 H 5.329025 6.429453 6.741454 6.042607 4.859309 46 H 6.421432 7.399890 7.262383 6.094715 4.867643 47 H 6.813356 7.961424 8.092918 7.109055 5.797986 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454287 6.250317 7.045518 7.114161 33 H 3.003864 3.439699 3.809148 3.825691 3.427344 34 H 3.193488 3.610489 4.997584 5.877846 5.633200 35 H 2.759086 4.045833 5.007393 5.058873 4.098649 36 H 7.272080 8.294959 9.591129 10.017108 9.193435 37 H 8.274169 9.081176 10.453935 11.100060 10.457239 38 H 9.982903 10.554109 11.939675 12.772535 12.313103 39 H 8.090880 8.121497 9.406834 10.543288 10.526767 40 H 5.850885 6.085926 7.431115 8.438505 8.276087 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959727 4.887288 4.937922 4.012287 45 H 3.452595 4.467015 5.684714 6.104647 5.407509 46 H 3.330279 3.687992 4.792462 5.498563 5.264549 47 H 4.011966 4.752239 5.686140 6.010544 5.442433 48 H 2.666321 3.208607 3.972333 4.292074 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430153 4.904155 4.871770 0.000000 35 H 2.818481 7.099683 4.746425 3.496032 0.000000 36 H 7.823070 8.658701 8.503198 5.196763 5.216679 37 H 9.077271 8.223417 9.177924 5.574815 6.812901 38 H 10.968050 8.931109 10.784767 6.955780 8.937267 39 H 9.386360 7.220427 9.367243 4.969291 8.062793 40 H 7.080898 6.347615 7.469314 2.716923 5.603334 41 H 3.370826 5.078888 4.003750 3.170881 4.529640 42 H 3.392104 7.810194 4.588068 6.932722 6.068791 43 H 2.137154 7.923256 3.976933 6.554193 4.568843 44 H 2.783454 5.160957 2.709673 3.634150 2.581679 45 H 4.090477 4.596334 3.803750 2.544766 3.047870 46 H 4.263418 7.280264 6.127758 2.638602 3.063296 47 H 4.439476 8.510896 6.752212 3.891694 2.521596 48 H 3.086876 7.768239 5.615352 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194097 8.743708 10.009857 7.271395 5.399480 42 H 11.085384 12.184619 13.843446 11.519447 9.460381 43 H 9.704470 11.105271 13.066686 11.492361 9.196628 44 H 5.979356 7.016386 8.971315 8.255867 6.075080 45 H 4.761633 5.419013 7.242098 6.629212 4.570215 46 H 5.819867 6.867586 8.431893 6.314252 3.972007 47 H 5.435424 7.015245 8.902932 7.514373 5.115280 48 H 6.733472 8.114480 9.912036 8.024181 5.638490 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933771 4.492473 0.000000 45 H 4.541882 7.159918 6.058757 1.774487 0.000000 46 H 3.526078 6.463851 6.099975 4.760916 4.392314 47 H 4.919925 6.935401 6.024059 4.927448 4.838894 48 H 3.562831 5.198342 4.597863 4.426221 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694619054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150849896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000008 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2264 195. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000173 -0.000003176 -0.000002147 2 9 -0.000000308 -0.000001639 -0.000000712 3 9 0.000002462 0.000003099 0.000001570 4 8 0.000000799 0.000000731 0.000000703 5 7 -0.000002244 0.000000712 0.000001087 6 7 -0.000002383 0.000001461 0.000001599 7 7 -0.000002982 0.000002418 0.000002518 8 7 0.000000473 -0.000001071 -0.000000924 9 7 -0.000000269 0.000001710 0.000001214 10 6 -0.000002774 0.000002406 0.000002306 11 6 -0.000002201 0.000001260 0.000001446 12 6 -0.000001464 -0.000000369 0.000000026 13 6 0.000000311 -0.000000169 -0.000000167 14 6 0.000000868 -0.000001209 -0.000001175 15 6 0.000002528 -0.000001009 -0.000001408 16 6 0.000000224 -0.000001659 -0.000001316 17 6 -0.000000647 -0.000002919 -0.000001862 18 6 -0.000000159 -0.000001440 -0.000001034 19 6 -0.000000363 0.000001055 0.000000753 20 6 -0.000000175 -0.000000935 -0.000000530 21 6 -0.000000981 -0.000001397 -0.000000630 22 6 -0.000000984 -0.000000777 -0.000000317 23 6 -0.000000177 0.000000436 0.000000396 24 6 0.000000621 0.000000919 0.000000602 25 6 0.000000693 0.000000190 -0.000000003 26 6 0.000000402 0.000000481 0.000000078 27 6 0.000001525 0.000001547 0.000000588 28 6 0.000001837 0.000001979 0.000000822 29 6 0.000001457 0.000001230 0.000000492 30 6 0.000000807 0.000000032 -0.000000217 31 6 0.000000393 -0.000000402 -0.000000352 32 1 -0.000003195 0.000003145 0.000003010 33 1 -0.000002248 0.000000915 0.000001192 34 1 0.000000686 0.000000423 0.000000318 35 1 0.000000405 -0.000001932 -0.000001587 36 1 -0.000000901 -0.000003547 -0.000002273 37 1 -0.000001654 -0.000002275 -0.000001207 38 1 -0.000001686 -0.000001111 -0.000000391 39 1 0.000001233 0.000001823 0.000000965 40 1 0.000001285 0.000000657 0.000000064 41 1 0.000001690 0.000002140 0.000001055 42 1 0.000001779 0.000001570 0.000000686 43 1 0.000000443 -0.000000576 -0.000000489 44 1 -0.000002003 -0.000000979 -0.000000348 45 1 -0.000001857 -0.000000756 -0.000000038 46 1 0.000002972 -0.000000322 -0.000000963 47 1 0.000003005 -0.000001870 -0.000002075 48 1 0.000002930 -0.000000799 -0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000735 RMS 0.000000100 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= 4.82D-11 DEPred=-8.79D-12 R=-5.49D+00 Trust test=-5.49D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.26809960D-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= 2.82644629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90090 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 -0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 -0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 3.13451 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0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.469979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974801 6.693973 2 9 0 -2.038125 10.787583 2.824722 3 9 0 2.440938 9.512464 0.035160 4 8 0 1.047970 8.396771 4.481103 5 7 0 1.087947 11.138988 5.108308 6 7 0 2.083361 10.848640 5.971075 7 7 0 2.747611 12.428228 4.491603 8 7 0 -0.526356 7.362086 6.472249 9 7 0 3.815192 4.285611 11.925229 10 6 0 3.051658 11.648975 5.561532 11 6 0 1.503445 12.072349 4.231494 12 6 0 -0.148077 10.400038 5.135555 13 6 0 -0.088704 9.166191 4.191894 14 6 0 -1.387570 8.313194 4.362778 15 6 0 -1.368397 7.090118 3.438880 16 6 0 -1.515883 7.867166 5.790907 17 6 0 -2.201037 7.295015 8.054204 18 6 0 -0.886083 7.039123 7.760471 19 6 0 3.019297 4.756718 11.220319 20 6 0 0.115068 6.461040 8.663560 21 6 0 -0.087280 6.431118 10.051186 22 6 0 0.859979 5.870680 10.893295 23 6 0 2.038727 5.334187 10.354920 24 6 0 2.256667 5.367995 8.970769 25 6 0 1.300297 5.927599 8.137032 26 6 0 0.048406 9.649375 2.757047 27 6 0 1.189589 9.340263 2.017445 28 6 0 1.330592 9.824672 0.724671 29 6 0 0.366464 10.621249 0.122430 30 6 0 -0.777360 10.936645 0.850036 31 6 0 -0.915589 10.450050 2.140773 32 1 0 4.011459 11.675338 6.058967 33 1 0 0.873590 12.455466 3.441211 34 1 0 0.878920 7.970455 5.343523 35 1 0 -2.246650 8.942984 4.115818 36 1 0 -2.738716 7.101027 8.971622 37 1 0 -0.983918 6.867225 10.480749 38 1 0 0.701020 5.852555 11.966629 39 1 0 3.171258 4.953717 8.558867 40 1 0 1.460921 5.950247 7.064513 41 1 0 1.965241 8.729726 2.462904 42 1 0 0.512642 10.983700 -0.889366 43 1 0 -1.563619 11.555343 0.430272 44 1 0 -0.969561 11.061135 4.855770 45 1 0 -0.295172 10.072935 6.166292 46 1 0 -0.483387 6.483233 3.642202 47 1 0 -2.259509 6.476103 3.593537 48 1 0 -1.340539 7.402891 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878579 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240703 4.790776 0.000000 5 N 5.404230 3.887232 5.496634 2.813314 0.000000 6 N 5.880669 5.185548 6.094941 3.050199 1.348895 7 N 7.594304 5.326675 5.334380 4.375104 2.190194 8 N 2.554237 5.227229 7.407096 2.741120 4.327967 9 N 9.347171 12.623636 13.060716 8.942828 10.043757 10 C 7.166389 5.842774 5.956378 3.969751 2.078860 11 C 6.565017 4.021486 5.004111 3.712093 1.346330 12 C 4.052354 3.010386 5.788334 2.423203 1.440328 13 C 4.016548 2.880680 4.878261 1.402739 2.473105 14 C 2.852418 2.985203 5.901186 2.439845 3.830028 15 C 3.745350 3.807489 5.653681 2.938095 5.021351 16 C 1.737269 4.195215 7.175797 2.927356 4.236826 17 C 1.715935 6.290632 9.527333 4.953481 5.854216 18 C 2.542637 6.303948 8.767377 4.042032 5.266845 19 C 8.187102 11.508036 12.167965 7.909055 9.045450 20 C 3.981205 7.579396 9.442994 4.702160 5.955629 21 C 4.702655 8.660622 10.779952 6.014850 6.926561 22 C 6.077075 9.883159 11.561190 6.894396 7.827715 23 C 6.762002 10.152051 11.140791 6.697967 7.882046 24 C 6.290518 9.251544 9.851685 5.549013 7.041937 25 C 4.973160 7.936318 8.932673 4.418857 6.031322 26 C 5.250952 2.377753 3.626516 2.353830 2.971198 27 C 6.422946 3.628301 2.350528 2.641939 3.577594 28 C 7.600967 4.084810 1.343788 4.028592 4.582857 29 C 7.841912 3.621063 2.353818 4.940726 5.064343 30 C 6.917141 2.347580 3.612445 4.792435 4.653298 31 C 5.584527 1.357130 4.071725 3.680851 3.646239 32 H 7.950021 6.917074 6.590206 4.692645 3.120632 33 H 6.755086 3.411741 4.766447 4.193422 2.135012 34 H 4.103581 4.773858 5.744250 0.976776 3.184120 35 H 2.854104 2.261185 6.240958 3.359509 4.114244 36 H 2.453040 7.201799 10.606799 6.015206 6.773011 37 H 4.428905 8.665755 11.306514 6.516428 7.169638 38 H 6.780368 10.743923 12.600881 7.913692 8.667910 39 H 7.116239 9.698045 9.693767 5.743791 7.382691 40 H 4.909276 7.322498 7.941135 3.581902 5.557777 41 H 6.564037 4.515820 2.594784 2.241734 3.684067 42 H 8.880971 4.509914 2.595691 5.985041 6.027204 43 H 7.355690 2.558906 4.512865 5.762482 5.393345 44 H 4.124468 2.311237 6.104766 3.362981 2.074409 45 H 3.460567 3.835974 6.737299 2.730095 2.041768 46 H 4.225129 4.648969 5.544246 2.590451 5.127827 47 H 3.521553 4.385082 6.631420 3.926341 5.936538 48 H 4.645037 3.482840 4.929882 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383818 6.348828 0.000000 9 N 9.029094 11.077037 7.618972 0.000000 10 C 1.321310 1.358097 5.657651 9.762108 0.000000 11 C 2.204519 1.319944 5.597111 11.187985 2.084516 12 C 2.424593 3.593499 3.340508 9.959587 3.461156 13 C 3.273222 4.333058 2.940468 9.943084 4.231075 14 C 4.589386 5.835222 2.469041 10.024012 5.680774 15 C 5.696765 6.822402 3.159798 10.332133 6.695201 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943378 7.970641 2.304699 7.761208 7.263690 18 C 5.150918 7.275416 1.375945 6.857771 6.449176 19 C 8.095805 10.207913 6.473312 1.162879 8.917742 20 C 5.511324 7.742276 2.454619 5.390908 6.720180 21 C 6.393238 8.655109 3.724015 4.831616 7.565445 22 C 7.106688 9.356616 4.867430 3.508648 8.162099 23 C 7.044806 9.230733 5.076137 2.592529 7.992443 24 C 6.250254 8.375611 4.238423 3.511323 7.190662 25 C 5.433343 7.592237 2.857607 4.834383 6.514186 26 C 3.988641 4.244575 4.400542 11.270058 4.569799 27 C 4.324953 4.252578 5.167487 11.428363 4.621472 28 C 5.398141 4.793352 6.522824 12.739974 5.448428 29 C 6.099679 5.293836 7.193015 13.832574 6.152261 30 C 5.866558 5.283109 6.667064 13.710860 6.112854 31 C 4.880962 4.781069 5.333733 12.494646 5.373831 32 H 2.099694 2.149602 6.274289 9.437140 1.081367 33 H 3.231972 2.148492 6.090120 12.139939 3.144864 34 H 3.182523 4.908107 1.902350 8.094357 4.277830 35 H 5.081584 6.101703 3.318345 10.928126 6.122462 36 H 6.804433 8.862811 3.348067 7.720367 8.114245 37 H 6.752557 8.984372 4.064766 5.637615 7.959253 38 H 7.925806 10.163859 5.828667 3.486415 8.952612 39 H 6.529189 8.520002 4.881247 3.491906 7.336539 40 H 5.057400 7.087995 2.508653 5.651563 6.104498 41 H 4.100123 4.290296 4.914605 10.616406 4.393611 42 H 7.039251 6.003047 8.269763 14.831894 6.964430 43 H 6.670861 5.986905 7.427301 14.625821 6.902128 44 H 3.257205 3.977301 4.061083 10.898569 4.124785 45 H 2.509432 4.196489 2.737838 9.140764 3.748454 46 H 5.573923 6.819369 2.963679 9.587276 6.547157 47 H 6.605474 7.829786 3.475020 10.541221 7.670730 48 H 6.033846 6.809996 4.161058 11.277622 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152568 4.730150 4.783376 3.914722 4.694304 18 C 6.595217 4.327884 4.230244 3.663204 4.348720 19 C 10.230344 8.882773 8.860128 8.893529 9.232952 20 C 7.284064 5.294503 5.230216 4.917837 5.467512 21 C 8.259704 6.318184 6.466215 6.131146 6.767432 22 C 9.124382 7.394784 7.527893 7.325641 7.875341 23 C 9.120620 7.595177 7.562612 7.517963 7.907174 24 C 8.244783 6.768538 6.539473 6.571777 6.834369 25 C 7.283712 5.577576 5.289793 5.211592 5.526844 26 C 3.187780 2.501880 1.520215 2.534912 3.003669 27 C 3.530555 3.554586 2.528352 3.632796 3.691466 28 C 4.168902 4.687580 3.803898 4.786313 4.704175 29 C 4.503646 5.044315 4.345677 5.136566 5.145627 30 C 4.233929 4.364587 3.844056 4.426534 4.674099 31 C 3.585345 3.091974 2.557173 3.118690 3.630325 32 H 3.128483 4.447563 5.156851 6.582597 7.538696 33 H 1.080761 2.852962 3.508399 4.808383 5.814935 34 H 4.295600 2.645911 1.921544 2.493253 3.074588 35 H 4.885644 2.750796 2.170793 1.093455 2.159325 36 H 8.073338 5.684214 5.842368 4.953422 5.699923 37 H 8.504909 6.461462 6.755468 6.299471 7.055878 38 H 9.958014 8.250099 8.488248 8.260479 8.862085 39 H 8.496039 7.238747 6.887869 7.048132 7.168469 40 H 6.745957 5.109832 4.582093 4.582226 4.738097 41 H 3.809764 3.794617 2.720037 3.876127 3.841092 42 H 5.328233 6.089080 5.429933 6.190915 6.118170 43 H 4.911565 5.047592 4.693956 5.099718 5.387770 44 H 2.743726 1.090947 2.192590 2.822933 4.235047 45 H 3.313024 1.091353 2.182443 2.746395 4.181840 46 H 5.960955 4.205222 2.766984 2.164609 1.092196 47 H 6.773831 4.715212 3.508133 2.174146 1.093166 48 H 5.768576 4.234726 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850660 6.217949 5.720222 10.217204 6.712438 27 C 4.871202 7.219546 6.525795 10.442682 7.322251 28 C 6.131965 8.520189 7.885138 11.776863 8.707323 29 C 6.577221 8.976020 8.528784 12.829395 9.503759 30 C 5.863388 8.196850 7.934519 12.654993 9.048680 31 C 4.511665 6.824609 6.573910 11.416458 7.714999 32 H 6.717554 7.858963 6.955251 8.688569 7.011039 33 H 5.681827 7.573856 7.147673 11.152995 7.986328 34 H 2.438422 4.158143 3.134366 7.031788 3.726184 35 H 2.120691 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824675 2.748182 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762713 4.024652 2.679261 4.596060 2.151553 41 H 4.892631 7.118912 6.249192 9.674096 6.856983 42 H 7.645505 10.047781 9.609152 13.845689 10.576905 43 H 6.507022 8.756771 8.636383 13.551735 9.826339 44 H 3.372593 5.092167 4.961938 9.806331 6.069312 45 H 2.548817 3.861784 3.477728 8.049289 4.410264 46 H 2.756492 4.803652 4.175083 8.525110 5.056943 47 H 2.704897 4.535591 4.423417 9.433444 5.598569 48 H 3.435120 5.728405 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973711 9.007538 8.961580 7.862378 6.660563 27 C 8.639127 9.535585 9.288874 8.078755 7.007701 28 C 10.025490 10.920460 10.649301 9.419008 8.374437 29 C 10.786254 11.782318 11.638443 10.462440 9.334679 30 C 10.268259 11.367143 11.386865 10.303470 9.083364 31 C 8.911372 10.036430 10.117918 9.085117 7.830571 32 H 7.761399 8.185145 7.909303 7.165226 6.686199 33 H 8.994878 9.944504 9.993475 9.095118 8.052693 34 H 5.046305 5.933750 5.780066 4.672034 3.486332 35 H 6.797128 8.063771 8.385360 7.525355 6.151710 36 H 2.940128 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190145 8.970354 8.591799 7.330653 6.363159 42 H 11.865142 12.848920 12.675958 11.480420 10.375954 43 H 10.999966 12.151711 12.254727 11.216861 9.963316 44 H 7.014829 8.169440 8.490487 7.730045 6.501701 45 H 5.329020 6.429455 6.741471 6.042635 4.859336 46 H 6.421425 7.399879 7.262366 6.094693 4.867623 47 H 6.813357 7.961420 8.092905 7.109035 5.797966 48 H 7.821815 8.914310 8.894371 7.769374 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541930 5.454304 6.250338 7.045535 7.114170 33 H 3.003857 3.439688 3.809136 3.825681 3.427337 34 H 3.193492 3.610496 4.997592 5.877851 5.633202 35 H 2.759081 4.045829 5.007386 5.058862 4.098637 36 H 7.272075 8.294958 9.591127 10.017101 9.193423 37 H 8.274154 9.081165 10.453923 11.100045 10.457221 38 H 9.982893 10.554102 11.939669 12.772526 12.313091 39 H 8.090892 8.121515 9.406853 10.543304 10.526779 40 H 5.850899 6.085945 7.431134 8.438520 8.276097 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959724 4.887282 4.937912 4.012274 45 H 3.452594 4.467019 5.684715 6.104644 5.407502 46 H 3.330279 3.687994 4.792465 5.498565 5.264550 47 H 4.011963 4.752237 5.686135 6.010537 5.442425 48 H 2.666317 3.208601 3.972326 4.292068 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904163 4.871771 0.000000 35 H 2.818470 7.099684 4.746422 3.496035 0.000000 36 H 7.823059 8.658679 8.503189 5.196759 5.216682 37 H 9.077252 8.223375 9.177902 5.574798 6.812901 38 H 10.968037 8.931084 10.784756 6.955766 8.937267 39 H 9.386369 7.220500 9.367279 4.969301 8.062795 40 H 7.080907 6.347679 7.469348 2.716942 5.603335 41 H 3.370826 5.078908 4.003739 3.170891 4.529639 42 H 3.392104 7.810212 4.588058 6.932728 6.068780 43 H 2.137154 7.923263 3.976929 6.554194 4.568829 44 H 2.783442 5.160957 2.709676 3.634156 2.581675 45 H 4.090469 4.596334 3.803752 2.544772 3.047868 46 H 4.263417 7.280271 6.127753 2.638598 3.063296 47 H 4.439470 8.510900 6.752207 3.891693 2.521596 48 H 3.086874 7.768243 5.615345 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326251 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194100 8.743700 10.009853 7.271416 5.399504 42 H 11.085376 12.184604 13.843437 11.519464 9.460396 43 H 9.704455 11.105251 13.066672 11.492371 9.196635 44 H 5.979347 7.016372 8.971313 8.255898 6.075110 45 H 4.761619 5.418993 7.242093 6.629249 4.570254 46 H 5.819871 6.867584 8.431884 6.314226 3.971980 47 H 5.435436 7.015254 8.902933 7.514345 5.115251 48 H 6.733479 8.114480 9.912031 8.024160 5.638471 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933761 4.492458 0.000000 45 H 4.541890 7.159914 6.058747 1.774487 0.000000 46 H 3.526082 6.463853 6.099975 4.760913 4.392313 47 H 4.919925 6.935393 6.024051 4.927445 4.838893 48 H 3.562825 5.198336 4.597861 4.426217 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696909934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153140438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000010 0.000008 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2647 1723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 755. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000415 -0.000003323 -0.000002250 2 9 -0.000000466 -0.000001370 -0.000001279 3 9 0.000002577 0.000003080 0.000001503 4 8 0.000000653 0.000000992 0.000000070 5 7 -0.000001976 0.000000799 0.000001001 6 7 -0.000002367 0.000001413 0.000001676 7 7 -0.000002753 0.000002295 0.000002255 8 7 0.000000303 -0.000000882 -0.000000689 9 7 -0.000000264 0.000001578 0.000001247 10 6 -0.000002918 0.000002403 0.000002467 11 6 -0.000002580 0.000001405 0.000001601 12 6 -0.000001495 -0.000000363 0.000000226 13 6 0.000000073 -0.000000019 -0.000000081 14 6 0.000000882 -0.000001364 -0.000001059 15 6 0.000002549 -0.000001129 -0.000001355 16 6 0.000000606 -0.000001810 -0.000001322 17 6 -0.000000391 -0.000002743 -0.000001877 18 6 -0.000000097 -0.000001805 -0.000001096 19 6 -0.000000084 0.000001138 0.000000957 20 6 -0.000000155 -0.000000881 -0.000000698 21 6 -0.000001046 -0.000001414 -0.000000857 22 6 -0.000001114 -0.000000705 -0.000000186 23 6 -0.000000284 0.000000410 0.000000280 24 6 0.000000622 0.000000923 0.000000351 25 6 0.000000567 0.000000355 0.000000059 26 6 0.000001026 0.000000198 0.000000097 27 6 0.000001317 0.000001522 0.000000860 28 6 0.000001744 0.000001921 0.000001024 29 6 0.000001495 0.000001211 0.000000492 30 6 0.000000643 0.000000062 -0.000000092 31 6 0.000000348 -0.000000340 -0.000000376 32 1 -0.000003175 0.000003131 0.000002998 33 1 -0.000002231 0.000000946 0.000001254 34 1 0.000000425 0.000000612 0.000000107 35 1 0.000000545 -0.000002078 -0.000001431 36 1 -0.000000960 -0.000003488 -0.000002213 37 1 -0.000001673 -0.000002330 -0.000001176 38 1 -0.000001693 -0.000001154 -0.000000341 39 1 0.000001254 0.000001838 0.000000982 40 1 0.000001296 0.000000622 0.000000192 41 1 0.000001697 0.000002099 0.000001076 42 1 0.000001777 0.000001594 0.000000641 43 1 0.000000451 -0.000000551 -0.000000527 44 1 -0.000001740 -0.000001076 -0.000000132 45 1 -0.000001782 -0.000000673 -0.000000046 46 1 0.000002936 -0.000000325 -0.000000975 47 1 0.000002974 -0.000001916 -0.000002088 48 1 0.000002899 -0.000000808 -0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000895 RMS 0.000000120 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= -4.55D-13 DEPred=-1.47D-11 R= 3.09D-02 Trust test= 3.09D-02 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.79607444D-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= 2.82644638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.042275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996092 7.974777 6.693969 2 9 0 -2.038126 10.787598 2.824715 3 9 0 2.440939 9.512457 0.035166 4 8 0 1.047960 8.396764 4.481092 5 7 0 1.087956 11.138978 5.108308 6 7 0 2.083377 10.848617 5.971063 7 7 0 2.747622 12.428211 4.491596 8 7 0 -0.526359 7.362090 6.472251 9 7 0 3.815202 4.285641 11.925237 10 6 0 3.051674 11.648949 5.561516 11 6 0 1.503451 12.072344 4.231499 12 6 0 -0.148071 10.400033 5.135561 13 6 0 -0.088711 9.166191 4.191893 14 6 0 -1.387579 8.313197 4.362780 15 6 0 -1.368416 7.090124 3.438878 16 6 0 -1.515888 7.867163 5.790908 17 6 0 -2.201044 7.294995 8.054200 18 6 0 -0.886087 7.039117 7.760470 19 6 0 3.019307 4.756744 11.220326 20 6 0 0.115067 6.461041 8.663561 21 6 0 -0.087294 6.431094 10.051184 22 6 0 0.859969 5.870664 10.893296 23 6 0 2.038733 5.334204 10.354925 24 6 0 2.256686 5.368035 8.970776 25 6 0 1.300312 5.927631 8.137037 26 6 0 0.048401 9.649378 2.757046 27 6 0 1.189583 9.340260 2.017447 28 6 0 1.330593 9.824670 0.724674 29 6 0 0.366471 10.621253 0.122431 30 6 0 -0.777354 10.936654 0.850035 31 6 0 -0.915589 10.450058 2.140770 32 1 0 4.011481 11.675301 6.058942 33 1 0 0.873590 12.455472 3.441225 34 1 0 0.878913 7.970451 5.343515 35 1 0 -2.246658 8.942992 4.115828 36 1 0 -2.738724 7.101001 8.971616 37 1 0 -0.983946 6.867175 10.480745 38 1 0 0.700998 5.852522 11.966627 39 1 0 3.171289 4.953782 8.558878 40 1 0 1.460947 5.950296 7.064521 41 1 0 1.965231 8.729718 2.462907 42 1 0 0.512654 10.983705 -0.889364 43 1 0 -1.563608 11.555357 0.430269 44 1 0 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6.290654 9.527332 4.953486 5.854230 18 C 2.542637 6.303965 8.767373 4.042037 5.266847 19 C 8.187103 11.508045 12.167954 7.909059 9.045429 20 C 3.981206 7.579410 9.442988 4.702165 5.955622 21 C 4.702655 8.660643 10.779953 6.014864 6.926573 22 C 6.077075 9.883176 11.561189 6.894409 7.827719 23 C 6.762003 10.152061 11.140780 6.697971 7.882028 24 C 6.290519 9.251548 9.851665 5.549007 7.041901 25 C 4.973162 7.936322 8.932655 4.418850 6.031288 26 C 5.250960 2.377754 3.626516 2.353826 2.971198 27 C 6.422949 3.628302 2.350528 2.641929 3.577588 28 C 7.600972 4.084809 1.343788 4.028582 4.582851 29 C 7.841924 3.621063 2.353818 4.940719 5.064340 30 C 6.917158 2.347578 3.612445 4.792430 4.653300 31 C 5.584543 1.357130 4.071725 3.680849 3.646242 32 H 7.950044 6.917079 6.590171 4.692640 3.120632 33 H 6.755102 3.411741 4.766462 4.193429 2.135012 34 H 4.103584 4.773864 5.744238 0.976776 3.184114 35 H 2.854102 2.261201 6.240966 3.359507 4.114246 36 H 2.453039 7.201821 10.606798 6.015212 6.773027 37 H 4.428904 8.665784 11.306523 6.516450 7.169669 38 H 6.780367 10.743944 12.600884 7.913709 8.667924 39 H 7.116240 9.698043 9.693740 5.743778 7.382639 40 H 4.909279 7.322496 7.941109 3.581880 5.557726 41 H 6.564034 4.515821 2.594784 2.241722 3.684059 42 H 8.880984 4.509913 2.595691 5.985033 6.027201 43 H 7.355712 2.558904 4.512865 5.762479 5.393349 44 H 4.124487 2.311258 6.104771 3.362980 2.074408 45 H 3.460592 3.835994 6.737294 2.730094 2.041768 46 H 4.225118 4.648973 5.544242 2.590449 5.127827 47 H 3.521531 4.385090 6.631426 3.926339 5.936539 48 H 4.645025 3.482838 4.929892 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383808 6.348821 0.000000 9 N 9.029068 11.077013 7.618973 0.000000 10 C 1.321310 1.358097 5.657642 9.762081 0.000000 11 C 2.204520 1.319944 5.597105 11.187965 2.084516 12 C 2.424593 3.593499 3.340500 9.959570 3.461156 13 C 3.273220 4.333057 2.940467 9.943084 4.231073 14 C 4.589385 5.835222 2.469043 10.024016 5.680773 15 C 5.696762 6.822401 3.159806 10.332150 6.695198 16 C 4.677203 6.377216 1.303263 8.881319 5.934404 17 C 5.943395 7.970656 2.304699 7.761209 7.263707 18 C 5.150921 7.275419 1.375945 6.857772 6.449180 19 C 8.095779 10.207891 6.473313 1.162879 8.917716 20 C 5.511317 7.742271 2.454619 5.390909 6.720174 21 C 6.393255 8.655125 3.724016 4.831617 7.565464 22 C 7.106695 9.356624 4.867432 3.508648 8.162108 23 C 7.044784 9.230715 5.076138 2.592529 7.992422 24 C 6.250208 8.375570 4.238422 3.511323 7.190615 25 C 5.433299 7.592200 2.857606 4.834384 6.514143 26 C 3.988634 4.244570 4.400543 11.270058 4.569791 27 C 4.324937 4.252568 5.167484 11.428358 4.621456 28 C 5.398124 4.793338 6.522822 12.739966 5.448408 29 C 6.099668 5.293824 7.193017 13.832569 6.152245 30 C 5.866554 5.283101 6.667069 13.710859 6.112845 31 C 4.880961 4.781065 5.333739 12.494648 5.373827 32 H 2.099694 2.149602 6.274280 9.437109 1.081367 33 H 3.231973 2.148492 6.090116 12.139921 3.144864 34 H 3.182513 4.908102 1.902350 8.094362 4.277823 35 H 5.081584 6.101704 3.318344 10.928126 6.122462 36 H 6.804455 8.862830 3.348067 7.720368 8.114267 37 H 6.752598 8.984411 4.064770 5.637615 7.959297 38 H 7.925827 10.163880 5.828669 3.486416 8.952636 39 H 6.529121 8.519940 4.881246 3.491907 7.336467 40 H 5.057333 7.087938 2.508651 5.651563 6.104431 41 H 4.100103 4.290287 4.914597 10.616398 4.393591 42 H 7.039238 6.003033 8.269765 14.831888 6.964412 43 H 6.670860 5.986898 7.427309 14.625822 6.902122 44 H 3.257206 3.977300 4.061074 10.898550 4.124785 45 H 2.509433 4.196489 2.737827 9.140742 3.748455 46 H 5.573919 6.819368 2.963691 9.587299 6.547152 47 H 6.605471 7.829786 3.475028 10.541239 7.670727 48 H 6.033844 6.809996 4.161066 11.277641 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744099 2.547244 1.563284 0.000000 15 C 5.805031 3.914520 2.552397 1.532928 0.000000 16 C 5.406636 2.952259 2.506223 1.501652 2.481447 17 C 7.152580 4.730160 4.783382 3.914721 4.694298 18 C 6.595219 4.327884 4.230248 3.663205 4.348724 19 C 10.230324 8.882757 8.860127 8.893533 9.232968 20 C 7.284059 5.294496 5.230217 4.917839 5.467520 21 C 8.259717 6.318191 6.466224 6.131150 6.767436 22 C 9.124387 7.394785 7.527900 7.325645 7.875349 23 C 9.120604 7.595163 7.562612 7.517966 7.907188 24 C 8.244749 6.768511 6.539465 6.571779 6.834388 25 C 7.283681 5.577550 5.289784 5.211593 5.526862 26 C 3.187781 2.501882 1.520215 2.534915 3.003672 27 C 3.530555 3.554584 2.528350 3.632797 3.691469 28 C 4.168901 4.687580 3.803896 4.786316 4.704179 29 C 4.503645 5.044319 4.345678 5.136572 5.145632 30 C 4.233929 4.364595 3.844058 4.426542 4.674104 31 C 3.585346 3.091982 2.557176 3.118698 3.630330 32 H 3.128483 4.447563 5.156847 6.582594 7.538691 33 H 1.080761 2.852962 3.508404 4.808387 5.814942 34 H 4.295597 2.645905 1.921541 2.493251 3.074590 35 H 4.885647 2.750798 2.170792 1.093454 2.159325 36 H 8.073352 5.684225 5.842374 4.953421 5.699916 37 H 8.504941 6.461484 6.755485 6.299476 7.055878 38 H 9.958029 8.250107 8.488259 8.260483 8.862090 39 H 8.495989 7.238709 6.887855 7.048133 7.168492 40 H 6.745910 5.109794 4.582075 4.582227 4.738121 41 H 3.809764 3.794612 2.720033 3.876125 3.841093 42 H 5.328231 6.089084 5.429933 6.190922 6.118176 43 H 4.911565 5.047602 4.693959 5.099728 5.387776 44 H 2.743724 1.090946 2.192591 2.822936 4.235050 45 H 3.313023 1.091353 2.182444 2.746397 4.181842 46 H 5.960958 4.205224 2.766985 2.164610 1.092196 47 H 6.773834 4.715214 3.508134 2.174146 1.093167 48 H 5.768581 4.234729 2.813641 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033515 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402340 26 C 3.850663 6.217954 5.720225 10.217203 6.712440 27 C 4.871201 7.219546 6.525794 10.442676 7.322248 28 C 6.131966 8.520192 7.885138 11.776855 8.707320 29 C 6.577227 8.976028 8.528789 12.829390 9.503760 30 C 5.863397 8.196863 7.934528 12.654993 9.048685 31 C 4.511675 6.824622 6.573919 11.416460 7.715005 32 H 6.717556 7.858982 6.955255 8.688539 7.011033 33 H 5.681830 7.573865 7.147674 11.152978 7.986323 34 H 2.438421 4.158147 3.134371 7.031793 3.726189 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409379 39 H 6.174064 5.882002 4.631239 2.673056 3.409293 40 H 3.762713 4.024656 2.679262 4.596060 2.151553 41 H 4.892625 7.118907 6.249186 9.674088 6.856975 42 H 7.645512 10.047789 9.609156 13.845683 10.576906 43 H 6.507035 8.756787 8.636394 13.551737 9.826347 44 H 3.372596 5.092175 4.961936 9.806312 6.069303 45 H 2.548820 3.861797 3.477727 8.049268 4.410254 46 H 2.756493 4.803649 4.175089 8.525132 5.056956 47 H 2.704895 4.535580 4.423418 9.433462 5.598576 48 H 3.435119 5.728399 5.400114 10.195736 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961580 7.862370 6.660555 27 C 8.639132 9.535587 9.288869 8.078742 7.007688 28 C 10.025495 10.920463 10.649295 9.418994 8.374423 29 C 10.786263 11.782323 11.638439 10.462429 9.334670 30 C 10.268272 11.367152 11.386866 10.303463 9.083359 31 C 8.911386 10.036441 10.117921 9.085112 7.830567 32 H 7.761421 8.185158 7.909280 7.165172 6.686152 33 H 8.994887 9.944508 9.993461 9.095090 8.052668 34 H 5.046318 5.933762 5.780071 4.672029 3.486325 35 H 6.797127 8.063770 8.385360 7.525353 6.151709 36 H 2.940124 4.261123 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876569 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190146 8.970354 8.591791 7.330636 6.363141 42 H 11.865151 12.848925 12.675954 11.480408 10.375944 43 H 10.999981 12.151723 12.254730 11.216856 9.963314 44 H 7.014831 8.169436 8.490470 7.730018 6.501676 45 H 5.329025 6.429452 6.741451 6.042602 4.859304 46 H 6.421433 7.399892 7.262386 6.094718 4.867647 47 H 6.813356 7.961425 8.092920 7.109059 5.797989 48 H 7.821821 8.914319 8.894386 7.769394 6.492927 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396482 2.382983 2.727961 2.397223 1.386319 32 H 5.541921 5.454283 6.250312 7.045514 7.114158 33 H 3.003865 3.439701 3.809149 3.825692 3.427344 34 H 3.193488 3.610487 4.997582 5.877845 5.633199 35 H 2.759087 4.045834 5.007395 5.058875 4.098652 36 H 7.272081 8.294959 9.591129 10.017109 9.193437 37 H 8.274172 9.081178 10.453936 11.100063 10.457242 38 H 9.982905 10.554109 11.939676 12.772536 12.313105 39 H 8.090878 8.121494 9.406830 10.543285 10.526765 40 H 5.850883 6.085922 7.431112 8.438503 8.276085 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412510 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959728 4.887289 4.937924 4.012289 45 H 3.452596 4.467015 5.684713 6.104648 5.407510 46 H 3.330279 3.687992 4.792462 5.498563 5.264549 47 H 4.011966 4.752240 5.686142 6.010546 5.442434 48 H 2.666321 3.208608 3.972334 4.292076 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985637 4.160224 0.000000 34 H 4.430153 4.904155 4.871771 0.000000 35 H 2.818483 7.099683 4.746425 3.496032 0.000000 36 H 7.823072 8.658704 8.503199 5.196764 5.216678 37 H 9.077274 8.223424 9.177927 5.574818 6.812901 38 H 10.968052 8.931114 10.784768 6.955782 8.937267 39 H 9.386358 7.220417 9.367238 4.969290 8.062793 40 H 7.080897 6.347605 7.469309 2.716920 5.603334 41 H 3.370826 5.078884 4.003752 3.170879 4.529640 42 H 3.392104 7.810189 4.588069 6.932721 6.068794 43 H 2.137154 7.923254 3.976933 6.554193 4.568846 44 H 2.783457 5.160958 2.709673 3.634149 2.581680 45 H 4.090479 4.596335 3.803750 2.544765 3.047870 46 H 4.263418 7.280263 6.127760 2.638602 3.063296 47 H 4.439478 8.510895 6.752213 3.891694 2.521596 48 H 3.086876 7.768238 5.615354 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194096 8.743709 10.009857 7.271391 5.399476 42 H 11.085386 12.184622 13.843447 11.519444 9.460378 43 H 9.704473 11.105275 13.066688 11.492359 9.196627 44 H 5.979357 7.016388 8.971315 8.255861 6.075075 45 H 4.761634 5.419016 7.242099 6.629206 4.570209 46 H 5.819866 6.867587 8.431894 6.314256 3.972011 47 H 5.435423 7.015244 8.902932 7.514377 5.115285 48 H 6.733471 8.114481 9.912038 8.024184 5.638493 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933773 4.492476 0.000000 45 H 4.541881 7.159918 6.058759 1.774487 0.000000 46 H 3.526078 6.463851 6.099976 4.760916 4.392315 47 H 4.919926 6.935403 6.024061 4.927449 4.838895 48 H 3.562833 5.198344 4.597864 4.426222 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694062088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150292988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000012 -0.000009 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1643 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000149 -0.000003146 -0.000002161 2 9 -0.000000155 -0.000001736 -0.000000660 3 9 0.000002468 0.000003094 0.000001559 4 8 0.000000833 0.000000656 0.000000827 5 7 -0.000002283 0.000000710 0.000001093 6 7 -0.000002383 0.000001463 0.000001581 7 7 -0.000003026 0.000002439 0.000002541 8 7 0.000000537 -0.000001130 -0.000000891 9 7 -0.000000293 0.000001747 0.000001186 10 6 -0.000002754 0.000002388 0.000002300 11 6 -0.000002169 0.000001238 0.000001420 12 6 -0.000001483 -0.000000342 -0.000000018 13 6 0.000000397 -0.000000166 -0.000000161 14 6 0.000000875 -0.000001197 -0.000001211 15 6 0.000002544 -0.000000999 -0.000001435 16 6 0.000000090 -0.000001613 -0.000001275 17 6 -0.000000645 -0.000002954 -0.000001876 18 6 -0.000000140 -0.000001384 -0.000001050 19 6 -0.000000317 0.000000983 0.000000801 20 6 -0.000000185 -0.000000939 -0.000000514 21 6 -0.000000965 -0.000001391 -0.000000623 22 6 -0.000001013 -0.000000769 -0.000000331 23 6 -0.000000195 0.000000467 0.000000388 24 6 0.000000611 0.000000936 0.000000578 25 6 0.000000694 0.000000164 -0.000000009 26 6 0.000000298 0.000000553 -0.000000017 27 6 0.000001561 0.000001537 0.000000568 28 6 0.000001872 0.000001957 0.000000838 29 6 0.000001428 0.000001254 0.000000466 30 6 0.000000822 0.000000013 -0.000000187 31 6 0.000000257 -0.000000372 -0.000000247 32 1 -0.000003188 0.000003144 0.000003013 33 1 -0.000002244 0.000000912 0.000001191 34 1 0.000000730 0.000000402 0.000000345 35 1 0.000000372 -0.000001887 -0.000001628 36 1 -0.000000901 -0.000003566 -0.000002268 37 1 -0.000001656 -0.000002274 -0.000001212 38 1 -0.000001682 -0.000001116 -0.000000386 39 1 0.000001247 0.000001823 0.000000969 40 1 0.000001288 0.000000670 0.000000059 41 1 0.000001670 0.000002161 0.000001039 42 1 0.000001787 0.000001574 0.000000667 43 1 0.000000443 -0.000000577 -0.000000488 44 1 -0.000002036 -0.000000978 -0.000000388 45 1 -0.000001867 -0.000000777 -0.000000039 46 1 0.000002971 -0.000000311 -0.000000958 47 1 0.000002998 -0.000001866 -0.000002066 48 1 0.000002935 -0.000000795 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001122 RMS 0.000000143 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= 2.36D-11 DEPred=-2.04D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00412 0.00471 0.00860 Eigenvalues --- 0.01032 0.01166 0.01469 0.01649 0.01657 Eigenvalues --- 0.01822 0.01890 0.02043 0.02066 0.02125 Eigenvalues --- 0.02132 0.02153 0.02172 0.02183 0.02192 Eigenvalues --- 0.02195 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02291 0.02339 0.02488 Eigenvalues --- 0.02511 0.02577 0.03002 0.03375 0.04416 Eigenvalues --- 0.04670 0.04938 0.04980 0.05459 0.05540 Eigenvalues --- 0.05650 0.05898 0.06034 0.06309 0.06837 Eigenvalues --- 0.07467 0.08282 0.08747 0.09335 0.12608 Eigenvalues --- 0.14965 0.15369 0.15903 0.15938 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16026 Eigenvalues --- 0.16057 0.16075 0.16228 0.16842 0.18551 Eigenvalues --- 0.19272 0.19984 0.21802 0.22033 0.22152 Eigenvalues --- 0.22914 0.23013 0.23375 0.23578 0.23976 Eigenvalues --- 0.24576 0.24708 0.24917 0.24997 0.25014 Eigenvalues --- 0.25082 0.25700 0.25920 0.26136 0.26852 Eigenvalues --- 0.27374 0.29000 0.29322 0.30727 0.30904 Eigenvalues --- 0.31211 0.33180 0.33899 0.34434 0.34501 Eigenvalues --- 0.34637 0.34687 0.34789 0.35023 0.35316 Eigenvalues --- 0.35375 0.35392 0.35443 0.35484 0.35548 Eigenvalues --- 0.35674 0.36025 0.36055 0.36274 0.37000 Eigenvalues --- 0.40760 0.41390 0.41618 0.42641 0.42996 Eigenvalues --- 0.43337 0.44240 0.45425 0.46361 0.46535 Eigenvalues --- 0.46730 0.47009 0.47170 0.47441 0.47787 Eigenvalues --- 0.48037 0.48284 0.49077 0.50200 0.51092 Eigenvalues --- 0.52295 0.52834 0.54240 0.56063 0.59068 Eigenvalues --- 0.65869 0.67730 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.43827309D-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= 2.82644628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 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0.03018 0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03132 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.316163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974799 6.693971 2 9 0 -2.038123 10.787584 2.824727 3 9 0 2.440933 9.512465 0.035156 4 8 0 1.047971 8.396769 4.481102 5 7 0 1.087950 11.138986 5.108307 6 7 0 2.083364 10.848637 5.971072 7 7 0 2.747613 12.428226 4.491601 8 7 0 -0.526356 7.362087 6.472249 9 7 0 3.815191 4.285616 11.925233 10 6 0 3.051662 11.648972 5.561529 11 6 0 1.503448 12.072348 4.231494 12 6 0 -0.148074 10.400036 5.135555 13 6 0 -0.088702 9.166190 4.191894 14 6 0 -1.387569 8.313194 4.362778 15 6 0 -1.368398 7.090119 3.438880 16 6 0 -1.515882 7.867166 5.790907 17 6 0 -2.201039 7.295013 8.054203 18 6 0 -0.886084 7.039123 7.760471 19 6 0 3.019297 4.756722 11.220322 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087284 6.431113 10.051186 22 6 0 0.859975 5.870676 10.893296 23 6 0 2.038726 5.334190 10.354923 24 6 0 2.256670 5.368002 8.970772 25 6 0 1.300299 5.927605 8.137034 26 6 0 0.048406 9.649375 2.757046 27 6 0 1.189588 9.340262 2.017443 28 6 0 1.330589 9.824673 0.724669 29 6 0 0.366461 10.621251 0.122430 30 6 0 -0.777362 10.936647 0.850039 31 6 0 -0.915589 10.450051 2.140775 32 1 0 4.011463 11.675333 6.058963 33 1 0 0.873592 12.455466 3.441211 34 1 0 0.878922 7.970454 5.343523 35 1 0 -2.246648 8.942986 4.115818 36 1 0 -2.738718 7.101024 8.971620 37 1 0 -0.983925 6.867215 10.480748 38 1 0 0.701013 5.852548 11.966629 39 1 0 3.171263 4.953729 8.558871 40 1 0 1.460926 5.950257 7.064516 41 1 0 1.965240 8.729724 2.462900 42 1 0 0.512637 10.983703 -0.889366 43 1 0 -1.563622 11.555346 0.430277 44 1 0 -0.969558 11.061134 4.855770 45 1 0 -0.295170 10.072934 6.166292 46 1 0 -0.483388 6.483233 3.642201 47 1 0 -2.259510 6.476105 3.593537 48 1 0 -1.340539 7.402891 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878575 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240702 4.790778 0.000000 5 N 5.404233 3.887229 5.496635 2.813315 0.000000 6 N 5.880673 5.185545 6.094942 3.050198 1.348895 7 N 7.594306 5.326674 5.334381 4.375105 2.190194 8 N 2.554237 5.227225 7.407098 2.741120 4.327966 9 N 9.347171 12.623632 13.060722 8.942828 10.043755 10 C 7.166392 5.842772 5.956379 3.969751 2.078860 11 C 6.565019 4.021484 5.004112 3.712095 1.346330 12 C 4.052356 3.010383 5.788334 2.423203 1.440328 13 C 4.016549 2.880678 4.878262 1.402739 2.473105 14 C 2.852418 2.985201 5.901186 2.439845 3.830027 15 C 3.745348 3.807488 5.653681 2.938095 5.021350 16 C 1.737269 4.195211 7.175797 2.927356 4.236826 17 C 1.715935 6.290628 9.527335 4.953482 5.854219 18 C 2.542637 6.303944 8.767380 4.042033 5.266846 19 C 8.187103 11.508032 12.167971 7.909055 9.045448 20 C 3.981205 7.579392 9.442998 4.702161 5.955629 21 C 4.702655 8.660619 10.779957 6.014852 6.926565 22 C 6.077075 9.883156 11.561197 6.894398 7.827718 23 C 6.762003 10.152047 11.140796 6.697967 7.882044 24 C 6.290518 9.251539 9.851688 5.549011 7.041932 25 C 4.973161 7.936313 8.932676 4.418855 6.031316 26 C 5.250952 2.377752 3.626516 2.353831 2.971198 27 C 6.422947 3.628301 2.350528 2.641941 3.577594 28 C 7.600966 4.084810 1.343788 4.028594 4.582857 29 C 7.841910 3.621064 2.353818 4.940728 5.064342 30 C 6.917138 2.347580 3.612445 4.792435 4.653297 31 C 5.584525 1.357130 4.071725 3.680851 3.646237 32 H 7.950024 6.917071 6.590206 4.692645 3.120632 33 H 6.755087 3.411740 4.766449 4.193424 2.135012 34 H 4.103583 4.773857 5.744253 0.976776 3.184120 35 H 2.854104 2.261181 6.240956 3.359509 4.114243 36 H 2.453040 7.201795 10.606801 6.015208 6.773014 37 H 4.428905 8.665753 11.306520 6.516433 7.169646 38 H 6.780368 10.743920 12.600888 7.913695 8.667915 39 H 7.116239 9.698039 9.693770 5.743787 7.382682 40 H 4.909277 7.322492 7.941136 3.581896 5.557767 41 H 6.564039 4.515820 2.594785 2.241736 3.684068 42 H 8.880969 4.509915 2.595691 5.985043 6.027203 43 H 7.355687 2.558907 4.512865 5.762483 5.393343 44 H 4.124470 2.311232 6.104764 3.362981 2.074409 45 H 3.460570 3.835970 6.737300 2.730096 2.041769 46 H 4.225127 4.648968 5.544248 2.590451 5.127827 47 H 3.521550 4.385081 6.631420 3.926341 5.936538 48 H 4.645036 3.482840 4.929881 3.325334 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383817 6.348828 0.000000 9 N 9.029092 11.077035 7.618972 0.000000 10 C 1.321310 1.358097 5.657650 9.762106 0.000000 11 C 2.204519 1.319944 5.597111 11.187984 2.084516 12 C 2.424593 3.593499 3.340507 9.959585 3.461156 13 C 3.273221 4.333058 2.940467 9.943084 4.231074 14 C 4.589386 5.835222 2.469041 10.024013 5.680774 15 C 5.696764 6.822402 3.159799 10.332135 6.695200 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943382 7.970644 2.304699 7.761209 7.263693 18 C 5.150919 7.275417 1.375945 6.857772 6.449178 19 C 8.095803 10.207912 6.473312 1.162879 8.917740 20 C 5.511324 7.742277 2.454619 5.390909 6.720180 21 C 6.393244 8.655114 3.724015 4.831616 7.565451 22 C 7.106692 9.356620 4.867430 3.508648 8.162104 23 C 7.044804 9.230732 5.076137 2.592529 7.992442 24 C 6.250248 8.375605 4.238422 3.511323 7.190656 25 C 5.433336 7.592231 2.857607 4.834383 6.514180 26 C 3.988640 4.244575 4.400542 11.270058 4.569798 27 C 4.324953 4.252579 5.167489 11.428366 4.621472 28 C 5.398141 4.793352 6.522826 12.739977 5.448429 29 C 6.099678 5.293836 7.193015 13.832576 6.152260 30 C 5.866556 5.283109 6.667063 13.710860 6.112853 31 C 4.880960 4.781068 5.333731 12.494645 5.373830 32 H 2.099694 2.149602 6.274289 9.437137 1.081367 33 H 3.231972 2.148492 6.090120 12.139937 3.144864 34 H 3.182521 4.908107 1.902351 8.094357 4.277829 35 H 5.081583 6.101702 3.318345 10.928126 6.122461 36 H 6.804438 8.862815 3.348067 7.720367 8.114250 37 H 6.752567 8.984381 4.064767 5.637615 7.959263 38 H 7.925813 10.163866 5.828667 3.486415 8.952619 39 H 6.529178 8.519992 4.881246 3.491906 7.336528 40 H 5.057388 7.087985 2.508652 5.651563 6.104487 41 H 4.100124 4.290297 4.914608 10.616410 4.393611 42 H 7.039250 6.003047 8.269763 14.831897 6.964429 43 H 6.670859 5.986904 7.427299 14.625820 6.902127 44 H 3.257206 3.977301 4.061081 10.898567 4.124785 45 H 2.509432 4.196489 2.737837 9.140761 3.748455 46 H 5.573923 6.819370 2.963680 9.587279 6.547157 47 H 6.605473 7.829786 3.475021 10.541223 7.670730 48 H 6.033845 6.809995 4.161059 11.277624 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547242 1.563285 0.000000 15 C 5.805028 3.914518 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152570 4.730152 4.783377 3.914721 4.694303 18 C 6.595218 4.327884 4.230245 3.663204 4.348721 19 C 10.230342 8.882771 8.860128 8.893530 9.232954 20 C 7.284064 5.294503 5.230216 4.917837 5.467513 21 C 8.259709 6.318186 6.466216 6.131147 6.767432 22 C 9.124385 7.394786 7.527894 7.325642 7.875342 23 C 9.120619 7.595176 7.562612 7.517963 7.907176 24 C 8.244778 6.768534 6.539470 6.571776 6.834371 25 C 7.283707 5.577572 5.289791 5.211591 5.526847 26 C 3.187780 2.501879 1.520215 2.534912 3.003668 27 C 3.530556 3.554587 2.528352 3.632796 3.691466 28 C 4.168902 4.687580 3.803898 4.786313 4.704175 29 C 4.503646 5.044314 4.345677 5.136564 5.145626 30 C 4.233928 4.364585 3.844056 4.426532 4.674099 31 C 3.585344 3.091971 2.557172 3.118688 3.630324 32 H 3.128483 4.447563 5.156850 6.582596 7.538696 33 H 1.080761 2.852962 3.508400 4.808383 5.814936 34 H 4.295600 2.645911 1.921544 2.493254 3.074590 35 H 4.885644 2.750795 2.170792 1.093455 2.159325 36 H 8.073341 5.684216 5.842369 4.953422 5.699922 37 H 8.504917 6.461468 6.755471 6.299472 7.055878 38 H 9.958019 8.250102 8.488250 8.260479 8.862085 39 H 8.496031 7.238740 6.887865 7.048131 7.168472 40 H 6.745948 5.109825 4.582088 4.582225 4.738100 41 H 3.809765 3.794618 2.720038 3.876128 3.841092 42 H 5.328232 6.089079 5.429932 6.190914 6.118170 43 H 4.911563 5.047589 4.693956 5.099716 5.387770 44 H 2.743726 1.090947 2.192590 2.822932 4.235046 45 H 3.313024 1.091353 2.182443 2.746395 4.181839 46 H 5.960956 4.205222 2.766984 2.164609 1.092196 47 H 6.773831 4.715212 3.508133 2.174146 1.093166 48 H 5.768576 4.234726 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850659 6.217949 5.720222 10.217205 6.712439 27 C 4.871203 7.219547 6.525797 10.442685 7.322254 28 C 6.131965 8.520190 7.885140 11.776867 8.707326 29 C 6.577220 8.976019 8.528785 12.829397 9.503760 30 C 5.863386 8.196848 7.934518 12.654993 9.048679 31 C 4.511663 6.824608 6.573909 11.416457 7.714997 32 H 6.717555 7.858967 6.955253 8.688567 7.011040 33 H 5.681827 7.573858 7.147673 11.152994 7.986328 34 H 2.438424 4.158144 3.134368 7.031788 3.726185 35 H 2.120691 4.269516 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024653 2.679261 4.596060 2.151553 41 H 4.892633 7.118915 6.249195 9.674101 6.856987 42 H 7.645504 10.047780 9.609152 13.845691 10.576906 43 H 6.507020 8.756768 8.636380 13.551734 9.826337 44 H 3.372593 5.092169 4.961938 9.806329 6.069311 45 H 2.548817 3.861786 3.477729 8.049287 4.410263 46 H 2.756492 4.803651 4.175083 8.525113 5.056945 47 H 2.704897 4.535589 4.423418 9.433447 5.598570 48 H 3.435120 5.728404 5.400111 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007540 8.961580 7.862376 6.660561 27 C 8.639131 9.535589 9.288877 8.078756 7.007702 28 C 10.025494 10.920465 10.649304 9.419010 8.374438 29 C 10.786257 11.782320 11.638444 10.462440 9.334679 30 C 10.268259 11.367143 11.386865 10.303468 9.083362 31 C 8.911372 10.036430 10.117916 9.085114 7.830568 32 H 7.761406 8.185151 7.909302 7.165219 6.686192 33 H 8.994881 9.944507 9.993474 9.095114 8.052689 34 H 5.046308 5.933752 5.780066 4.672031 3.486330 35 H 6.797129 8.063771 8.385360 7.525354 6.151710 36 H 2.940127 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190151 8.970360 8.591803 7.330655 6.363161 42 H 11.865145 12.848923 12.675960 11.480421 10.375955 43 H 10.999965 12.151711 12.254725 11.216858 9.963314 44 H 7.014831 8.169441 8.490485 7.730041 6.501697 45 H 5.329023 6.429456 6.741469 6.042630 4.859331 46 H 6.421425 7.399880 7.262368 6.094696 4.867626 47 H 6.813357 7.961421 8.092907 7.109038 5.797970 48 H 7.821816 8.914311 8.894373 7.769377 6.492912 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541929 5.454303 6.250338 7.045534 7.114169 33 H 3.003858 3.439690 3.809137 3.825681 3.427337 34 H 3.193492 3.610498 4.997594 5.877852 5.633203 35 H 2.759080 4.045828 5.007384 5.058859 4.098634 36 H 7.272075 8.294960 9.591127 10.017100 9.193421 37 H 8.274158 9.081171 10.453928 11.100048 10.457222 38 H 9.982896 10.554107 11.939674 12.772530 12.313092 39 H 8.090889 8.121514 9.406854 10.543303 10.526777 40 H 5.850895 6.085944 7.431133 8.438518 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726528 3.959723 4.887280 4.937909 4.012271 45 H 3.452593 4.467019 5.684715 6.104643 5.407499 46 H 3.330280 3.687995 4.792466 5.498566 5.264550 47 H 4.011962 4.752236 5.686134 6.010536 5.442424 48 H 2.666316 3.208599 3.972325 4.292067 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904161 4.871771 0.000000 35 H 2.818467 7.099683 4.746421 3.496036 0.000000 36 H 7.823057 8.658685 8.503191 5.196760 5.216682 37 H 9.077253 8.223386 9.177908 5.574802 6.812902 38 H 10.968038 8.931094 10.784761 6.955769 8.937268 39 H 9.386366 7.220487 9.367272 4.969297 8.062794 40 H 7.080903 6.347667 7.469340 2.716936 5.603334 41 H 3.370826 5.078909 4.003741 3.170894 4.529639 42 H 3.392104 7.810212 4.588058 6.932730 6.068777 43 H 2.137154 7.923262 3.976927 6.554194 4.568825 44 H 2.783439 5.160958 2.709675 3.634155 2.581674 45 H 4.090467 4.596334 3.803752 2.544772 3.047867 46 H 4.263417 7.280270 6.127754 2.638600 3.063296 47 H 4.439469 8.510899 6.752207 3.891695 2.521596 48 H 3.086874 7.768242 5.615345 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194103 8.743707 10.009860 7.271416 5.399504 42 H 11.085375 12.184608 13.843441 11.519464 9.460395 43 H 9.704451 11.105251 13.066672 11.492368 9.196632 44 H 5.979350 7.016377 8.971315 8.255891 6.075102 45 H 4.761622 5.418999 7.242097 6.629242 4.570245 46 H 5.819869 6.867583 8.431884 6.314230 3.971984 47 H 5.435434 7.015252 8.902932 7.514351 5.115257 48 H 6.733477 8.114480 9.912031 8.024163 5.638473 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956669 2.525685 0.000000 44 H 4.446835 5.933758 4.492454 0.000000 45 H 4.541892 7.159913 6.058744 1.774487 0.000000 46 H 3.526083 6.463854 6.099976 4.760913 4.392313 47 H 4.919925 6.935392 6.024049 4.927444 4.838893 48 H 3.562824 5.198336 4.597861 4.426216 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697535755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153766204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000014 0.000008 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2254 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2228 1103. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000447 -0.000003340 -0.000002289 2 9 -0.000000611 -0.000001271 -0.000001371 3 9 0.000002551 0.000003092 0.000001519 4 8 0.000000586 0.000001111 -0.000000069 5 7 -0.000001883 0.000000785 0.000001050 6 7 -0.000002436 0.000001433 0.000001574 7 7 -0.000002662 0.000002302 0.000002163 8 7 0.000000214 -0.000000831 -0.000000686 9 7 -0.000000232 0.000001539 0.000001279 10 6 -0.000002955 0.000002388 0.000002577 11 6 -0.000002705 0.000001364 0.000001672 12 6 -0.000001416 -0.000000337 0.000000296 13 6 0.000000022 0.000000001 -0.000000051 14 6 0.000000864 -0.000001400 -0.000001017 15 6 0.000002538 -0.000001152 -0.000001336 16 6 0.000000722 -0.000001870 -0.000001303 17 6 -0.000000404 -0.000002720 -0.000001793 18 6 -0.000000042 -0.000001831 -0.000001249 19 6 -0.000000341 0.000001331 0.000000722 20 6 -0.000000143 -0.000000894 -0.000000675 21 6 -0.000001029 -0.000001430 -0.000000814 22 6 -0.000000940 -0.000000786 -0.000000237 23 6 -0.000000203 0.000000344 0.000000351 24 6 0.000000600 0.000000908 0.000000532 25 6 0.000000613 0.000000341 0.000000065 26 6 0.000001172 0.000000104 0.000000165 27 6 0.000001255 0.000001522 0.000000907 28 6 0.000001726 0.000001939 0.000000989 29 6 0.000001507 0.000001191 0.000000528 30 6 0.000000643 0.000000067 -0.000000113 31 6 0.000000455 -0.000000349 -0.000000469 32 1 -0.000003158 0.000003143 0.000002998 33 1 -0.000002229 0.000000963 0.000001242 34 1 0.000000377 0.000000637 0.000000057 35 1 0.000000577 -0.000002138 -0.000001395 36 1 -0.000000970 -0.000003483 -0.000002189 37 1 -0.000001682 -0.000002315 -0.000001183 38 1 -0.000001705 -0.000001141 -0.000000383 39 1 0.000001203 0.000001857 0.000000982 40 1 0.000001279 0.000000619 0.000000207 41 1 0.000001717 0.000002080 0.000001104 42 1 0.000001773 0.000001587 0.000000661 43 1 0.000000452 -0.000000550 -0.000000532 44 1 -0.000001691 -0.000001091 -0.000000075 45 1 -0.000001767 -0.000000653 -0.000000072 46 1 0.000002926 -0.000000326 -0.000000982 47 1 0.000002983 -0.000001921 -0.000002098 48 1 0.000002896 -0.000000816 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001361 RMS 0.000000173 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 134 135 DE= -1.50D-11 DEPred=-2.32D-11 R= 6.48D-01 Trust test= 6.48D-01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.13060188D-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= 2.83018577D-03 Quartic linear search produced a step of -0.29948. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 -0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 -0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 -0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 -0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 -0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 -0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 -0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 -0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 0.00000 2.06579 R28 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 -0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 -0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 -0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 -0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 -0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 -0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 -0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 -0.00000 0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 -0.00000 0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 -0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 -0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 -0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 -0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 -0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 -0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 -0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 -0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 -0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 -0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 -0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90090 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 0.00000 -0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 -0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 -0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 -0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 -0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 0.00000 1.89299 A38 1.89336 -0.00000 -0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 -0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 -0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 -0.00000 -0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 -0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 -0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 -0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 -0.00000 -0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 -0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 -0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 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2.06467 A76 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 -0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 -0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 -0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14131 D3 0.00793 -0.00000 -0.00000 0.00000 0.00000 0.00793 D4 -3.10758 -0.00000 -0.00000 0.00000 0.00000 -3.10758 D5 1.24104 0.00000 -0.00000 0.00001 0.00001 1.24105 D6 -0.87300 0.00000 -0.00000 0.00001 0.00001 -0.87299 D7 -2.97821 0.00000 -0.00000 0.00001 0.00001 -2.97820 D8 0.01010 -0.00000 -0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 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Maximum Force 0.000001 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=-1.735694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996076 7.974815 6.693978 2 9 0 -2.038130 10.787586 2.824711 3 9 0 2.440941 9.512460 0.035165 4 8 0 1.047971 8.396782 4.481103 5 7 0 1.087939 11.138994 5.108311 6 7 0 2.083351 10.848648 5.971080 7 7 0 2.747602 12.428236 4.491609 8 7 0 -0.526355 7.362082 6.472247 9 7 0 3.815188 4.285594 11.925223 10 6 0 3.051648 11.648984 5.561540 11 6 0 1.503437 12.072356 4.231499 12 6 0 -0.148084 10.400042 5.135557 13 6 0 -0.088707 9.166197 4.191894 14 6 0 -1.387568 8.313191 4.362777 15 6 0 -1.368384 7.090112 3.438884 16 6 0 -1.515881 7.867166 5.790907 17 6 0 -2.201031 7.295028 8.054208 18 6 0 -0.886080 7.039126 7.760471 19 6 0 3.019295 4.756705 11.220314 20 6 0 0.115070 6.461039 8.663559 21 6 0 -0.087269 6.431133 10.051187 22 6 0 0.859989 5.870690 10.893295 23 6 0 2.038726 5.334178 10.354917 24 6 0 2.256657 5.367970 8.970764 25 6 0 1.300288 5.927577 8.137028 26 6 0 0.048404 9.649380 2.757046 27 6 0 1.189588 9.340265 2.017447 28 6 0 1.330594 9.824670 0.724672 29 6 0 0.366467 10.621245 0.122427 30 6 0 -0.777360 10.936642 0.850030 31 6 0 -0.915591 10.450052 2.140767 32 1 0 4.011448 11.675348 6.058976 33 1 0 0.873583 12.455472 3.441214 34 1 0 0.878919 7.970459 5.343519 35 1 0 -2.246652 8.942974 4.115813 36 1 0 -2.738708 7.101046 8.971629 37 1 0 -0.983898 6.867256 10.480751 38 1 0 0.701036 5.852578 11.966630 39 1 0 3.171240 4.953677 8.558860 40 1 0 1.460906 5.950215 7.064508 41 1 0 1.965239 8.729730 2.462910 42 1 0 0.512647 10.983693 -0.889371 43 1 0 -1.563618 11.555339 0.430261 44 1 0 -0.969568 11.061138 4.855772 45 1 0 -0.295180 10.072938 6.166293 46 1 0 -0.483372 6.483232 3.642212 47 1 0 -2.259494 6.476094 3.593538 48 1 0 -1.340521 7.402882 2.391829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878582 0.000000 3 F 8.733000 5.428590 0.000000 4 O 4.629166 4.240706 4.790769 0.000000 5 N 5.404215 3.887238 5.496639 2.813310 0.000000 6 N 5.880652 5.185554 6.094946 3.050195 1.348895 7 N 7.594289 5.326679 5.334387 4.375097 2.190194 8 N 2.554237 5.227242 7.407091 2.741124 4.327971 9 N 9.347170 12.623651 13.060712 8.942835 10.043768 10 C 7.166373 5.842780 5.956385 3.969746 2.078860 11 C 6.565003 4.021490 5.004118 3.712088 1.346330 12 C 4.052340 3.010394 5.788337 2.423202 1.440328 13 C 4.016542 2.880685 4.878260 1.402738 2.473104 14 C 2.852418 2.985215 5.901183 2.439844 3.830028 15 C 3.745359 3.807503 5.653674 2.938091 5.021350 16 C 1.737268 4.195225 7.175793 2.927356 4.236824 17 C 1.715935 6.290639 9.527328 4.953480 5.854205 18 C 2.542637 6.303959 8.767372 4.042034 5.266842 19 C 8.187102 11.508050 12.167961 7.909061 9.045459 20 C 3.981205 7.579408 9.442989 4.702164 5.955630 21 C 4.702655 8.660629 10.779941 6.014847 6.926550 22 C 6.077075 9.883168 11.561180 6.894395 7.827709 23 C 6.762001 10.152064 11.140786 6.697972 7.882053 24 C 6.290517 9.251562 9.851685 5.549026 7.041958 25 C 4.973160 7.936336 8.932674 4.418871 6.031342 26 C 5.250948 2.377754 3.626516 2.353828 2.971201 27 C 6.422941 3.628302 2.350528 2.641934 3.577597 28 C 7.600963 4.084810 1.343788 4.028587 4.582862 29 C 7.841911 3.621063 2.353818 4.940722 5.064349 30 C 6.917142 2.347579 3.612445 4.792433 4.653305 31 C 5.584527 1.357130 4.071725 3.680850 3.646243 32 H 7.950003 6.917079 6.590211 4.692640 3.120632 33 H 6.755074 3.411743 4.766456 4.193416 2.135012 34 H 4.103577 4.773864 5.744241 0.976776 3.184121 35 H 2.854103 2.261199 6.240956 3.359509 4.114250 36 H 2.453040 7.201805 10.606794 6.015205 6.772996 37 H 4.428904 8.665757 11.306498 6.516419 7.169614 38 H 6.780367 10.743929 12.600868 7.913688 8.667896 39 H 7.116238 9.698066 9.693772 5.743810 7.382722 40 H 4.909275 7.322519 7.941142 3.581926 5.557809 41 H 6.564029 4.515821 2.594784 2.241727 3.684068 42 H 8.880971 4.509914 2.595691 5.985036 6.027211 43 H 7.355694 2.558905 4.512865 5.762481 5.393352 44 H 4.124454 2.311247 6.104771 3.362980 2.074409 45 H 3.460550 3.835983 6.737301 2.730094 2.041768 46 H 4.225136 4.648983 5.544242 2.590448 5.127825 47 H 3.521569 4.385096 6.631412 3.926339 5.936538 48 H 4.645046 3.482854 4.929872 3.325326 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348830 0.000000 9 N 9.029106 11.077048 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762120 0.000000 11 C 2.204519 1.319944 5.597115 11.187996 2.084516 12 C 2.424593 3.593499 3.340514 9.959597 3.461156 13 C 3.273222 4.333056 2.940472 9.943091 4.231074 14 C 4.589386 5.835223 2.469040 10.024011 5.680773 15 C 5.696761 6.822400 3.159790 10.332120 6.695197 16 C 4.677197 6.377211 1.303263 8.881317 5.934398 17 C 5.943364 7.970628 2.304699 7.761207 7.263675 18 C 5.150912 7.275411 1.375945 6.857771 6.449170 19 C 8.095815 10.207922 6.473312 1.162879 8.917751 20 C 5.511324 7.742276 2.454619 5.390908 6.720178 21 C 6.393223 8.655094 3.724013 4.831616 7.565428 22 C 7.106678 9.356606 4.867429 3.508648 8.162087 23 C 7.044813 9.230739 5.076137 2.592529 7.992450 24 C 6.250278 8.375632 4.238423 3.511323 7.190686 25 C 5.433365 7.592256 2.857608 4.834383 6.514207 26 C 3.988643 4.244576 4.400545 11.270064 4.569801 27 C 4.324956 4.252581 5.167486 11.428364 4.621476 28 C 5.398145 4.793358 6.522823 12.739973 5.448434 29 C 6.099685 5.293843 7.193017 13.832576 6.152267 30 C 5.866564 5.283115 6.667069 13.710866 6.112860 31 C 4.880966 4.781072 5.333740 12.494654 5.373835 32 H 2.099694 2.149602 6.274290 9.437152 1.081367 33 H 3.231972 2.148492 6.090124 12.139949 3.144864 34 H 3.182524 4.908106 1.902353 8.094364 4.277830 35 H 5.081588 6.101708 3.318346 10.928128 6.122467 36 H 6.804415 8.862795 3.348067 7.720365 8.114227 37 H 6.752528 8.984343 4.064764 5.637615 7.959221 38 H 7.925788 10.163840 5.828665 3.486416 8.952591 39 H 6.529226 8.520037 4.881248 3.491906 7.336577 40 H 5.057437 7.088029 2.508655 5.651563 6.104535 41 H 4.100125 4.290298 4.914599 10.616404 4.393613 42 H 7.039257 6.003055 8.269764 14.831896 6.964437 43 H 6.670867 5.986912 7.427308 14.625830 6.902135 44 H 3.257205 3.977301 4.061090 10.898580 4.124785 45 H 2.509431 4.196488 2.737844 9.140774 3.748454 46 H 5.573917 6.819365 2.963666 9.587257 6.547151 47 H 6.605471 7.829785 3.475012 10.541206 7.670727 48 H 6.033842 6.809994 4.161050 11.277607 6.882412 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744098 2.547245 1.563285 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406631 2.952256 2.506222 1.501652 2.481447 17 C 7.152556 4.730141 4.783373 3.914721 4.694306 18 C 6.595214 4.327883 4.230245 3.663203 4.348716 19 C 10.230353 8.882782 8.860134 8.893528 9.232940 20 C 7.284065 5.294506 5.230219 4.917836 5.467504 21 C 8.259692 6.318177 6.466211 6.131144 6.767426 22 C 9.124375 7.394781 7.527892 7.325639 7.875334 23 C 9.120627 7.595185 7.562617 7.517962 7.907163 24 C 8.244803 6.768556 6.539484 6.571777 6.834354 25 C 7.283731 5.577594 5.289805 5.211592 5.526830 26 C 3.187781 2.501882 1.520215 2.534914 3.003671 27 C 3.530559 3.554588 2.528351 3.632793 3.691462 28 C 4.168909 4.687584 3.803897 4.786312 4.704172 29 C 4.503654 5.044320 4.345678 5.136567 5.145628 30 C 4.233936 4.364593 3.844058 4.426539 4.674106 31 C 3.585349 3.091979 2.557175 3.118696 3.630333 32 H 3.128483 4.447563 5.156850 6.582596 7.538691 33 H 1.080761 2.852962 3.508398 4.808386 5.814938 34 H 4.295599 2.645914 1.921543 2.493248 3.074576 35 H 4.885651 2.750802 2.170793 1.093454 2.159325 36 H 8.073324 5.684203 5.842364 4.953422 5.699928 37 H 8.504884 6.461444 6.755458 6.299467 7.055876 38 H 9.957999 8.250091 8.488243 8.260476 8.862079 39 H 8.496070 7.238771 6.887885 7.048133 7.168452 40 H 6.745989 5.109860 4.582112 4.582228 4.738080 41 H 3.809766 3.794617 2.720034 3.876122 3.841083 42 H 5.328242 6.089085 5.429933 6.190917 6.118172 43 H 4.911572 5.047598 4.693958 5.099725 5.387780 44 H 2.743727 1.090946 2.192591 2.822938 4.235053 45 H 3.313023 1.091353 2.182443 2.746396 4.181839 46 H 5.960955 4.205223 2.766986 2.164610 1.092196 47 H 6.773832 4.715214 3.508133 2.174146 1.093167 48 H 5.768577 4.234728 2.813637 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033517 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423868 23 C 6.315176 5.207085 4.265265 1.429651 2.798385 24 C 5.530779 4.942126 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481440 3.719218 1.402341 26 C 3.850660 6.217947 5.720222 10.217209 6.712441 27 C 4.871199 7.219541 6.525792 10.442682 7.322249 28 C 6.131964 8.520186 7.885136 11.776862 8.707321 29 C 6.577222 8.976020 8.528785 12.829397 9.503760 30 C 5.863392 8.196852 7.934523 12.654999 9.048685 31 C 4.511670 6.824611 6.573915 11.416466 7.715005 32 H 6.717550 7.858947 6.955244 8.688578 7.011037 33 H 5.681826 7.573847 7.147671 11.153004 7.986330 34 H 2.438420 4.158141 3.134367 7.031795 3.726188 35 H 2.120691 4.269516 4.331203 9.784119 5.693832 36 H 3.492741 1.080919 2.214264 6.611135 2.940844 37 H 4.824672 2.748183 2.727459 4.585514 2.162159 38 H 6.863879 5.080324 4.649581 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024650 2.679260 4.596060 2.151553 41 H 4.892625 7.118904 6.249185 9.674093 6.856977 42 H 7.645507 10.047781 9.609152 13.845690 10.576906 43 H 6.507028 8.756775 8.636388 13.551743 9.826346 44 H 3.372595 5.092159 4.961938 9.806340 6.069316 45 H 2.548814 3.861772 3.477727 8.049299 4.410268 46 H 2.756490 4.803652 4.175074 8.525092 5.056930 47 H 2.704898 4.535598 4.423415 9.433431 5.598561 48 H 3.435119 5.728407 5.400106 10.195705 6.506951 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973707 9.007536 8.961584 7.862388 6.660573 27 C 8.639119 9.535578 9.288873 8.078761 7.007707 28 C 10.025483 10.920454 10.649300 9.419013 8.374441 29 C 10.786250 11.782314 11.638444 10.462447 9.334686 30 C 10.268258 11.367144 11.386871 10.303480 9.083374 31 C 8.911373 10.036432 10.117925 9.085129 7.830583 32 H 7.761379 8.185131 7.909309 7.165250 6.686221 33 H 8.994867 9.944498 9.993482 9.095136 8.052711 34 H 5.046303 5.933751 5.780072 4.672046 3.486346 35 H 6.797128 8.063771 8.385362 7.525357 6.151713 36 H 2.940129 4.261125 5.278179 5.287459 4.288015 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190133 8.970344 8.591795 7.330656 6.363162 42 H 11.865138 12.848916 12.675959 11.480426 10.375960 43 H 10.999968 12.151715 12.254734 11.216872 9.963328 44 H 7.014823 8.169438 8.490495 7.730062 6.501718 45 H 5.329013 6.429452 6.741479 6.042653 4.859355 46 H 6.421414 7.399866 7.262349 6.094672 4.867603 47 H 6.813355 7.961415 8.092893 7.109017 5.797949 48 H 7.821809 8.914302 8.894359 7.769359 6.492896 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396482 2.382984 2.727961 2.397223 1.386319 32 H 5.541932 5.454307 6.250343 7.045541 7.114175 33 H 3.003858 3.439692 3.809144 3.825690 3.427345 34 H 3.193490 3.610490 4.997585 5.877847 5.633201 35 H 2.759083 4.045828 5.007386 5.058865 4.098643 36 H 7.272072 8.294953 9.591123 10.017100 9.193425 37 H 8.274145 9.081152 10.453910 11.100036 10.457215 38 H 9.982889 10.554093 11.939659 12.772520 12.313089 39 H 8.090907 8.121526 9.406862 10.543315 10.526793 40 H 5.850915 6.085957 7.431144 8.438531 8.276112 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959728 4.887288 4.937920 4.012283 45 H 3.452595 4.467019 5.684717 6.104648 5.407507 46 H 3.330285 3.687993 4.792465 5.498570 5.264558 47 H 4.011964 4.752231 5.686131 6.010537 5.442431 48 H 2.666317 3.208593 3.972320 4.292069 3.896378 31 32 33 34 35 31 C 0.000000 32 H 6.413223 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904163 4.871769 0.000000 35 H 2.818477 7.099688 4.746430 3.496033 0.000000 36 H 7.823060 8.658659 8.503177 5.196757 5.216682 37 H 9.077247 8.223340 9.177880 5.574791 6.812898 38 H 10.968036 8.931060 10.784744 6.955764 8.937267 39 H 9.386386 7.220541 9.367308 4.969318 8.062798 40 H 7.080924 6.347717 7.469376 2.716965 5.603338 41 H 3.370826 5.078910 4.003742 3.170882 4.529635 42 H 3.392104 7.810219 4.588068 6.932723 6.068783 43 H 2.137154 7.923269 3.976937 6.554194 4.568837 44 H 2.783450 5.160957 2.709677 3.634158 2.581686 45 H 4.090474 4.596333 3.803752 2.544775 3.047873 46 H 4.263427 7.280262 6.127755 2.638584 3.063296 47 H 4.439477 8.510895 6.752210 3.891683 2.521594 48 H 3.086882 7.768237 5.615348 3.736380 2.482958 36 37 38 39 40 36 H 0.000000 37 H 2.326255 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753764 4.299854 4.961626 2.480206 0.000000 41 H 8.194092 8.743683 10.009840 7.271425 5.399515 42 H 11.085376 12.184595 13.843431 11.519473 9.460406 43 H 9.704459 11.105248 13.066673 11.492386 9.196651 44 H 5.979337 7.016355 8.971305 8.255921 6.075134 45 H 4.761605 5.418974 7.242085 6.629274 4.570282 46 H 5.819872 6.867577 8.431873 6.314203 3.971956 47 H 5.435446 7.015259 8.902931 7.514323 5.115228 48 H 6.733483 8.114477 9.912023 8.024142 5.638454 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933770 4.492468 0.000000 45 H 4.541888 7.159919 6.058754 1.774487 0.000000 46 H 3.526075 6.463857 6.099986 4.760918 4.392310 47 H 4.919915 6.935393 6.024059 4.927451 4.838893 48 H 3.562812 5.198337 4.597871 4.426225 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738683 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693436818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3149667558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000005 0.000008 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1355 727. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000361 -0.000003401 -0.000002228 2 9 -0.000000228 -0.000001654 -0.000000877 3 9 0.000002591 0.000003073 0.000001496 4 8 0.000000743 0.000000571 0.000000573 5 7 -0.000002122 0.000000935 0.000001040 6 7 -0.000002329 0.000001401 0.000001743 7 7 -0.000002848 0.000002384 0.000002399 8 7 0.000000372 -0.000000823 -0.000000902 9 7 -0.000000264 0.000001614 0.000001241 10 6 -0.000002946 0.000002384 0.000002269 11 6 -0.000002291 0.000001277 0.000001525 12 6 -0.000001494 -0.000000554 0.000000078 13 6 0.000000023 -0.000000019 -0.000000256 14 6 0.000000916 -0.000001294 -0.000001168 15 6 0.000002479 -0.000001052 -0.000001399 16 6 0.000000521 -0.000001658 -0.000001380 17 6 -0.000000508 -0.000002662 -0.000001897 18 6 -0.000000183 -0.000001827 -0.000000931 19 6 -0.000000256 0.000001178 0.000000815 20 6 -0.000000110 -0.000000859 -0.000000645 21 6 -0.000001076 -0.000001515 -0.000000763 22 6 -0.000000954 -0.000000744 -0.000000252 23 6 -0.000000222 0.000000383 0.000000335 24 6 0.000000630 0.000000879 0.000000569 25 6 0.000000676 0.000000412 0.000000066 26 6 0.000000628 0.000000355 0.000000062 27 6 0.000001485 0.000001574 0.000000665 28 6 0.000001739 0.000001959 0.000001024 29 6 0.000001501 0.000001218 0.000000410 30 6 0.000000753 0.000000036 -0.000000153 31 6 0.000000269 -0.000000399 -0.000000183 32 1 -0.000003214 0.000003150 0.000002999 33 1 -0.000002253 0.000000954 0.000001246 34 1 0.000000626 0.000000596 0.000000217 35 1 0.000000504 -0.000001832 -0.000001507 36 1 -0.000000913 -0.000003475 -0.000002262 37 1 -0.000001664 -0.000002325 -0.000001183 38 1 -0.000001694 -0.000001131 -0.000000376 39 1 0.000001221 0.000001829 0.000000968 40 1 0.000001277 0.000000600 0.000000115 41 1 0.000001682 0.000002134 0.000001030 42 1 0.000001772 0.000001592 0.000000656 43 1 0.000000442 -0.000000555 -0.000000510 44 1 -0.000001959 -0.000000996 -0.000000296 45 1 -0.000001812 -0.000000688 -0.000000007 46 1 0.000002951 -0.000000327 -0.000000989 47 1 0.000002994 -0.000001888 -0.000002073 48 1 0.000002905 -0.000000813 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003475 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000067 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= 1.05D-11 DEPred=-1.74D-12 R=-6.03D+00 Trust test=-6.03D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.22327731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 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 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.398515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996084 7.974794 6.693971 2 9 0 -2.038125 10.787587 2.824722 3 9 0 2.440937 9.512464 0.035161 4 8 0 1.047967 8.396768 4.481098 5 7 0 1.087950 11.138984 5.108307 6 7 0 2.083366 10.848633 5.971071 7 7 0 2.747616 12.428220 4.491599 8 7 0 -0.526357 7.362088 6.472249 9 7 0 3.815194 4.285621 11.925233 10 6 0 3.051663 11.648966 5.561526 11 6 0 1.503448 12.072346 4.231494 12 6 0 -0.148075 10.400036 5.135557 13 6 0 -0.088706 9.166190 4.191893 14 6 0 -1.387573 8.313195 4.362778 15 6 0 -1.368403 7.090120 3.438879 16 6 0 -1.515884 7.867165 5.790907 17 6 0 -2.201039 7.295011 8.054202 18 6 0 -0.886084 7.039121 7.760470 19 6 0 3.019300 4.756728 11.220322 20 6 0 0.115068 6.461040 8.663560 21 6 0 -0.087285 6.431108 10.051186 22 6 0 0.859975 5.870673 10.893296 23 6 0 2.038729 5.334193 10.354923 24 6 0 2.256674 5.368009 8.970773 25 6 0 1.300303 5.927611 8.137034 26 6 0 0.048404 9.649376 2.757046 27 6 0 1.189587 9.340262 2.017445 28 6 0 1.330592 9.824673 0.724672 29 6 0 0.366465 10.621252 0.122431 30 6 0 -0.777359 10.936649 0.850037 31 6 0 -0.915589 10.450053 2.140773 32 1 0 4.011466 11.675325 6.058959 33 1 0 0.873591 12.455466 3.441214 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246652 8.942987 4.115820 36 1 0 -2.738718 7.101021 8.971620 37 1 0 -0.983929 6.867205 10.480747 38 1 0 0.701011 5.852542 11.966629 39 1 0 3.171269 4.953741 8.558872 40 1 0 1.460931 5.950265 7.064517 41 1 0 1.965238 8.729724 2.462903 42 1 0 0.512644 10.983704 -0.889365 43 1 0 -1.563617 11.555349 0.430274 44 1 0 -0.969558 11.061135 4.855774 45 1 0 -0.295169 10.072932 6.166293 46 1 0 -0.483394 6.483232 3.642200 47 1 0 -2.259516 6.476107 3.593537 48 1 0 -1.340545 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878583 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240703 4.790773 0.000000 5 N 5.404236 3.887234 5.496631 2.813315 0.000000 6 N 5.880676 5.185550 6.094935 3.050199 1.348895 7 N 7.594310 5.326676 5.334372 4.375103 2.190194 8 N 2.554237 5.227231 7.407095 2.741120 4.327964 9 N 9.347172 12.623637 13.060715 8.942830 10.043751 10 C 7.166395 5.842775 5.956370 3.969750 2.078860 11 C 6.565022 4.021487 5.004108 3.712094 1.346330 12 C 4.052359 3.010389 5.788333 2.423203 1.440328 13 C 4.016549 2.880680 4.878260 1.402739 2.473105 14 C 2.852417 2.985205 5.901187 2.439844 3.830028 15 C 3.745346 3.807490 5.653683 2.938094 5.021351 16 C 1.737269 4.195218 7.175796 2.927355 4.236826 17 C 1.715935 6.290635 9.527333 4.953482 5.854219 18 C 2.542637 6.303951 8.767377 4.042034 5.266845 19 C 8.187103 11.508037 12.167965 7.909057 9.045443 20 C 3.981206 7.579398 9.442994 4.702162 5.955626 21 C 4.702656 8.660627 10.779954 6.014855 6.926566 22 C 6.077076 9.883163 11.561192 6.894401 7.827718 23 C 6.762003 10.152052 11.140790 6.697969 7.882040 24 C 6.290519 9.251544 9.851681 5.549011 7.041925 25 C 4.973161 7.936317 8.932669 4.418855 6.031310 26 C 5.250953 2.377753 3.626516 2.353829 2.971198 27 C 6.422946 3.628301 2.350528 2.641936 3.577592 28 C 7.600968 4.084809 1.343788 4.028589 4.582854 29 C 7.841914 3.621063 2.353818 4.940724 5.064341 30 C 6.917144 2.347579 3.612445 4.792433 4.653298 31 C 5.584530 1.357130 4.071725 3.680850 3.646239 32 H 7.950027 6.917074 6.590195 4.692644 3.120632 33 H 6.755090 3.411741 4.766448 4.193423 2.135012 34 H 4.103581 4.773858 5.744247 0.976776 3.184119 35 H 2.854103 2.261187 6.240960 3.359508 4.114244 36 H 2.453039 7.201802 10.606799 6.015208 6.773014 37 H 4.428905 8.665763 11.306519 6.516437 7.169651 38 H 6.780368 10.743928 12.600885 7.913699 8.667916 39 H 7.116240 9.698042 9.693761 5.743787 7.382672 40 H 4.909278 7.322495 7.941128 3.581894 5.557758 41 H 6.564036 4.515820 2.594784 2.241731 3.684065 42 H 8.880974 4.509914 2.595691 5.985039 6.027202 43 H 7.355694 2.558906 4.512865 5.762481 5.393345 44 H 4.124473 2.311242 6.104766 3.362981 2.074409 45 H 3.460574 3.835978 6.737298 2.730096 2.041769 46 H 4.225124 4.648970 5.544248 2.590451 5.127828 47 H 3.521546 4.385083 6.631423 3.926340 5.936538 48 H 4.645033 3.482840 4.929885 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383814 6.348824 0.000000 9 N 9.029086 11.077029 7.618973 0.000000 10 C 1.321310 1.358097 5.657647 9.762099 0.000000 11 C 2.204519 1.319944 5.597108 11.187979 2.084516 12 C 2.424593 3.593499 3.340505 9.959582 3.461156 13 C 3.273222 4.333057 2.940467 9.943085 4.231074 14 C 4.589386 5.835222 2.469041 10.024014 5.680773 15 C 5.696764 6.822401 3.159801 10.332139 6.695199 16 C 4.677200 6.377214 1.303263 8.881318 5.934401 17 C 5.943382 7.970644 2.304699 7.761209 7.263693 18 C 5.150918 7.275416 1.375945 6.857772 6.449176 19 C 8.095796 10.207905 6.473313 1.162879 8.917733 20 C 5.511321 7.742274 2.454619 5.390909 6.720177 21 C 6.393245 8.655115 3.724016 4.831616 7.565453 22 C 7.106691 9.356620 4.867431 3.508647 8.162103 23 C 7.044799 9.230726 5.076138 2.592529 7.992436 24 C 6.250238 8.375596 4.238423 3.511323 7.190645 25 C 5.433327 7.592222 2.857607 4.834383 6.514170 26 C 3.988639 4.244572 4.400542 11.270059 4.569796 27 C 4.324949 4.252573 5.167487 11.428363 4.621467 28 C 5.398136 4.793345 6.522824 12.739974 5.448421 29 C 6.099676 5.293830 7.193016 13.832574 6.152255 30 C 5.866556 5.283105 6.667065 13.710860 6.112850 31 C 4.880961 4.781067 5.333734 12.494646 5.373829 32 H 2.099694 2.149602 6.274285 9.437130 1.081367 33 H 3.231972 2.148492 6.090118 12.139933 3.144863 34 H 3.182520 4.908105 1.902350 8.094360 4.277827 35 H 5.081584 6.101702 3.318345 10.928127 6.122461 36 H 6.804438 8.862815 3.348067 7.720368 8.114250 37 H 6.752573 8.984387 4.064768 5.637615 7.959269 38 H 7.925814 10.163868 5.828668 3.486415 8.952621 39 H 6.529165 8.519979 4.881246 3.491907 7.336513 40 H 5.057376 7.087973 2.508652 5.651563 6.104473 41 H 4.100119 4.290291 4.914603 10.616406 4.393604 42 H 7.039247 6.003040 8.269764 14.831894 6.964423 43 H 6.670860 5.986902 7.427302 14.625822 6.902125 44 H 3.257205 3.977301 4.061079 10.898563 4.124785 45 H 2.509432 4.196489 2.737834 9.140757 3.748454 46 H 5.573923 6.819369 2.963682 9.587284 6.547156 47 H 6.605473 7.829786 3.475024 10.541229 7.670729 48 H 6.033845 6.809994 4.161060 11.277628 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152570 4.730152 4.783377 3.914721 4.694302 18 C 6.595217 4.327883 4.230245 3.663204 4.348722 19 C 10.230337 8.882767 8.860128 8.893531 9.232958 20 C 7.284062 5.294501 5.230217 4.917838 5.467515 21 C 8.259709 6.318187 6.466218 6.131148 6.767433 22 C 9.124385 7.394785 7.527896 7.325643 7.875344 23 C 9.120614 7.595173 7.562613 7.517965 7.907179 24 C 8.244770 6.768529 6.539470 6.571778 6.834376 25 C 7.283700 5.577567 5.289790 5.211593 5.526851 26 C 3.187779 2.501881 1.520215 2.534913 3.003670 27 C 3.530553 3.554586 2.528351 3.632796 3.691468 28 C 4.168899 4.687580 3.803897 4.786314 4.704177 29 C 4.503644 5.044315 4.345677 5.136567 5.145629 30 C 4.233928 4.364588 3.844056 4.426536 4.674101 31 C 3.585344 3.091975 2.557173 3.118691 3.630326 32 H 3.128483 4.447562 5.156849 6.582595 7.538694 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295598 2.645909 1.921543 2.493252 3.074588 35 H 4.885644 2.750796 2.170792 1.093455 2.159325 36 H 8.073341 5.684216 5.842369 4.953421 5.699921 37 H 8.504922 6.461471 6.755475 6.299473 7.055878 38 H 9.958020 8.250102 8.488252 8.260481 8.862087 39 H 8.496020 7.238733 6.887864 7.048133 7.168477 40 H 6.745939 5.109818 4.582086 4.582227 4.738106 41 H 3.809762 3.794616 2.720036 3.876127 3.841093 42 H 5.328230 6.089080 5.429932 6.190917 6.118173 43 H 4.911563 5.047593 4.693956 5.099720 5.387772 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715212 3.508133 2.174146 1.093167 48 H 5.768576 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759572 2.452700 2.423958 25 C 4.146938 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217949 5.720223 10.217204 6.712439 27 C 4.871201 7.219546 6.525795 10.442681 7.322251 28 C 6.131965 8.520189 7.885139 11.776862 8.707323 29 C 6.577222 8.976021 8.528786 12.829395 9.503760 30 C 5.863390 8.196852 7.934521 12.654993 9.048681 31 C 4.511667 6.824611 6.573912 11.416458 7.715000 32 H 6.717553 7.858967 6.955251 8.688559 7.011036 33 H 5.681827 7.573857 7.147673 11.152989 7.986326 34 H 2.438421 4.158144 3.134368 7.031790 3.726186 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492740 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863882 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882001 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674096 6.856982 42 H 7.645507 10.047783 9.609153 13.845688 10.576906 43 H 6.507025 8.756774 8.636385 13.551735 9.826341 44 H 3.372593 5.092168 4.961937 9.806325 6.069309 45 H 2.548817 3.861786 3.477728 8.049282 4.410261 46 H 2.756492 4.803650 4.175084 8.525117 5.056947 47 H 2.704897 4.535588 4.423419 9.433452 5.598573 48 H 3.435119 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961580 7.862376 6.660560 27 C 8.639130 9.535587 9.288874 8.078752 7.007698 28 C 10.025493 10.920463 10.649301 9.419005 8.374433 29 C 10.786258 11.782321 11.638443 10.462437 9.334677 30 C 10.268263 11.367146 11.386865 10.303467 9.083362 31 C 8.911376 10.036433 10.117918 9.085115 7.830569 32 H 7.761407 8.185150 7.909295 7.165206 6.686181 33 H 8.994882 9.944506 9.993470 9.095107 8.052683 34 H 5.046311 5.933755 5.780068 4.672033 3.486330 35 H 6.797129 8.063771 8.385361 7.525355 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146169 1.084716 41 H 8.190147 8.970356 8.591798 7.330649 6.363155 42 H 11.865146 12.848923 12.675958 11.480417 10.375952 43 H 10.999970 12.151715 12.254727 11.216859 9.963315 44 H 7.014831 8.169440 8.490482 7.730036 6.501692 45 H 5.329023 6.429455 6.741465 6.042624 4.859325 46 H 6.421427 7.399883 7.262372 6.094702 4.867631 47 H 6.813358 7.961423 8.092912 7.109045 5.797976 48 H 7.821817 8.914313 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541927 5.454297 6.250329 7.045528 7.114165 33 H 3.003858 3.439690 3.809137 3.825681 3.427337 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759082 4.045830 5.007388 5.058865 4.098640 36 H 7.272076 8.294958 9.591127 10.017102 9.193425 37 H 8.274161 9.081171 10.453929 11.100052 10.457228 38 H 9.982898 10.554106 11.939673 12.772531 12.313095 39 H 8.090887 8.121509 9.406847 10.543299 10.526775 40 H 5.850893 6.085938 7.431128 8.438515 8.276093 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887283 4.937914 4.012277 45 H 3.452594 4.467018 5.684714 6.104645 5.407503 46 H 3.330281 3.687996 4.792467 5.498567 5.264552 47 H 4.011963 4.752238 5.686137 6.010539 5.442427 48 H 2.666318 3.208602 3.972328 4.292071 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985632 4.160224 0.000000 34 H 4.430153 4.904160 4.871770 0.000000 35 H 2.818472 7.099683 4.746422 3.496034 0.000000 36 H 7.823060 8.658685 8.503190 5.196760 5.216680 37 H 9.077259 8.223393 9.177912 5.574806 6.812902 38 H 10.968042 8.931096 10.784762 6.955773 8.937268 39 H 9.386365 7.220470 9.367264 4.969298 8.062795 40 H 7.080903 6.347651 7.469333 2.716934 5.603335 41 H 3.370826 5.078900 4.003741 3.170888 4.529639 42 H 3.392104 7.810204 4.588058 6.932726 6.068783 43 H 2.137154 7.923259 3.976928 6.554193 4.568832 44 H 2.783445 5.160957 2.709675 3.634153 2.581676 45 H 4.090471 4.596334 3.803751 2.544770 3.047868 46 H 4.263419 7.280269 6.127755 2.638600 3.063297 47 H 4.439472 8.510898 6.752207 3.891693 2.521595 48 H 3.086875 7.768241 5.615346 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743705 10.009857 7.271409 5.399496 42 H 11.085378 12.184611 13.843442 11.519459 9.460391 43 H 9.704457 11.105258 13.066677 11.492367 9.196632 44 H 5.979349 7.016379 8.971315 8.255885 6.075097 45 H 4.761622 5.419003 7.242096 6.629234 4.570238 46 H 5.819868 6.867584 8.431886 6.314236 3.971991 47 H 5.435433 7.015251 8.902933 7.514359 5.115266 48 H 6.733477 8.114480 9.912033 8.024168 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933763 4.492461 0.000000 45 H 4.541888 7.159915 6.058749 1.774487 0.000000 46 H 3.526083 6.463855 6.099977 4.760915 4.392314 47 H 4.919926 6.935396 6.024053 4.927445 4.838894 48 H 3.562827 5.198339 4.597863 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697627777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153858317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000010 -0.000009 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 476. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2389 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 476. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1355 727. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000264 -0.000003197 -0.000002182 2 9 -0.000000541 -0.000001373 -0.000001094 3 9 0.000002447 0.000003117 0.000001580 4 8 0.000000705 0.000001070 0.000000249 5 7 -0.000002188 0.000000644 0.000001072 6 7 -0.000002409 0.000001495 0.000001493 7 7 -0.000002914 0.000002309 0.000002445 8 7 0.000000369 -0.000001057 -0.000000792 9 7 -0.000000268 0.000001691 0.000001214 10 6 -0.000002656 0.000002429 0.000002507 11 6 -0.000002497 0.000001327 0.000001466 12 6 -0.000001359 -0.000000230 0.000000154 13 6 0.000000202 -0.000000148 -0.000000083 14 6 0.000000856 -0.000001312 -0.000001103 15 6 0.000002469 -0.000001098 -0.000001388 16 6 0.000000353 -0.000001844 -0.000001215 17 6 -0.000000515 -0.000002937 -0.000001814 18 6 -0.000000070 -0.000001481 -0.000001173 19 6 -0.000000091 0.000000922 0.000000996 20 6 -0.000000213 -0.000000898 -0.000000597 21 6 -0.000001012 -0.000001364 -0.000000761 22 6 -0.000001246 -0.000000654 -0.000000219 23 6 -0.000000232 0.000000463 0.000000313 24 6 0.000000602 0.000000960 0.000000273 25 6 0.000000600 0.000000246 -0.000000016 26 6 0.000000887 0.000000329 0.000000108 27 6 0.000001360 0.000001525 0.000000789 28 6 0.000001843 0.000001936 0.000000810 29 6 0.000001457 0.000001235 0.000000569 30 6 0.000000694 0.000000055 -0.000000170 31 6 0.000000478 -0.000000383 -0.000000545 32 1 -0.000003152 0.000003134 0.000003026 33 1 -0.000002240 0.000000925 0.000001212 34 1 0.000000562 0.000000455 0.000000279 35 1 0.000000503 -0.000002113 -0.000001456 36 1 -0.000000955 -0.000003525 -0.000002206 37 1 -0.000001652 -0.000002289 -0.000001183 38 1 -0.000001677 -0.000001118 -0.000000323 39 1 0.000001279 0.000001793 0.000000968 40 1 0.000001293 0.000000633 0.000000140 41 1 0.000001705 0.000002110 0.000001092 42 1 0.000001780 0.000001570 0.000000671 43 1 0.000000448 -0.000000572 -0.000000512 44 1 -0.000001837 -0.000001069 -0.000000189 45 1 -0.000001800 -0.000000722 -0.000000076 46 1 0.000002970 -0.000000313 -0.000000960 47 1 0.000003012 -0.000001884 -0.000002081 48 1 0.000002912 -0.000000793 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003525 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000078 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= -4.77D-11 DEPred=-1.40D-11 R= 3.41D+00 Trust test= 3.41D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.71997680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.994740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996079 7.974808 6.693977 2 9 0 -2.038129 10.787583 2.824710 3 9 0 2.440948 9.512465 0.035171 4 8 0 1.047968 8.396776 4.481102 5 7 0 1.087940 11.138991 5.108310 6 7 0 2.083355 10.848644 5.971076 7 7 0 2.747601 12.428234 4.491605 8 7 0 -0.526357 7.362082 6.472247 9 7 0 3.815192 4.285601 11.925223 10 6 0 3.051651 11.648982 5.561533 11 6 0 1.503436 12.072354 4.231497 12 6 0 -0.148082 10.400038 5.135558 13 6 0 -0.088708 9.166193 4.191895 14 6 0 -1.387572 8.313192 4.362778 15 6 0 -1.368395 7.090115 3.438881 16 6 0 -1.515884 7.867164 5.790907 17 6 0 -2.201034 7.295023 8.054208 18 6 0 -0.886082 7.039125 7.760471 19 6 0 3.019298 4.756711 11.220314 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087271 6.431130 10.051187 22 6 0 0.859988 5.870690 10.893295 23 6 0 2.038728 5.334182 10.354917 24 6 0 2.256661 5.367977 8.970764 25 6 0 1.300290 5.927584 8.137028 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189591 9.340265 2.017450 28 6 0 1.330599 9.824672 0.724676 29 6 0 0.366473 10.621247 0.122430 30 6 0 -0.777356 10.936642 0.850031 31 6 0 -0.915589 10.450050 2.140767 32 1 0 4.011452 11.675345 6.058968 33 1 0 0.873580 12.455471 3.441215 34 1 0 0.878917 7.970456 5.343520 35 1 0 -2.246653 8.942979 4.115818 36 1 0 -2.738710 7.101040 8.971628 37 1 0 -0.983902 6.867248 10.480751 38 1 0 0.701035 5.852575 11.966630 39 1 0 3.171245 4.953688 8.558860 40 1 0 1.460908 5.950223 7.064508 41 1 0 1.965242 8.729730 2.462913 42 1 0 0.512654 10.983697 -0.889367 43 1 0 -1.563614 11.555339 0.430262 44 1 0 -0.969568 11.061134 4.855776 45 1 0 -0.295174 10.072933 6.166294 46 1 0 -0.483383 6.483233 3.642204 47 1 0 -2.259505 6.476098 3.593538 48 1 0 -1.340536 7.402887 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629167 4.240706 4.790769 0.000000 5 N 5.404222 3.887239 5.496632 2.813313 0.000000 6 N 5.880662 5.185555 6.094934 3.050198 1.348895 7 N 7.594295 5.326678 5.334375 4.375102 2.190194 8 N 2.554237 5.227240 7.407091 2.741122 4.327970 9 N 9.347171 12.623648 13.060705 8.942831 10.043763 10 C 7.166381 5.842779 5.956370 3.969750 2.078860 11 C 6.565009 4.021489 5.004110 3.712092 1.346330 12 C 4.052346 3.010397 5.788334 2.423202 1.440328 13 C 4.016544 2.880685 4.878260 1.402738 2.473105 14 C 2.852418 2.985212 5.901187 2.439844 3.830029 15 C 3.745355 3.807495 5.653682 2.938094 5.021351 16 C 1.737269 4.195225 7.175795 2.927356 4.236826 17 C 1.715935 6.290641 9.527329 4.953479 5.854208 18 C 2.542637 6.303959 8.767372 4.042032 5.266842 19 C 8.187102 11.508048 12.167955 7.909058 9.045454 20 C 3.981205 7.579407 9.442987 4.702161 5.955628 21 C 4.702655 8.660629 10.779939 6.014846 6.926551 22 C 6.077075 9.883167 11.561177 6.894394 7.827708 23 C 6.762002 10.152062 11.140781 6.697969 7.882049 24 C 6.290517 9.251558 9.851678 5.549020 7.041950 25 C 4.973159 7.936332 8.932669 4.418865 6.031334 26 C 5.250951 2.377754 3.626516 2.353827 2.971199 27 C 6.422944 3.628302 2.350528 2.641933 3.577591 28 C 7.600967 4.084810 1.343788 4.028586 4.582855 29 C 7.841915 3.621063 2.353818 4.940722 5.064343 30 C 6.917146 2.347579 3.612445 4.792432 4.653301 31 C 5.584531 1.357130 4.071725 3.680850 3.646242 32 H 7.950013 6.917079 6.590195 4.692645 3.120632 33 H 6.755077 3.411741 4.766452 4.193421 2.135012 34 H 4.103578 4.773864 5.744241 0.976776 3.184122 35 H 2.854102 2.261196 6.240962 3.359509 4.114247 36 H 2.453040 7.201807 10.606795 6.015204 6.773000 37 H 4.428905 8.665759 11.306499 6.516421 7.169620 38 H 6.780368 10.743930 12.600865 7.913687 8.667897 39 H 7.116238 9.698061 9.693764 5.743803 7.382712 40 H 4.909275 7.322514 7.941136 3.581917 5.557800 41 H 6.564032 4.515821 2.594784 2.241726 3.684063 42 H 8.880976 4.509914 2.595691 5.985036 6.027204 43 H 7.355698 2.558905 4.512865 5.762481 5.393349 44 H 4.124457 2.311252 6.104771 3.362980 2.074409 45 H 3.460559 3.835988 6.737297 2.730093 2.041768 46 H 4.225134 4.648975 5.544245 2.590451 5.127827 47 H 3.521561 4.385089 6.631422 3.926340 5.936539 48 H 4.645042 3.482842 4.929885 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383821 6.348831 0.000000 9 N 9.029101 11.077044 7.618972 0.000000 10 C 1.321310 1.358097 5.657654 9.762116 0.000000 11 C 2.204519 1.319944 5.597114 11.187992 2.084516 12 C 2.424593 3.593499 3.340510 9.959590 3.461156 13 C 3.273222 4.333058 2.940470 9.943087 4.231075 14 C 4.589387 5.835223 2.469040 10.024012 5.680775 15 C 5.696765 6.822402 3.159795 10.332129 6.695201 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943370 7.970633 2.304699 7.761208 7.263682 18 C 5.150916 7.275414 1.375945 6.857772 6.449174 19 C 8.095810 10.207920 6.473312 1.162879 8.917749 20 C 5.511324 7.742276 2.454619 5.390909 6.720180 21 C 6.393228 8.655098 3.724014 4.831617 7.565434 22 C 7.106680 9.356608 4.867429 3.508648 8.162090 23 C 7.044810 9.230737 5.076137 2.592530 7.992448 24 C 6.250270 8.375627 4.238423 3.511323 7.190680 25 C 5.433358 7.592251 2.857608 4.834383 6.514202 26 C 3.988640 4.244573 4.400544 11.270060 4.569798 27 C 4.324948 4.252575 5.167485 11.428359 4.621468 28 C 5.398136 4.793348 6.522822 12.739967 5.448423 29 C 6.099677 5.293833 7.193016 13.832571 6.152257 30 C 5.866559 5.283108 6.667068 13.710862 6.112853 31 C 4.880964 4.781069 5.333738 12.494651 5.373832 32 H 2.099694 2.149602 6.274293 9.437149 1.081367 33 H 3.231972 2.148492 6.090123 12.139945 3.144864 34 H 3.182525 4.908109 1.902351 8.094361 4.277833 35 H 5.081586 6.101705 3.318345 10.928127 6.122464 36 H 6.804422 8.862800 3.348067 7.720366 8.114234 37 H 6.752537 8.984351 4.064764 5.637616 7.959231 38 H 7.925792 10.163844 5.828666 3.486416 8.952596 39 H 6.529215 8.520028 4.881247 3.491906 7.336568 40 H 5.057427 7.088021 2.508654 5.651563 6.104527 41 H 4.100116 4.290293 4.914599 10.616398 4.393605 42 H 7.039248 6.003043 8.269764 14.831890 6.964425 43 H 6.670863 5.986905 7.427307 14.625826 6.902129 44 H 3.257205 3.977302 4.061084 10.898571 4.124785 45 H 2.509430 4.196488 2.737840 9.140766 3.748453 46 H 5.573922 6.819369 2.963675 9.587270 6.547156 47 H 6.605474 7.829787 3.475016 10.541215 7.670730 48 H 6.033846 6.809996 4.161055 11.277617 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152559 4.730142 4.783374 3.914722 4.694307 18 C 6.595214 4.327881 4.230244 3.663203 4.348720 19 C 10.230349 8.882775 8.860131 8.893529 9.232948 20 C 7.284064 5.294502 5.230217 4.917837 5.467510 21 C 8.259694 6.318175 6.466210 6.131145 6.767431 22 C 9.124375 7.394778 7.527890 7.325640 7.875340 23 C 9.120623 7.595179 7.562614 7.517962 7.907170 24 C 8.244796 6.768547 6.539479 6.571777 6.834363 25 C 7.283725 5.577585 5.289800 5.211592 5.526839 26 C 3.187780 2.501882 1.520215 2.534915 3.003671 27 C 3.530554 3.554586 2.528350 3.632796 3.691467 28 C 4.168902 4.687582 3.803897 4.786315 4.704177 29 C 4.503647 5.044319 4.345678 5.136569 5.145630 30 C 4.233931 4.364593 3.844058 4.426539 4.674103 31 C 3.585346 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156851 6.582598 7.538696 33 H 1.080761 2.852962 3.508399 4.808385 5.814937 34 H 4.295601 2.645912 1.921543 2.493250 3.074583 35 H 4.885647 2.750799 2.170793 1.093454 2.159325 36 H 8.073327 5.684204 5.842365 4.953422 5.699928 37 H 8.504890 6.461446 6.755460 6.299468 7.055879 38 H 9.958000 8.250089 8.488243 8.260477 8.862084 39 H 8.496062 7.238761 6.887879 7.048133 7.168461 40 H 6.745981 5.109849 4.582105 4.582228 4.738089 41 H 3.809763 3.794614 2.720034 3.876125 3.841091 42 H 5.328233 6.089084 5.429933 6.190919 6.118174 43 H 4.911567 5.047599 4.693958 5.099725 5.387775 44 H 2.743727 1.090947 2.192591 2.822935 4.235050 45 H 3.313023 1.091353 2.182443 2.746396 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093166 48 H 5.768578 4.234728 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429652 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146937 3.759790 2.481439 3.719218 1.402341 26 C 3.850661 6.217948 5.720222 10.217206 6.712438 27 C 4.871201 7.219542 6.525791 10.442677 7.322247 28 C 6.131965 8.520187 7.885135 11.776857 8.707319 29 C 6.577224 8.976021 8.528785 12.829392 9.503758 30 C 5.863393 8.196854 7.934523 12.654995 9.048683 31 C 4.511671 6.824613 6.573914 11.416463 7.715003 32 H 6.717554 7.858955 6.955249 8.688576 7.011039 33 H 5.681826 7.573848 7.147670 11.153000 7.986328 34 H 2.438421 4.158141 3.134366 7.031791 3.726185 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824673 2.748183 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118905 6.249185 9.674088 6.856975 42 H 7.645508 10.047783 9.609152 13.845685 10.576904 43 H 6.507029 8.756777 8.636389 13.551740 9.826344 44 H 3.372592 5.092157 4.961933 9.806332 6.069310 45 H 2.548816 3.861775 3.477725 8.049290 4.410262 46 H 2.756492 4.803656 4.175082 8.525105 5.056941 47 H 2.704897 4.535597 4.423417 9.433439 5.598566 48 H 3.435119 5.728407 5.400110 10.195714 6.506957 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973707 9.007535 8.961581 7.862383 6.660568 27 C 8.639118 9.535576 9.288869 8.078755 7.007702 28 C 10.025482 10.920451 10.649295 9.419007 8.374436 29 C 10.786250 11.782312 11.638440 10.462441 9.334681 30 C 10.268258 11.367142 11.386867 10.303475 9.083370 31 C 8.911373 10.036431 10.117922 9.085124 7.830579 32 H 7.761387 8.185137 7.909308 7.165245 6.686216 33 H 8.994868 9.944497 9.993478 9.095130 8.052705 34 H 5.046302 5.933749 5.780069 4.672041 3.486340 35 H 6.797126 8.063770 8.385360 7.525356 6.151711 36 H 2.940129 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190132 8.970341 8.591790 7.330650 6.363156 42 H 11.865137 12.848914 12.675955 11.480420 10.375955 43 H 10.999968 12.151713 12.254731 11.216867 9.963324 44 H 7.014819 8.169432 8.490487 7.730052 6.501708 45 H 5.329010 6.429447 6.741471 6.042642 4.859344 46 H 6.421424 7.399877 7.262361 6.094685 4.867616 47 H 6.813358 7.961420 8.092900 7.109025 5.797958 48 H 7.821814 8.914308 8.894367 7.769369 6.492905 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396482 2.382984 2.727961 2.397223 1.386319 32 H 5.541929 5.454298 6.250331 7.045529 7.114168 33 H 3.003858 3.439691 3.809140 3.825685 3.427340 34 H 3.193490 3.610490 4.997585 5.877847 5.633201 35 H 2.759085 4.045832 5.007390 5.058869 4.098645 36 H 7.272074 8.294954 9.591124 10.017102 9.193427 37 H 8.274147 9.081153 10.453912 11.100038 10.457218 38 H 9.982888 10.554091 11.939658 12.772519 12.313088 39 H 8.090900 8.121518 9.406854 10.543307 10.526787 40 H 5.850909 6.085951 7.431138 8.438526 8.276106 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887289 4.937922 4.012286 45 H 3.452595 4.467016 5.684714 6.104647 5.407508 46 H 3.330281 3.687994 4.792465 5.498566 5.264552 47 H 4.011965 4.752238 5.686138 6.010542 5.442431 48 H 2.666319 3.208603 3.972329 4.292072 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985633 4.160225 0.000000 34 H 4.430154 4.904166 4.871772 0.000000 35 H 2.818478 7.099686 4.746425 3.496033 0.000000 36 H 7.823062 8.658668 8.503178 5.196756 5.216681 37 H 9.077249 8.223352 9.177883 5.574792 6.812898 38 H 10.968036 8.931068 10.784744 6.955763 8.937265 39 H 9.386379 7.220532 9.367300 4.969312 8.062797 40 H 7.080919 6.347709 7.469369 2.716957 5.603337 41 H 3.370826 5.078901 4.003742 3.170882 4.529639 42 H 3.392104 7.810206 4.588063 6.932723 6.068787 43 H 2.137154 7.923262 3.976932 6.554194 4.568839 44 H 2.783453 5.160957 2.709677 3.634155 2.581680 45 H 4.090476 4.596332 3.803752 2.544771 3.047872 46 H 4.263420 7.280269 6.127755 2.638593 3.063296 47 H 4.439475 8.510900 6.752209 3.891688 2.521595 48 H 3.086877 7.768243 5.615348 3.736389 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326254 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301513 4.961918 4.303816 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194093 8.743684 10.009838 7.271417 5.399508 42 H 11.085378 12.184597 13.843429 11.519466 9.460400 43 H 9.704461 11.105250 13.066672 11.492380 9.196646 44 H 5.979335 7.016354 8.971301 8.255910 6.075124 45 H 4.761609 5.418976 7.242082 6.629262 4.570269 46 H 5.819876 6.867584 8.431883 6.314216 3.971969 47 H 5.435444 7.015259 8.902935 7.514333 5.115238 48 H 6.733483 8.114480 9.912029 8.024154 5.638464 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933771 4.492472 0.000000 45 H 4.541883 7.159918 6.058756 1.774487 0.000000 46 H 3.526080 6.463853 6.099978 4.760916 4.392312 47 H 4.919924 6.935398 6.024057 4.927448 4.838894 48 H 3.562826 5.198341 4.597865 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694556502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150787189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2058 693. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000366 -0.000003275 -0.000002190 2 9 -0.000000242 -0.000001634 -0.000000863 3 9 0.000002582 0.000003065 0.000001500 4 8 0.000000758 0.000000609 0.000000565 5 7 -0.000002036 0.000000772 0.000001008 6 7 -0.000002381 0.000001393 0.000001765 7 7 -0.000002812 0.000002394 0.000002325 8 7 0.000000421 -0.000000901 -0.000000777 9 7 -0.000000256 0.000001606 0.000001251 10 6 -0.000003006 0.000002388 0.000002279 11 6 -0.000002345 0.000001380 0.000001580 12 6 -0.000001551 -0.000000449 0.000000101 13 6 0.000000163 -0.000000095 -0.000000159 14 6 0.000000934 -0.000001230 -0.000001181 15 6 0.000002565 -0.000001037 -0.000001396 16 6 0.000000524 -0.000001672 -0.000001338 17 6 -0.000000496 -0.000002777 -0.000001923 18 6 -0.000000185 -0.000001711 -0.000001029 19 6 -0.000000382 0.000001256 0.000000696 20 6 -0.000000142 -0.000000920 -0.000000632 21 6 -0.000000991 -0.000001431 -0.000000723 22 6 -0.000000896 -0.000000819 -0.000000280 23 6 -0.000000217 0.000000391 0.000000351 24 6 0.000000633 0.000000900 0.000000650 25 6 0.000000667 0.000000275 0.000000069 26 6 0.000000543 0.000000397 0.000000043 27 6 0.000001469 0.000001553 0.000000672 28 6 0.000001743 0.000001970 0.000000999 29 6 0.000001495 0.000001209 0.000000433 30 6 0.000000747 0.000000040 -0.000000148 31 6 0.000000310 -0.000000377 -0.000000209 32 1 -0.000003212 0.000003132 0.000002989 33 1 -0.000002233 0.000000937 0.000001225 34 1 0.000000566 0.000000566 0.000000181 35 1 0.000000444 -0.000001884 -0.000001560 36 1 -0.000000922 -0.000003502 -0.000002273 37 1 -0.000001672 -0.000002319 -0.000001190 38 1 -0.000001697 -0.000001139 -0.000000405 39 1 0.000001207 0.000001860 0.000000981 40 1 0.000001295 0.000000644 0.000000134 41 1 0.000001673 0.000002135 0.000001023 42 1 0.000001777 0.000001589 0.000000649 43 1 0.000000441 -0.000000557 -0.000000506 44 1 -0.000001904 -0.000000984 -0.000000320 45 1 -0.000001856 -0.000000720 -0.000000031 46 1 0.000002955 -0.000000329 -0.000000967 47 1 0.000002979 -0.000001897 -0.000002074 48 1 0.000002912 -0.000000806 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003502 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000069 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 4.46D-11 DEPred=-8.99D-12 R=-4.95D+00 Trust test=-4.95D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.90809355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90090 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24104 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000017 0.000004 NO Predicted change in Energy=-8.753255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974793 6.693971 2 9 0 -2.038126 10.787586 2.824721 3 9 0 2.440938 9.512465 0.035161 4 8 0 1.047967 8.396767 4.481098 5 7 0 1.087950 11.138984 5.108307 6 7 0 2.083366 10.848631 5.971071 7 7 0 2.747616 12.428220 4.491600 8 7 0 -0.526356 7.362088 6.472249 9 7 0 3.815194 4.285622 11.925234 10 6 0 3.051664 11.648964 5.561527 11 6 0 1.503449 12.072346 4.231495 12 6 0 -0.148075 10.400035 5.135556 13 6 0 -0.088706 9.166190 4.191893 14 6 0 -1.387573 8.313195 4.362778 15 6 0 -1.368404 7.090120 3.438880 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201039 7.295010 8.054203 18 6 0 -0.886084 7.039121 7.760470 19 6 0 3.019300 4.756728 11.220322 20 6 0 0.115068 6.461040 8.663561 21 6 0 -0.087285 6.431108 10.051186 22 6 0 0.859975 5.870674 10.893296 23 6 0 2.038729 5.334194 10.354923 24 6 0 2.256674 5.368010 8.970773 25 6 0 1.300303 5.927611 8.137035 26 6 0 0.048404 9.649376 2.757046 27 6 0 1.189587 9.340263 2.017445 28 6 0 1.330592 9.824673 0.724672 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777359 10.936649 0.850037 31 6 0 -0.915590 10.450052 2.140772 32 1 0 4.011466 11.675323 6.058959 33 1 0 0.873592 12.455467 3.441215 34 1 0 0.878917 7.970453 5.343519 35 1 0 -2.246652 8.942987 4.115821 36 1 0 -2.738718 7.101021 8.971620 37 1 0 -0.983929 6.867205 10.480747 38 1 0 0.701011 5.852542 11.966629 39 1 0 3.171269 4.953741 8.558872 40 1 0 1.460931 5.950266 7.064517 41 1 0 1.965238 8.729724 2.462903 42 1 0 0.512645 10.983705 -0.889365 43 1 0 -1.563617 11.555349 0.430273 44 1 0 -0.969557 11.061135 4.855773 45 1 0 -0.295170 10.072932 6.166293 46 1 0 -0.483394 6.483233 3.642199 47 1 0 -2.259517 6.476106 3.593538 48 1 0 -1.340547 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629170 4.240704 4.790773 0.000000 5 N 5.404236 3.887235 5.496631 2.813315 0.000000 6 N 5.880675 5.185551 6.094935 3.050198 1.348895 7 N 7.594310 5.326677 5.334371 4.375103 2.190194 8 N 2.554237 5.227232 7.407096 2.741120 4.327963 9 N 9.347172 12.623638 13.060716 8.942831 10.043750 10 C 7.166395 5.842776 5.956369 3.969750 2.078860 11 C 6.565023 4.021489 5.004108 3.712094 1.346330 12 C 4.052359 3.010390 5.788333 2.423203 1.440328 13 C 4.016550 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985206 5.901187 2.439844 3.830028 15 C 3.745345 3.807490 5.653684 2.938094 5.021351 16 C 1.737269 4.195218 7.175797 2.927355 4.236825 17 C 1.715935 6.290637 9.527333 4.953482 5.854219 18 C 2.542637 6.303952 8.767378 4.042034 5.266845 19 C 8.187103 11.508038 12.167965 7.909057 9.045442 20 C 3.981206 7.579399 9.442994 4.702162 5.955626 21 C 4.702655 8.660628 10.779955 6.014856 6.926566 22 C 6.077075 9.883164 11.561193 6.894401 7.827717 23 C 6.762003 10.152053 11.140790 6.697969 7.882039 24 C 6.290518 9.251544 9.851681 5.549011 7.041924 25 C 4.973161 7.936318 8.932669 4.418855 6.031309 26 C 5.250954 2.377753 3.626516 2.353829 2.971198 27 C 6.422947 3.628301 2.350528 2.641937 3.577591 28 C 7.600968 4.084809 1.343788 4.028590 4.582854 29 C 7.841915 3.621063 2.353818 4.940725 5.064341 30 C 6.917145 2.347579 3.612445 4.792433 4.653299 31 C 5.584531 1.357130 4.071725 3.680850 3.646239 32 H 7.950027 6.917076 6.590194 4.692643 3.120632 33 H 6.755091 3.411743 4.766449 4.193424 2.135012 34 H 4.103581 4.773859 5.744247 0.976776 3.184118 35 H 2.854103 2.261188 6.240961 3.359508 4.114244 36 H 2.453039 7.201803 10.606800 6.015208 6.773014 37 H 4.428905 8.665764 11.306520 6.516437 7.169650 38 H 6.780368 10.743929 12.600885 7.913699 8.667916 39 H 7.116240 9.698043 9.693761 5.743787 7.382672 40 H 4.909278 7.322496 7.941129 3.581894 5.557757 41 H 6.564037 4.515820 2.594784 2.241731 3.684064 42 H 8.880975 4.509914 2.595691 5.985039 6.027202 43 H 7.355695 2.558906 4.512865 5.762482 5.393346 44 H 4.124474 2.311242 6.104765 3.362981 2.074409 45 H 3.460574 3.835978 6.737298 2.730096 2.041769 46 H 4.225125 4.648970 5.544248 2.590450 5.127828 47 H 3.521545 4.385083 6.631425 3.926340 5.936538 48 H 4.645032 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383813 6.348824 0.000000 9 N 9.029085 11.077028 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762098 0.000000 11 C 2.204520 1.319944 5.597108 11.187978 2.084516 12 C 2.424593 3.593499 3.340505 9.959582 3.461156 13 C 3.273221 4.333057 2.940467 9.943085 4.231074 14 C 4.589385 5.835222 2.469042 10.024014 5.680772 15 C 5.696764 6.822401 3.159801 10.332140 6.695199 16 C 4.677199 6.377213 1.303263 8.881318 5.934400 17 C 5.943382 7.970644 2.304699 7.761209 7.263693 18 C 5.150917 7.275416 1.375945 6.857772 6.449175 19 C 8.095795 10.207904 6.473313 1.162879 8.917731 20 C 5.511320 7.742273 2.454619 5.390909 6.720176 21 C 6.393244 8.655115 3.724016 4.831616 7.565451 22 C 7.106690 9.356619 4.867431 3.508648 8.162102 23 C 7.044798 9.230725 5.076138 2.592529 7.992435 24 C 6.250237 8.375594 4.238423 3.511323 7.190643 25 C 5.433326 7.592221 2.857607 4.834383 6.514168 26 C 3.988639 4.244573 4.400542 11.270059 4.569796 27 C 4.324949 4.252573 5.167487 11.428364 4.621466 28 C 5.398136 4.793345 6.522824 12.739974 5.448421 29 C 6.099676 5.293831 7.193016 13.832574 6.152256 30 C 5.866557 5.283107 6.667065 13.710860 6.112851 31 C 4.880962 4.781068 5.333734 12.494647 5.373830 32 H 2.099694 2.149602 6.274284 9.437128 1.081367 33 H 3.231973 2.148492 6.090118 12.139933 3.144863 34 H 3.182519 4.908104 1.902350 8.094360 4.277826 35 H 5.081583 6.101702 3.318345 10.928127 6.122461 36 H 6.804438 8.862815 3.348067 7.720368 8.114250 37 H 6.752572 8.984387 4.064768 5.637615 7.959269 38 H 7.925814 10.163867 5.828668 3.486415 8.952620 39 H 6.529164 8.519977 4.881246 3.491907 7.336511 40 H 5.057374 7.087972 2.508652 5.651563 6.104472 41 H 4.100118 4.290291 4.914604 10.616406 4.393604 42 H 7.039247 6.003041 8.269764 14.831895 6.964424 43 H 6.670861 5.986904 7.427303 14.625822 6.902127 44 H 3.257205 3.977301 4.061080 10.898564 4.124785 45 H 2.509432 4.196489 2.737834 9.140758 3.748454 46 H 5.573922 6.819368 2.963684 9.587285 6.547155 47 H 6.605472 7.829786 3.475023 10.541228 7.670728 48 H 6.033846 6.809996 4.161061 11.277629 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152570 4.730152 4.783378 3.914721 4.694302 18 C 6.595217 4.327884 4.230246 3.663204 4.348722 19 C 10.230336 8.882768 8.860129 8.893531 9.232959 20 C 7.284062 5.294501 5.230217 4.917838 5.467515 21 C 8.259709 6.318187 6.466219 6.131148 6.767433 22 C 9.124384 7.394785 7.527897 7.325643 7.875344 23 C 9.120614 7.595173 7.562613 7.517965 7.907180 24 C 8.244770 6.768529 6.539471 6.571778 6.834376 25 C 7.283699 5.577567 5.289791 5.211593 5.526851 26 C 3.187780 2.501880 1.520215 2.534913 3.003670 27 C 3.530554 3.554585 2.528351 3.632797 3.691469 28 C 4.168900 4.687579 3.803897 4.786315 4.704178 29 C 4.503645 5.044315 4.345677 5.136568 5.145630 30 C 4.233929 4.364588 3.844056 4.426536 4.674101 31 C 3.585346 3.091975 2.557173 3.118692 3.630327 32 H 3.128483 4.447562 5.156849 6.582595 7.538694 33 H 1.080761 2.852962 3.508401 4.808385 5.814938 34 H 4.295598 2.645909 1.921543 2.493252 3.074589 35 H 4.885645 2.750796 2.170792 1.093455 2.159325 36 H 8.073341 5.684216 5.842369 4.953421 5.699921 37 H 8.504922 6.461471 6.755475 6.299473 7.055878 38 H 9.958020 8.250103 8.488253 8.260481 8.862087 39 H 8.496020 7.238733 6.887864 7.048133 7.168478 40 H 6.745939 5.109818 4.582087 4.582227 4.738107 41 H 3.809762 3.794615 2.720036 3.876127 3.841094 42 H 5.328231 6.089080 5.429932 6.190918 6.118174 43 H 4.911565 5.047594 4.693957 5.099721 5.387773 44 H 2.743726 1.090947 2.192590 2.822934 4.235047 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715212 3.508133 2.174146 1.093167 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217950 5.720223 10.217205 6.712439 27 C 4.871202 7.219546 6.525796 10.442682 7.322252 28 C 6.131966 8.520190 7.885139 11.776863 8.707324 29 C 6.577223 8.976022 8.528786 12.829395 9.503761 30 C 5.863390 8.196853 7.934522 12.654994 9.048682 31 C 4.511667 6.824612 6.573913 11.416459 7.715001 32 H 6.717552 7.858967 6.955250 8.688556 7.011035 33 H 5.681827 7.573858 7.147673 11.152989 7.986326 34 H 2.438421 4.158144 3.134368 7.031791 3.726187 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492740 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118911 6.249192 9.674096 6.856983 42 H 7.645507 10.047783 9.609154 13.845689 10.576906 43 H 6.507025 8.756775 8.636386 13.551736 9.826342 44 H 3.372594 5.092170 4.961938 9.806325 6.069310 45 H 2.548816 3.861786 3.477728 8.049283 4.410261 46 H 2.756492 4.803651 4.175085 8.525119 5.056948 47 H 2.704896 4.535587 4.423418 9.433452 5.598572 48 H 3.435119 5.728403 5.400112 10.195725 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007542 8.961581 7.862376 6.660560 27 C 8.639131 9.535588 9.288874 8.078753 7.007698 28 C 10.025494 10.920463 10.649301 9.419006 8.374434 29 C 10.786259 11.782321 11.638443 10.462438 9.334677 30 C 10.268264 11.367147 11.386866 10.303468 9.083363 31 C 8.911377 10.036434 10.117919 9.085115 7.830569 32 H 7.761406 8.185149 7.909293 7.165204 6.686179 33 H 8.994882 9.944506 9.993470 9.095107 8.052683 34 H 5.046311 5.933755 5.780069 4.672033 3.486330 35 H 6.797128 8.063771 8.385361 7.525355 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190148 8.970357 8.591799 7.330650 6.363155 42 H 11.865147 12.848923 12.675959 11.480418 10.375952 43 H 10.999971 12.151715 12.254728 11.216859 9.963315 44 H 7.014831 8.169440 8.490482 7.730037 6.501693 45 H 5.329024 6.429455 6.741465 6.042625 4.859326 46 H 6.421428 7.399884 7.262374 6.094703 4.867632 47 H 6.813356 7.961422 8.092911 7.109044 5.797976 48 H 7.821817 8.914314 8.894377 7.769382 6.492917 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454296 6.250329 7.045528 7.114166 33 H 3.003859 3.439691 3.809138 3.825683 3.427339 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759083 4.045831 5.007389 5.058866 4.098641 36 H 7.272076 8.294959 9.591128 10.017103 9.193426 37 H 8.274162 9.081172 10.453930 11.100052 10.457229 38 H 9.982898 10.554107 11.939674 12.772531 12.313096 39 H 8.090888 8.121509 9.406847 10.543299 10.526775 40 H 5.850894 6.085939 7.431128 8.438515 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959724 4.887282 4.937913 4.012276 45 H 3.452594 4.467018 5.684714 6.104644 5.407503 46 H 3.330280 3.687996 4.792467 5.498567 5.264551 47 H 4.011964 4.752239 5.686139 6.010541 5.442428 48 H 2.666319 3.208605 3.972331 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985634 4.160224 0.000000 34 H 4.430153 4.904159 4.871770 0.000000 35 H 2.818473 7.099682 4.746423 3.496033 0.000000 36 H 7.823061 8.658685 8.503191 5.196760 5.216680 37 H 9.077260 8.223392 9.177912 5.574806 6.812901 38 H 10.968042 8.931094 10.784762 6.955773 8.937267 39 H 9.386366 7.220467 9.367264 4.969298 8.062795 40 H 7.080904 6.347649 7.469333 2.716934 5.603335 41 H 3.370826 5.078899 4.003741 3.170889 4.529640 42 H 3.392104 7.810205 4.588059 6.932726 6.068784 43 H 2.137154 7.923261 3.976930 6.554193 4.568833 44 H 2.783445 5.160957 2.709675 3.634153 2.581676 45 H 4.090471 4.596334 3.803751 2.544770 3.047867 46 H 4.263418 7.280268 6.127755 2.638600 3.063296 47 H 4.439473 8.510897 6.752209 3.891693 2.521596 48 H 3.086875 7.768241 5.615348 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743706 10.009858 7.271410 5.399497 42 H 11.085379 12.184612 13.843442 11.519459 9.460391 43 H 9.704458 11.105259 13.066677 11.492367 9.196633 44 H 5.979350 7.016380 8.971316 8.255886 6.075098 45 H 4.761623 5.419003 7.242097 6.629235 4.570238 46 H 5.819869 6.867585 8.431888 6.314237 3.971992 47 H 5.435431 7.015250 8.902932 7.514358 5.115265 48 H 6.733476 8.114480 9.912033 8.024170 5.638480 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933762 4.492461 0.000000 45 H 4.541888 7.159915 6.058749 1.774487 0.000000 46 H 3.526083 6.463854 6.099976 4.760914 4.392314 47 H 4.919927 6.935398 6.024054 4.927446 4.838893 48 H 3.562829 5.198341 4.597863 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696910850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153141446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 -0.000007 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1093 305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3334 925. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 -0.000000203 -0.000003191 -0.000002263 2 9 -0.000000538 -0.000001395 -0.000001062 3 9 0.000002451 0.000003113 0.000001577 4 8 0.000000688 0.000001070 0.000000258 5 7 -0.000002203 0.000000751 0.000001105 6 7 -0.000002393 0.000001458 0.000001438 7 7 -0.000002925 0.000002364 0.000002458 8 7 0.000000283 -0.000000995 -0.000000899 9 7 -0.000000244 0.000001672 0.000001236 10 6 -0.000002656 0.000002423 0.000002510 11 6 -0.000002452 0.000001219 0.000001459 12 6 -0.000001408 -0.000000244 0.000000166 13 6 0.000000210 -0.000000106 -0.000000095 14 6 0.000000805 -0.000001324 -0.000001028 15 6 0.000002511 -0.000001102 -0.000001375 16 6 0.000000330 -0.000001817 -0.000001276 17 6 -0.000000568 -0.000002911 -0.000001800 18 6 -0.000000011 -0.000001520 -0.000001123 19 6 -0.000000316 0.000001065 0.000000797 20 6 -0.000000172 -0.000000910 -0.000000588 21 6 -0.000000999 -0.000001397 -0.000000696 22 6 -0.000001050 -0.000000736 -0.000000271 23 6 -0.000000170 0.000000422 0.000000391 24 6 0.000000587 0.000000936 0.000000467 25 6 0.000000650 0.000000228 -0.000000002 26 6 0.000000843 0.000000301 0.000000127 27 6 0.000001355 0.000001527 0.000000785 28 6 0.000001837 0.000001945 0.000000823 29 6 0.000001451 0.000001225 0.000000556 30 6 0.000000717 0.000000050 -0.000000162 31 6 0.000000505 -0.000000400 -0.000000532 32 1 -0.000003149 0.000003146 0.000003024 33 1 -0.000002235 0.000000918 0.000001223 34 1 0.000000594 0.000000461 0.000000247 35 1 0.000000503 -0.000002114 -0.000001468 36 1 -0.000000956 -0.000003544 -0.000002178 37 1 -0.000001673 -0.000002274 -0.000001199 38 1 -0.000001691 -0.000001115 -0.000000372 39 1 0.000001238 0.000001822 0.000000969 40 1 0.000001276 0.000000645 0.000000121 41 1 0.000001712 0.000002107 0.000001099 42 1 0.000001780 0.000001571 0.000000681 43 1 0.000000451 -0.000000572 -0.000000505 44 1 -0.000001837 -0.000001077 -0.000000178 45 1 -0.000001790 -0.000000696 -0.000000080 46 1 0.000002938 -0.000000309 -0.000000976 47 1 0.000003008 -0.000001888 -0.000002092 48 1 0.000002915 -0.000000804 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000068 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= 2.73D-12 DEPred=-8.75D-12 R=-3.12D-01 Trust test=-3.12D-01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.62049475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.950266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974804 6.693976 2 9 0 -2.038129 10.787584 2.824711 3 9 0 2.440948 9.512465 0.035171 4 8 0 1.047967 8.396774 4.481101 5 7 0 1.087942 11.138990 5.108309 6 7 0 2.083358 10.848642 5.971073 7 7 0 2.747602 12.428233 4.491603 8 7 0 -0.526358 7.362083 6.472247 9 7 0 3.815193 4.285606 11.925225 10 6 0 3.051653 11.648979 5.561530 11 6 0 1.503437 12.072354 4.231496 12 6 0 -0.148080 10.400037 5.135558 13 6 0 -0.088708 9.166192 4.191895 14 6 0 -1.387573 8.313192 4.362778 15 6 0 -1.368398 7.090116 3.438881 16 6 0 -1.515884 7.867164 5.790907 17 6 0 -2.201035 7.295020 8.054207 18 6 0 -0.886083 7.039124 7.760471 19 6 0 3.019299 4.756714 11.220315 20 6 0 0.115069 6.461039 8.663559 21 6 0 -0.087273 6.431126 10.051187 22 6 0 0.859986 5.870687 10.893295 23 6 0 2.038728 5.334185 10.354918 24 6 0 2.256663 5.367983 8.970765 25 6 0 1.300292 5.927588 8.137029 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189590 9.340265 2.017450 28 6 0 1.330599 9.824673 0.724677 29 6 0 0.366473 10.621248 0.122431 30 6 0 -0.777355 10.936643 0.850032 31 6 0 -0.915589 10.450050 2.140768 32 1 0 4.011455 11.675342 6.058963 33 1 0 0.873579 12.455471 3.441216 34 1 0 0.878917 7.970454 5.343520 35 1 0 -2.246654 8.942980 4.115819 36 1 0 -2.738712 7.101036 8.971627 37 1 0 -0.983907 6.867241 10.480750 38 1 0 0.701031 5.852570 11.966629 39 1 0 3.171249 4.953697 8.558862 40 1 0 1.460912 5.950230 7.064510 41 1 0 1.965241 8.729729 2.462913 42 1 0 0.512655 10.983699 -0.889365 43 1 0 -1.563613 11.555341 0.430264 44 1 0 -0.969566 11.061134 4.855777 45 1 0 -0.295172 10.072933 6.166294 46 1 0 -0.483386 6.483233 3.642202 47 1 0 -2.259508 6.476100 3.593538 48 1 0 -1.340540 7.402889 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629168 4.240706 4.790768 0.000000 5 N 5.404225 3.887238 5.496629 2.813314 0.000000 6 N 5.880666 5.185554 6.094930 3.050198 1.348895 7 N 7.594299 5.326676 5.334372 4.375104 2.190194 8 N 2.554236 5.227239 7.407091 2.741122 4.327969 9 N 9.347171 12.623646 13.060704 8.942831 10.043760 10 C 7.166386 5.842778 5.956366 3.969751 2.078860 11 C 6.565011 4.021488 5.004109 3.712094 1.346330 12 C 4.052348 3.010397 5.788333 2.423202 1.440328 13 C 4.016545 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745353 3.807494 5.653683 2.938094 5.021352 16 C 1.737269 4.195225 7.175795 2.927356 4.236826 17 C 1.715935 6.290641 9.527330 4.953480 5.854211 18 C 2.542637 6.303958 8.767372 4.042033 5.266843 19 C 8.187102 11.508046 12.167954 7.909057 9.045452 20 C 3.981205 7.579406 9.442987 4.702161 5.955628 21 C 4.702655 8.660630 10.779941 6.014848 6.926554 22 C 6.077075 9.883167 11.561178 6.894395 7.827710 23 C 6.762002 10.152061 11.140780 6.697969 7.882047 24 C 6.290517 9.251556 9.851677 5.549018 7.041946 25 C 4.973160 7.936330 8.932667 4.418863 6.031330 26 C 5.250952 2.377754 3.626516 2.353827 2.971198 27 C 6.422945 3.628302 2.350528 2.641933 3.577590 28 C 7.600968 4.084810 1.343788 4.028586 4.582853 29 C 7.841916 3.621063 2.353818 4.940722 5.064341 30 C 6.917147 2.347579 3.612445 4.792432 4.653300 31 C 5.584531 1.357130 4.071725 3.680850 3.646241 32 H 7.950018 6.917078 6.590190 4.692645 3.120632 33 H 6.755079 3.411740 4.766453 4.193423 2.135012 34 H 4.103579 4.773864 5.744241 0.976776 3.184122 35 H 2.854102 2.261195 6.240962 3.359509 4.114246 36 H 2.453040 7.201807 10.606796 6.015205 6.773004 37 H 4.428905 8.665761 11.306501 6.516423 7.169625 38 H 6.780368 10.743930 12.600867 7.913689 8.667900 39 H 7.116238 9.698058 9.693762 5.743800 7.382705 40 H 4.909275 7.322511 7.941133 3.581913 5.557793 41 H 6.564032 4.515821 2.594784 2.241726 3.684062 42 H 8.880976 4.509914 2.595691 5.985036 6.027202 43 H 7.355698 2.558905 4.512865 5.762480 5.393347 44 H 4.124460 2.311252 6.104770 3.362980 2.074409 45 H 3.460563 3.835988 6.737296 2.730093 2.041768 46 H 4.225133 4.648973 5.544245 2.590451 5.127827 47 H 3.521558 4.385088 6.631424 3.926340 5.936539 48 H 4.645040 3.482841 4.929887 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383821 6.348831 0.000000 9 N 9.029098 11.077043 7.618972 0.000000 10 C 1.321310 1.358097 5.657654 9.762114 0.000000 11 C 2.204519 1.319944 5.597114 11.187990 2.084516 12 C 2.424593 3.593499 3.340509 9.959588 3.461156 13 C 3.273222 4.333058 2.940469 9.943086 4.231075 14 C 4.589387 5.835224 2.469041 10.024012 5.680775 15 C 5.696765 6.822403 3.159796 10.332131 6.695201 16 C 4.677202 6.377215 1.303263 8.881317 5.934403 17 C 5.943375 7.970636 2.304699 7.761208 7.263686 18 C 5.150918 7.275416 1.375945 6.857771 6.449176 19 C 8.095808 10.207918 6.473312 1.162879 8.917747 20 C 5.511325 7.742277 2.454619 5.390908 6.720181 21 C 6.393232 8.655102 3.724014 4.831616 7.565439 22 C 7.106683 9.356611 4.867430 3.508648 8.162094 23 C 7.044809 9.230737 5.076137 2.592529 7.992448 24 C 6.250265 8.375623 4.238423 3.511323 7.190675 25 C 5.433353 7.592248 2.857608 4.834383 6.514198 26 C 3.988638 4.244573 4.400543 11.270059 4.569796 27 C 4.324945 4.252574 5.167485 11.428358 4.621465 28 C 5.398132 4.793345 6.522822 12.739967 5.448419 29 C 6.099673 5.293830 7.193016 13.832570 6.152253 30 C 5.866556 5.283105 6.667068 13.710861 6.112850 31 C 4.880962 4.781067 5.333738 12.494649 5.373830 32 H 2.099694 2.149602 6.274293 9.437147 1.081367 33 H 3.231972 2.148492 6.090122 12.139943 3.144864 34 H 3.182524 4.908110 1.902351 8.094360 4.277833 35 H 5.081586 6.101705 3.318345 10.928126 6.122464 36 H 6.804428 8.862804 3.348067 7.720366 8.114239 37 H 6.752545 8.984358 4.064765 5.637615 7.959240 38 H 7.925797 10.163849 5.828666 3.486416 8.952602 39 H 6.529206 8.520022 4.881247 3.491906 7.336559 40 H 5.057418 7.088015 2.508654 5.651563 6.104519 41 H 4.100113 4.290292 4.914599 10.616397 4.393602 42 H 7.039244 6.003040 8.269764 14.831889 6.964421 43 H 6.670861 5.986902 7.427306 14.625824 6.902126 44 H 3.257205 3.977301 4.061082 10.898568 4.124785 45 H 2.509431 4.196488 2.737839 9.140763 3.748454 46 H 5.573922 6.819370 2.963677 9.587274 6.547157 47 H 6.605474 7.829788 3.475017 10.541217 7.670731 48 H 6.033846 6.809997 4.161057 11.277620 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152562 4.730145 4.783374 3.914721 4.694306 18 C 6.595216 4.327881 4.230244 3.663203 4.348721 19 C 10.230347 8.882773 8.860130 8.893529 9.232950 20 C 7.284064 5.294501 5.230216 4.917837 5.467511 21 C 8.259697 6.318177 6.466212 6.131145 6.767432 22 C 9.124377 7.394778 7.527891 7.325640 7.875341 23 C 9.120622 7.595177 7.562614 7.517963 7.907172 24 C 8.244793 6.768543 6.539477 6.571777 6.834366 25 C 7.283721 5.577581 5.289798 5.211592 5.526841 26 C 3.187779 2.501882 1.520215 2.534915 3.003671 27 C 3.530554 3.554585 2.528350 3.632796 3.691468 28 C 4.168900 4.687581 3.803897 4.786315 4.704177 29 C 4.503645 5.044318 4.345678 5.136569 5.145630 30 C 4.233929 4.364592 3.844057 4.426539 4.674103 31 C 3.585345 3.091979 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156851 6.582598 7.538696 33 H 1.080761 2.852962 3.508400 4.808385 5.814938 34 H 4.295602 2.645911 1.921543 2.493251 3.074585 35 H 4.885646 2.750799 2.170793 1.093454 2.159325 36 H 8.073330 5.684207 5.842365 4.953422 5.699927 37 H 8.504896 6.461450 6.755462 6.299469 7.055880 38 H 9.958004 8.250090 8.488244 8.260477 8.862085 39 H 8.496055 7.238755 6.887876 7.048133 7.168465 40 H 6.745974 5.109843 4.582102 4.582228 4.738093 41 H 3.809763 3.794613 2.720034 3.876126 3.841092 42 H 5.328231 6.089083 5.429933 6.190919 6.118174 43 H 4.911565 5.047599 4.693958 5.099724 5.387775 44 H 2.743727 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182443 2.746397 4.181841 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217948 5.720222 10.217204 6.712438 27 C 4.871201 7.219543 6.525792 10.442676 7.322247 28 C 6.131965 8.520188 7.885136 11.776856 8.707319 29 C 6.577224 8.976022 8.528785 12.829391 9.503758 30 C 5.863393 8.196855 7.934523 12.654994 9.048683 31 C 4.511671 6.824613 6.573914 11.416461 7.715003 32 H 6.717556 7.858960 6.955252 8.688575 7.011041 33 H 5.681827 7.573850 7.147671 11.152998 7.986328 34 H 2.438421 4.158142 3.134367 7.031790 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748183 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249185 9.674088 6.856975 42 H 7.645509 10.047783 9.609152 13.845684 10.576904 43 H 6.507029 8.756778 8.636388 13.551738 9.826344 44 H 3.372592 5.092159 4.961933 9.806329 6.069309 45 H 2.548817 3.861777 3.477725 8.049287 4.410261 46 H 2.756493 4.803656 4.175083 8.525108 5.056943 47 H 2.704897 4.535595 4.423418 9.433442 5.598568 48 H 3.435119 5.728407 5.400111 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007535 8.961580 7.862381 6.660566 27 C 8.639120 9.535577 9.288869 8.078753 7.007700 28 C 10.025483 10.920452 10.649295 9.419005 8.374435 29 C 10.786251 11.782313 11.638440 10.462440 9.334680 30 C 10.268259 11.367143 11.386866 10.303473 9.083368 31 C 8.911373 10.036432 10.117921 9.085122 7.830577 32 H 7.761393 8.185141 7.909308 7.165240 6.686212 33 H 8.994870 9.944499 9.993477 9.095127 8.052702 34 H 5.046304 5.933749 5.780068 4.672039 3.486338 35 H 6.797126 8.063770 8.385360 7.525355 6.151711 36 H 2.940128 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190133 8.970343 8.591790 7.330648 6.363155 42 H 11.865138 12.848915 12.675954 11.480418 10.375954 43 H 10.999969 12.151714 12.254730 11.216866 9.963322 44 H 7.014820 8.169432 8.490485 7.730049 6.501705 45 H 5.329012 6.429448 6.741468 6.042638 4.859340 46 H 6.421425 7.399879 7.262364 6.094689 4.867620 47 H 6.813359 7.961421 8.092902 7.109029 5.797961 48 H 7.821815 8.914310 8.894370 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454295 6.250326 7.045525 7.114165 33 H 3.003859 3.439692 3.809141 3.825685 3.427339 34 H 3.193489 3.610490 4.997585 5.877847 5.633201 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272074 8.294955 9.591125 10.017103 9.193428 37 H 8.274149 9.081156 10.453914 11.100040 10.457220 38 H 9.982889 10.554093 11.939659 12.772520 12.313089 39 H 8.090897 8.121515 9.406852 10.543305 10.526784 40 H 5.850906 6.085948 7.431135 8.438523 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937921 4.012286 45 H 3.452595 4.467016 5.684714 6.104647 5.407508 46 H 3.330280 3.687994 4.792465 5.498565 5.264551 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666320 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904166 4.871773 0.000000 35 H 2.818478 7.099686 4.746424 3.496034 0.000000 36 H 7.823062 8.658674 8.503180 5.196758 5.216680 37 H 9.077251 8.223362 9.177888 5.574794 6.812898 38 H 10.968037 8.931075 10.784747 6.955764 8.937265 39 H 9.386377 7.220523 9.367295 4.969309 8.062796 40 H 7.080916 6.347701 7.469363 2.716952 5.603336 41 H 3.370826 5.078898 4.003743 3.170882 4.529640 42 H 3.392104 7.810201 4.588062 6.932723 6.068788 43 H 2.137154 7.923259 3.976930 6.554194 4.568839 44 H 2.783453 5.160957 2.709676 3.634155 2.581679 45 H 4.090476 4.596333 3.803751 2.544771 3.047872 46 H 4.263419 7.280270 6.127755 2.638595 3.063296 47 H 4.439475 8.510900 6.752209 3.891690 2.521595 48 H 3.086876 7.768243 5.615348 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194094 8.743686 10.009840 7.271414 5.399505 42 H 11.085379 12.184599 13.843431 11.519464 9.460398 43 H 9.704462 11.105252 13.066673 11.492377 9.196643 44 H 5.979337 7.016357 8.971302 8.255905 6.075118 45 H 4.761612 5.418980 7.242083 6.629256 4.570263 46 H 5.819875 6.867585 8.431884 6.314221 3.971974 47 H 5.435442 7.015258 8.902935 7.514338 5.115243 48 H 6.733482 8.114480 9.912031 8.024157 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933771 4.492471 0.000000 45 H 4.541883 7.159917 6.058756 1.774487 0.000000 46 H 3.526080 6.463853 6.099977 4.760915 4.392313 47 H 4.919925 6.935399 6.024057 4.927447 4.838894 48 H 3.562828 5.198341 4.597864 4.426221 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695204265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151434928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2389 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3117 1516. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 -0.000000393 -0.000003303 -0.000002148 2 9 -0.000000319 -0.000001596 -0.000000845 3 9 0.000002546 0.000003072 0.000001520 4 8 0.000000743 0.000000646 0.000000554 5 7 -0.000001992 0.000000720 0.000000958 6 7 -0.000002374 0.000001425 0.000001835 7 7 -0.000002831 0.000002329 0.000002261 8 7 0.000000510 -0.000000983 -0.000000662 9 7 -0.000000271 0.000001615 0.000001238 10 6 -0.000003038 0.000002374 0.000002297 11 6 -0.000002349 0.000001488 0.000001625 12 6 -0.000001529 -0.000000489 0.000000091 13 6 0.000000222 -0.000000087 -0.000000137 14 6 0.000000967 -0.000001246 -0.000001209 15 6 0.000002572 -0.000001034 -0.000001401 16 6 0.000000470 -0.000001641 -0.000001308 17 6 -0.000000428 -0.000002786 -0.000001916 18 6 -0.000000248 -0.000001683 -0.000001068 19 6 -0.000000160 0.000001125 0.000000888 20 6 -0.000000179 -0.000000906 -0.000000642 21 6 -0.000001024 -0.000001402 -0.000000781 22 6 -0.000001069 -0.000000743 -0.000000237 23 6 -0.000000265 0.000000417 0.000000330 24 6 0.000000645 0.000000923 0.000000452 25 6 0.000000603 0.000000301 0.000000043 26 6 0.000000544 0.000000391 0.000000067 27 6 0.000001490 0.000001546 0.000000641 28 6 0.000001745 0.000001982 0.000000953 29 6 0.000001499 0.000001202 0.000000460 30 6 0.000000763 0.000000044 -0.000000183 31 6 0.000000364 -0.000000377 -0.000000287 32 1 -0.000003208 0.000003126 0.000002988 33 1 -0.000002239 0.000000943 0.000001219 34 1 0.000000522 0.000000571 0.000000193 35 1 0.000000434 -0.000001888 -0.000001564 36 1 -0.000000902 -0.000003499 -0.000002310 37 1 -0.000001657 -0.000002331 -0.000001195 38 1 -0.000001691 -0.000001154 -0.000000363 39 1 0.000001259 0.000001844 0.000000978 40 1 0.000001303 0.000000648 0.000000142 41 1 0.000001675 0.000002132 0.000001034 42 1 0.000001774 0.000001585 0.000000664 43 1 0.000000439 -0.000000556 -0.000000503 44 1 -0.000001909 -0.000000975 -0.000000317 45 1 -0.000001853 -0.000000733 -0.000000025 46 1 0.000002965 -0.000000332 -0.000000960 47 1 0.000002962 -0.000001900 -0.000002067 48 1 0.000002913 -0.000000801 -0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000065 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= -3.96D-11 DEPred=-6.95D-12 R= 5.69D+00 Trust test= 5.69D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.54718255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 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0.00000 -3.13913 D30 0.91531 0.00000 0.00000 -0.00000 -0.00000 0.91531 D31 3.03980 0.00000 0.00000 -0.00000 -0.00000 3.03980 D32 -1.13016 -0.00000 0.00000 -0.00000 -0.00000 -1.13017 D33 3.04077 0.00000 0.00000 -0.00000 -0.00000 3.04077 D34 -1.11792 -0.00000 0.00000 -0.00000 -0.00000 -1.11792 D35 0.99530 -0.00000 0.00000 -0.00001 -0.00001 0.99530 D36 -1.14369 0.00000 0.00000 -0.00000 -0.00000 -1.14369 D37 0.98080 0.00000 0.00000 -0.00000 -0.00000 0.98080 D38 3.09402 -0.00000 0.00000 -0.00001 -0.00001 3.09402 D39 -1.03017 -0.00000 0.00000 -0.00000 -0.00000 -1.03017 D40 1.08930 -0.00000 0.00000 -0.00000 -0.00000 1.08930 D41 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D42 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13510 D43 -1.02861 -0.00000 0.00000 -0.00000 -0.00000 -1.02861 D44 1.03699 -0.00000 0.00000 -0.00000 -0.00000 1.03699 D45 1.03958 0.00000 0.00000 -0.00000 -0.00000 1.03958 D46 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D47 -1.05853 0.00000 0.00000 0.00000 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0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-1.148447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974787 6.693969 2 9 0 -2.038125 10.787589 2.824722 3 9 0 2.440935 9.512463 0.035159 4 8 0 1.047966 8.396766 4.481097 5 7 0 1.087954 11.138982 5.108307 6 7 0 2.083369 10.848627 5.971070 7 7 0 2.747621 12.428215 4.491598 8 7 0 -0.526356 7.362090 6.472251 9 7 0 3.815196 4.285628 11.925236 10 6 0 3.051668 11.648959 5.561524 11 6 0 1.503452 12.072344 4.231495 12 6 0 -0.148073 10.400035 5.135556 13 6 0 -0.088706 9.166190 4.191893 14 6 0 -1.387574 8.313196 4.362779 15 6 0 -1.368408 7.090122 3.438880 16 6 0 -1.515884 7.867166 5.790908 17 6 0 -2.201041 7.295004 8.054201 18 6 0 -0.886085 7.039120 7.760471 19 6 0 3.019302 4.756733 11.220324 20 6 0 0.115067 6.461041 8.663561 21 6 0 -0.087290 6.431100 10.051186 22 6 0 0.859970 5.870667 10.893296 23 6 0 2.038730 5.334197 10.354925 24 6 0 2.256679 5.368022 8.970775 25 6 0 1.300307 5.927621 8.137037 26 6 0 0.048404 9.649376 2.757045 27 6 0 1.189585 9.340262 2.017443 28 6 0 1.330590 9.824672 0.724670 29 6 0 0.366464 10.621253 0.122430 30 6 0 -0.777360 10.936650 0.850037 31 6 0 -0.915589 10.450054 2.140773 32 1 0 4.011471 11.675315 6.058956 33 1 0 0.873595 12.455467 3.441216 34 1 0 0.878917 7.970453 5.343520 35 1 0 -2.246652 8.942990 4.115823 36 1 0 -2.738721 7.101012 8.971617 37 1 0 -0.983938 6.867189 10.480747 38 1 0 0.701003 5.852529 11.966629 39 1 0 3.171278 4.953761 8.558876 40 1 0 1.460939 5.950282 7.064520 41 1 0 1.965236 8.729722 2.462901 42 1 0 0.512643 10.983705 -0.889366 43 1 0 -1.563617 11.555351 0.430274 44 1 0 -0.969554 11.061136 4.855773 45 1 0 -0.295168 10.072933 6.166292 46 1 0 -0.483399 6.483234 3.642197 47 1 0 -2.259521 6.476109 3.593539 48 1 0 -1.340552 7.402896 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240704 4.790773 0.000000 5 N 5.404243 3.887235 5.496631 2.813315 0.000000 6 N 5.880681 5.185551 6.094934 3.050197 1.348895 7 N 7.594316 5.326677 5.334371 4.375103 2.190194 8 N 2.554237 5.227231 7.407096 2.741119 4.327961 9 N 9.347172 12.623637 13.060717 8.942831 10.043746 10 C 7.166401 5.842776 5.956368 3.969749 2.078860 11 C 6.565029 4.021489 5.004109 3.712095 1.346330 12 C 4.052365 3.010390 5.788333 2.423203 1.440328 13 C 4.016552 2.880681 4.878261 1.402739 2.473105 14 C 2.852417 2.985206 5.901188 2.439843 3.830027 15 C 3.745341 3.807489 5.653684 2.938094 5.021351 16 C 1.737269 4.195219 7.175797 2.927355 4.236826 17 C 1.715935 6.290639 9.527335 4.953483 5.854224 18 C 2.542637 6.303953 8.767379 4.042035 5.266846 19 C 8.187103 11.508037 12.167966 7.909057 9.045439 20 C 3.981206 7.579399 9.442995 4.702163 5.955625 21 C 4.702655 8.660630 10.779959 6.014859 6.926572 22 C 6.077075 9.883165 11.561197 6.894404 7.827721 23 C 6.762003 10.152052 11.140792 6.697969 7.882037 24 C 6.290519 9.251541 9.851679 5.549008 7.041915 25 C 4.973161 7.936315 8.932667 4.418851 6.031300 26 C 5.250956 2.377753 3.626516 2.353829 2.971198 27 C 6.422949 3.628301 2.350528 2.641937 3.577591 28 C 7.600970 4.084809 1.343788 4.028590 4.582854 29 C 7.841917 3.621063 2.353818 4.940725 5.064342 30 C 6.917147 2.347579 3.612445 4.792434 4.653299 31 C 5.584533 1.357130 4.071725 3.680850 3.646240 32 H 7.950033 6.917076 6.590193 4.692642 3.120632 33 H 6.755097 3.411744 4.766450 4.193425 2.135012 34 H 4.103582 4.773859 5.744248 0.976776 3.184116 35 H 2.854103 2.261188 6.240961 3.359508 4.114244 36 H 2.453039 7.201805 10.606801 6.015210 6.773021 37 H 4.428905 8.665769 11.306526 6.516443 7.169662 38 H 6.780368 10.743932 12.600891 7.913703 8.667923 39 H 7.116240 9.698038 9.693756 5.743781 7.382657 40 H 4.909278 7.322491 7.941123 3.581885 5.557742 41 H 6.564038 4.515820 2.594784 2.241732 3.684064 42 H 8.880976 4.509914 2.595691 5.985039 6.027202 43 H 7.355697 2.558906 4.512865 5.762482 5.393346 44 H 4.124482 2.311242 6.104764 3.362981 2.074409 45 H 3.460581 3.835977 6.737298 2.730096 2.041769 46 H 4.225121 4.648969 5.544248 2.590451 5.127828 47 H 3.521538 4.385083 6.631425 3.926340 5.936538 48 H 4.645029 3.482837 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383810 6.348822 0.000000 9 N 9.029080 11.077022 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762092 0.000000 11 C 2.204520 1.319944 5.597107 11.187974 2.084516 12 C 2.424593 3.593499 3.340503 9.959580 3.461156 13 C 3.273221 4.333057 2.940467 9.943085 4.231073 14 C 4.589385 5.835221 2.469042 10.024015 5.680772 15 C 5.696764 6.822401 3.159803 10.332143 6.695199 16 C 4.677199 6.377214 1.303263 8.881318 5.934400 17 C 5.943387 7.970650 2.304699 7.761209 7.263698 18 C 5.150918 7.275417 1.375945 6.857772 6.449176 19 C 8.095791 10.207900 6.473313 1.162879 8.917726 20 C 5.511319 7.742273 2.454619 5.390909 6.720175 21 C 6.393251 8.655121 3.724016 4.831617 7.565459 22 C 7.106695 9.356623 4.867431 3.508648 8.162107 23 C 7.044794 9.230722 5.076138 2.592529 7.992430 24 C 6.250225 8.375583 4.238422 3.511323 7.190631 25 C 5.433314 7.592211 2.857606 4.834383 6.514156 26 C 3.988639 4.244573 4.400542 11.270059 4.569796 27 C 4.324948 4.252573 5.167488 11.428364 4.621466 28 C 5.398136 4.793345 6.522825 12.739975 5.448421 29 C 6.099676 5.293831 7.193017 13.832575 6.152255 30 C 5.866557 5.283107 6.667066 13.710860 6.112851 31 C 4.880962 4.781068 5.333734 12.494647 5.373830 32 H 2.099694 2.149602 6.274281 9.437121 1.081367 33 H 3.231973 2.148492 6.090117 12.139930 3.144863 34 H 3.182516 4.908102 1.902349 8.094360 4.277824 35 H 5.081582 6.101702 3.318345 10.928127 6.122460 36 H 6.804445 8.862822 3.348067 7.720368 8.114257 37 H 6.752586 8.984400 4.064769 5.637615 7.959283 38 H 7.925822 10.163876 5.828668 3.486416 8.952630 39 H 6.529145 8.519959 4.881246 3.491907 7.336491 40 H 5.057355 7.087954 2.508651 5.651563 6.104452 41 H 4.100118 4.290291 4.914605 10.616408 4.393603 42 H 7.039247 6.003041 8.269765 14.831895 6.964423 43 H 6.670861 5.986904 7.427303 14.625822 6.902127 44 H 3.257205 3.977300 4.061079 10.898562 4.124785 45 H 2.509433 4.196489 2.737832 9.140756 3.748455 46 H 5.573922 6.819368 2.963687 9.587290 6.547154 47 H 6.605472 7.829786 3.475025 10.541232 7.670728 48 H 6.033846 6.809996 4.161063 11.277633 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744097 2.547242 1.563284 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152575 4.730157 4.783380 3.914721 4.694299 18 C 6.595218 4.327885 4.230247 3.663205 4.348722 19 C 10.230333 8.882766 8.860128 8.893532 9.232962 20 C 7.284061 5.294501 5.230217 4.917839 5.467517 21 C 8.259715 6.318192 6.466222 6.131149 6.767434 22 C 9.124388 7.394789 7.527899 7.325644 7.875345 23 C 9.120611 7.595172 7.562613 7.517965 7.907183 24 C 8.244760 6.768523 6.539467 6.571778 6.834380 25 C 7.283691 5.577560 5.289787 5.211592 5.526855 26 C 3.187781 2.501880 1.520215 2.534913 3.003670 27 C 3.530554 3.554585 2.528351 3.632797 3.691469 28 C 4.168901 4.687579 3.803897 4.786315 4.704178 29 C 4.503646 5.044315 4.345677 5.136568 5.145630 30 C 4.233930 4.364588 3.844056 4.426536 4.674101 31 C 3.585347 3.091975 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508402 4.808385 5.814939 34 H 4.295597 2.645907 1.921542 2.493252 3.074591 35 H 4.885645 2.750795 2.170792 1.093455 2.159325 36 H 8.073348 5.684222 5.842372 4.953421 5.699918 37 H 8.504934 6.461481 6.755481 6.299475 7.055877 38 H 9.958028 8.250109 8.488257 8.260482 8.862088 39 H 8.496005 7.238723 6.887859 7.048132 7.168483 40 H 6.745924 5.109807 4.582079 4.582226 4.738112 41 H 3.809763 3.794616 2.720036 3.876128 3.841095 42 H 5.328232 6.089080 5.429933 6.190918 6.118174 43 H 4.911566 5.047593 4.693957 5.099721 5.387772 44 H 2.743725 1.090947 2.192590 2.822934 4.235047 45 H 3.313023 1.091353 2.182444 2.746394 4.181840 46 H 5.960957 4.205223 2.766984 2.164610 1.092196 47 H 6.773832 4.715212 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217205 6.712440 27 C 4.871202 7.219548 6.525797 10.442683 7.322253 28 C 6.131966 8.520192 7.885140 11.776864 8.707325 29 C 6.577223 8.976024 8.528787 12.829396 9.503761 30 C 5.863391 8.196855 7.934523 12.654994 9.048683 31 C 4.511668 6.824614 6.573914 11.416458 7.715001 32 H 6.717552 7.858972 6.955251 8.688550 7.011034 33 H 5.681828 7.573863 7.147675 11.152986 7.986326 34 H 2.438421 4.158145 3.134369 7.031791 3.726187 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492740 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892630 7.118913 6.249193 9.674097 6.856984 42 H 7.645508 10.047785 9.609155 13.845689 10.576907 43 H 6.507026 8.756776 8.636387 13.551736 9.826342 44 H 3.372596 5.092176 4.961940 9.806324 6.069311 45 H 2.548817 3.861792 3.477730 8.049281 4.410261 46 H 2.756492 4.803649 4.175086 8.525123 5.056951 47 H 2.704896 4.535583 4.423418 9.433455 5.598573 48 H 3.435119 5.728401 5.400113 10.195729 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007544 8.961581 7.862373 6.660557 27 C 8.639135 9.535591 9.288875 8.078750 7.007696 28 C 10.025498 10.920467 10.649302 9.419003 8.374431 29 C 10.786262 11.782324 11.638444 10.462436 9.334675 30 C 10.268267 11.367149 11.386866 10.303465 9.083360 31 C 8.911380 10.036437 10.117919 9.085113 7.830567 32 H 7.761413 8.185154 7.909288 7.165189 6.686166 33 H 8.994887 9.944510 9.993468 9.095099 8.052676 34 H 5.046314 5.933758 5.780069 4.672030 3.486326 35 H 6.797129 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970361 8.591800 7.330648 6.363153 42 H 11.865150 12.848927 12.675959 11.480416 10.375950 43 H 10.999974 12.151718 12.254728 11.216857 9.963313 44 H 7.014837 8.169444 8.490481 7.730031 6.501687 45 H 5.329029 6.429459 6.741464 6.042618 4.859319 46 H 6.421429 7.399886 7.262378 6.094708 4.867638 47 H 6.813355 7.961422 8.092914 7.109050 5.797981 48 H 7.821818 8.914315 8.894380 7.769386 6.492921 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541926 5.454295 6.250328 7.045528 7.114166 33 H 3.003861 3.439692 3.809140 3.825684 3.427340 34 H 3.193490 3.610495 4.997590 5.877850 5.633201 35 H 2.759083 4.045832 5.007389 5.058867 4.098641 36 H 7.272078 8.294960 9.591129 10.017104 9.193428 37 H 8.274168 9.081178 10.453936 11.100058 10.457234 38 H 9.982903 10.554112 11.939679 12.772536 12.313100 39 H 8.090882 8.121504 9.406843 10.543294 10.526770 40 H 5.850888 6.085933 7.431123 8.438510 8.276089 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959723 4.887281 4.937912 4.012275 45 H 3.452594 4.467018 5.684714 6.104644 5.407503 46 H 3.330279 3.687995 4.792466 5.498566 5.264550 47 H 4.011964 4.752240 5.686139 6.010541 5.442428 48 H 2.666319 3.208605 3.972331 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985635 4.160224 0.000000 34 H 4.430153 4.904156 4.871769 0.000000 35 H 2.818474 7.099681 4.746423 3.496033 0.000000 36 H 7.823064 8.658692 8.503197 5.196761 5.216680 37 H 9.077266 8.223407 9.177923 5.574812 6.812903 38 H 10.968046 8.931105 10.784769 6.955777 8.937268 39 H 9.386361 7.220444 9.367251 4.969293 8.062793 40 H 7.080898 6.347627 7.469320 2.716925 5.603334 41 H 3.370826 5.078898 4.003743 3.170890 4.529640 42 H 3.392104 7.810204 4.588061 6.932727 6.068784 43 H 2.137154 7.923261 3.976931 6.554193 4.568834 44 H 2.783444 5.160957 2.709673 3.634152 2.581676 45 H 4.090471 4.596335 3.803751 2.544769 3.047866 46 H 4.263417 7.280267 6.127756 2.638603 3.063296 47 H 4.439472 8.510897 6.752210 3.891695 2.521596 48 H 3.086874 7.768241 5.615349 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743713 10.009863 7.271405 5.399491 42 H 11.085380 12.184618 13.843447 11.519455 9.460386 43 H 9.704460 11.105264 13.066681 11.492363 9.196628 44 H 5.979357 7.016390 8.971322 8.255876 6.075088 45 H 4.761629 5.419014 7.242103 6.629225 4.570227 46 H 5.819867 6.867585 8.431889 6.314244 3.972000 47 H 5.435426 7.015246 8.902931 7.514366 5.115274 48 H 6.733473 8.114480 9.912034 8.024175 5.638485 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933761 4.492460 0.000000 45 H 4.541888 7.159914 6.058749 1.774487 0.000000 46 H 3.526083 6.463853 6.099975 4.760914 4.392314 47 H 4.919928 6.935398 6.024054 4.927445 4.838892 48 H 3.562830 5.198341 4.597862 4.426217 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696108984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152339644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000008 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003194 -0.000002220 2 9 -0.000000423 -0.000001441 -0.000001144 3 9 0.000002475 0.000003110 0.000001559 4 8 0.000000712 0.000001108 0.000000201 5 7 -0.000002246 0.000000772 0.000001189 6 7 -0.000002392 0.000001438 0.000001335 7 7 -0.000002899 0.000002401 0.000002516 8 7 0.000000416 -0.000001038 -0.000000869 9 7 -0.000000280 0.000001694 0.000001205 10 6 -0.000002667 0.000002441 0.000002519 11 6 -0.000002415 0.000001120 0.000001429 12 6 -0.000001392 -0.000000190 0.000000144 13 6 0.000000265 -0.000000093 -0.000000066 14 6 0.000000787 -0.000001340 -0.000001086 15 6 0.000002499 -0.000001089 -0.000001366 16 6 0.000000169 -0.000001793 -0.000001320 17 6 -0.000000652 -0.000002884 -0.000001818 18 6 -0.000000067 -0.000001503 -0.000001153 19 6 -0.000000406 0.000001122 0.000000714 20 6 -0.000000158 -0.000000920 -0.000000521 21 6 -0.000000981 -0.000001413 -0.000000631 22 6 -0.000000926 -0.000000790 -0.000000336 23 6 -0.000000164 0.000000415 0.000000405 24 6 0.000000589 0.000000913 0.000000636 25 6 0.000000721 0.000000193 -0.000000011 26 6 0.000000847 0.000000293 0.000000090 27 6 0.000001369 0.000001503 0.000000809 28 6 0.000001890 0.000001894 0.000000877 29 6 0.000001433 0.000001252 0.000000511 30 6 0.000000681 0.000000047 -0.000000108 31 6 0.000000326 -0.000000335 -0.000000416 32 1 -0.000003152 0.000003154 0.000003020 33 1 -0.000002250 0.000000924 0.000001201 34 1 0.000000585 0.000000447 0.000000245 35 1 0.000000495 -0.000002099 -0.000001472 36 1 -0.000000930 -0.000003538 -0.000002197 37 1 -0.000001667 -0.000002260 -0.000001210 38 1 -0.000001691 -0.000001103 -0.000000396 39 1 0.000001209 0.000001827 0.000000967 40 1 0.000001268 0.000000644 0.000000096 41 1 0.000001711 0.000002108 0.000001110 42 1 0.000001789 0.000001579 0.000000652 43 1 0.000000451 -0.000000572 -0.000000510 44 1 -0.000001856 -0.000001081 -0.000000170 45 1 -0.000001792 -0.000000713 -0.000000046 46 1 0.000002955 -0.000000315 -0.000000970 47 1 0.000003012 -0.000001888 -0.000002092 48 1 0.000002918 -0.000000804 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000077 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 3.73D-11 DEPred=-1.15D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-7.29118454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90090 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00000 -0.00000 -3.04850 D13 0.09834 -0.00000 0.00000 -0.00000 -0.00000 0.09834 D14 -1.57562 0.00000 0.00000 -0.00000 -0.00000 -1.57562 D15 2.56755 -0.00000 0.00000 -0.00000 -0.00000 2.56755 D16 0.51698 0.00000 0.00000 -0.00000 -0.00000 0.51697 D17 1.45052 0.00000 0.00000 -0.00000 -0.00000 1.45052 D18 -0.68949 -0.00000 0.00000 -0.00000 -0.00000 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00000 -0.00000 -2.74007 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D25 -3.13862 -0.00000 0.00000 0.00000 0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 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0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.414982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974805 6.693976 2 9 0 -2.038129 10.787584 2.824710 3 9 0 2.440949 9.512466 0.035172 4 8 0 1.047967 8.396774 4.481101 5 7 0 1.087941 11.138990 5.108309 6 7 0 2.083358 10.848641 5.971072 7 7 0 2.747601 12.428235 4.491603 8 7 0 -0.526358 7.362082 6.472247 9 7 0 3.815193 4.285605 11.925224 10 6 0 3.051652 11.648980 5.561529 11 6 0 1.503435 12.072354 4.231497 12 6 0 -0.148081 10.400037 5.135559 13 6 0 -0.088708 9.166192 4.191895 14 6 0 -1.387573 8.313192 4.362778 15 6 0 -1.368397 7.090116 3.438880 16 6 0 -1.515885 7.867163 5.790907 17 6 0 -2.201035 7.295021 8.054207 18 6 0 -0.886083 7.039123 7.760471 19 6 0 3.019299 4.756714 11.220315 20 6 0 0.115069 6.461039 8.663559 21 6 0 -0.087272 6.431128 10.051187 22 6 0 0.859988 5.870690 10.893295 23 6 0 2.038728 5.334184 10.354918 24 6 0 2.256661 5.367980 8.970765 25 6 0 1.300291 5.927585 8.137029 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189591 9.340265 2.017451 28 6 0 1.330600 9.824673 0.724678 29 6 0 0.366474 10.621249 0.122431 30 6 0 -0.777354 10.936644 0.850032 31 6 0 -0.915589 10.450050 2.140768 32 1 0 4.011455 11.675343 6.058962 33 1 0 0.873577 12.455472 3.441216 34 1 0 0.878917 7.970454 5.343519 35 1 0 -2.246654 8.942980 4.115818 36 1 0 -2.738711 7.101037 8.971628 37 1 0 -0.983904 6.867246 10.480751 38 1 0 0.701034 5.852575 11.966630 39 1 0 3.171246 4.953692 8.558861 40 1 0 1.460909 5.950225 7.064509 41 1 0 1.965242 8.729729 2.462914 42 1 0 0.512657 10.983699 -0.889365 43 1 0 -1.563612 11.555341 0.430263 44 1 0 -0.969567 11.061133 4.855779 45 1 0 -0.295172 10.072932 6.166295 46 1 0 -0.483386 6.483233 3.642202 47 1 0 -2.259507 6.476099 3.593537 48 1 0 -1.340539 7.402888 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240706 4.790767 0.000000 5 N 5.404224 3.887239 5.496628 2.813314 0.000000 6 N 5.880666 5.185555 6.094927 3.050197 1.348895 7 N 7.594298 5.326676 5.334371 4.375105 2.190194 8 N 2.554237 5.227240 7.407091 2.741122 4.327970 9 N 9.347170 12.623647 13.060703 8.942830 10.043760 10 C 7.166385 5.842778 5.956364 3.969751 2.078860 11 C 6.565010 4.021488 5.004108 3.712094 1.346330 12 C 4.052347 3.010398 5.788333 2.423202 1.440328 13 C 4.016545 2.880685 4.878259 1.402739 2.473105 14 C 2.852418 2.985212 5.901187 2.439844 3.830029 15 C 3.745354 3.807494 5.653683 2.938094 5.021352 16 C 1.737269 4.195226 7.175795 2.927356 4.236827 17 C 1.715935 6.290642 9.527329 4.953480 5.854210 18 C 2.542637 6.303959 8.767371 4.042033 5.266843 19 C 8.187102 11.508047 12.167953 7.909057 9.045452 20 C 3.981205 7.579407 9.442986 4.702162 5.955628 21 C 4.702655 8.660630 10.779939 6.014847 6.926552 22 C 6.077075 9.883167 11.561176 6.894394 7.827708 23 C 6.762002 10.152061 11.140779 6.697969 7.882047 24 C 6.290517 9.251558 9.851677 5.549020 7.041948 25 C 4.973160 7.936332 8.932667 4.418865 6.031333 26 C 5.250951 2.377754 3.626516 2.353827 2.971197 27 C 6.422944 3.628302 2.350528 2.641932 3.577589 28 C 7.600968 4.084810 1.343788 4.028585 4.582852 29 C 7.841916 3.621063 2.353818 4.940721 5.064341 30 C 6.917147 2.347579 3.612445 4.792431 4.653299 31 C 5.584531 1.357130 4.071725 3.680849 3.646240 32 H 7.950018 6.917078 6.590187 4.692646 3.120633 33 H 6.755078 3.411739 4.766453 4.193424 2.135012 34 H 4.103579 4.773864 5.744240 0.976776 3.184123 35 H 2.854102 2.261196 6.240962 3.359509 4.114246 36 H 2.453040 7.201807 10.606795 6.015205 6.773002 37 H 4.428905 8.665760 11.306499 6.516422 7.169621 38 H 6.780368 10.743929 12.600864 7.913687 8.667897 39 H 7.116238 9.698060 9.693762 5.743802 7.382708 40 H 4.909275 7.322514 7.941134 3.581916 5.557797 41 H 6.564032 4.515821 2.594784 2.241725 3.684061 42 H 8.880976 4.509914 2.595691 5.985035 6.027201 43 H 7.355699 2.558905 4.512865 5.762480 5.393347 44 H 4.124457 2.311253 6.104771 3.362980 2.074409 45 H 3.460562 3.835989 6.737295 2.730093 2.041768 46 H 4.225134 4.648974 5.544245 2.590450 5.127827 47 H 3.521560 4.385089 6.631424 3.926340 5.936539 48 H 4.645041 3.482841 4.929887 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383822 6.348832 0.000000 9 N 9.029099 11.077044 7.618972 0.000000 10 C 1.321310 1.358097 5.657655 9.762115 0.000000 11 C 2.204519 1.319944 5.597114 11.187990 2.084516 12 C 2.424593 3.593499 3.340509 9.959587 3.461156 13 C 3.273222 4.333058 2.940469 9.943086 4.231075 14 C 4.589388 5.835224 2.469041 10.024012 5.680776 15 C 5.696765 6.822403 3.159796 10.332131 6.695201 16 C 4.677203 6.377215 1.303263 8.881317 5.934404 17 C 5.943374 7.970635 2.304699 7.761208 7.263686 18 C 5.150918 7.275416 1.375945 6.857771 6.449177 19 C 8.095808 10.207919 6.473312 1.162879 8.917748 20 C 5.511325 7.742278 2.454619 5.390908 6.720182 21 C 6.393230 8.655100 3.724014 4.831616 7.565437 22 C 7.106681 9.356610 4.867429 3.508647 8.162093 23 C 7.044809 9.230738 5.076137 2.592529 7.992449 24 C 6.250268 8.375627 4.238423 3.511322 7.190679 25 C 5.433356 7.592252 2.857608 4.834383 6.514202 26 C 3.988637 4.244572 4.400543 11.270058 4.569795 27 C 4.324944 4.252573 5.167484 11.428357 4.621464 28 C 5.398130 4.793344 6.522822 12.739966 5.448417 29 C 6.099672 5.293828 7.193016 13.832569 6.152252 30 C 5.866555 5.283104 6.667068 13.710860 6.112849 31 C 4.880962 4.781066 5.333738 12.494649 5.373829 32 H 2.099694 2.149602 6.274295 9.437149 1.081367 33 H 3.231972 2.148492 6.090122 12.139943 3.144864 34 H 3.182525 4.908111 1.902351 8.094360 4.277834 35 H 5.081586 6.101704 3.318345 10.928126 6.122464 36 H 6.804427 8.862803 3.348067 7.720366 8.114238 37 H 6.752541 8.984354 4.064765 5.637615 7.959236 38 H 7.925794 10.163846 5.828666 3.486415 8.952599 39 H 6.529210 8.520027 4.881248 3.491906 7.336565 40 H 5.057424 7.088021 2.508654 5.651563 6.104525 41 H 4.100111 4.290292 4.914598 10.616396 4.393601 42 H 7.039242 6.003038 8.269764 14.831888 6.964419 43 H 6.670860 5.986900 7.427307 14.625824 6.902124 44 H 3.257205 3.977301 4.061082 10.898567 4.124785 45 H 2.509431 4.196488 2.737839 9.140761 3.748454 46 H 5.573922 6.819370 2.963677 9.587273 6.547157 47 H 6.605474 7.829788 3.475017 10.541217 7.670731 48 H 6.033845 6.809997 4.161056 11.277620 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152561 4.730143 4.783374 3.914721 4.694307 18 C 6.595215 4.327880 4.230244 3.663203 4.348721 19 C 10.230347 8.882772 8.860129 8.893529 9.232950 20 C 7.284064 5.294501 5.230216 4.917837 5.467511 21 C 8.259695 6.318174 6.466210 6.131145 6.767433 22 C 9.124375 7.394776 7.527890 7.325640 7.875341 23 C 9.120622 7.595176 7.562613 7.517963 7.907172 24 C 8.244795 6.768544 6.539478 6.571778 6.834365 25 C 7.283724 5.577583 5.289799 5.211593 5.526841 26 C 3.187779 2.501882 1.520215 2.534915 3.003671 27 C 3.530553 3.554585 2.528350 3.632796 3.691468 28 C 4.168899 4.687581 3.803897 4.786315 4.704178 29 C 4.503644 5.044318 4.345678 5.136570 5.145630 30 C 4.233928 4.364593 3.844058 4.426539 4.674104 31 C 3.585344 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156851 6.582598 7.538697 33 H 1.080761 2.852962 3.508400 4.808384 5.814938 34 H 4.295603 2.645911 1.921543 2.493251 3.074584 35 H 4.885646 2.750799 2.170793 1.093454 2.159325 36 H 8.073329 5.684205 5.842365 4.953422 5.699927 37 H 8.504892 6.461446 6.755460 6.299468 7.055880 38 H 9.958001 8.250087 8.488242 8.260477 8.862086 39 H 8.496060 7.238757 6.887878 7.048134 7.168464 40 H 6.745979 5.109846 4.582104 4.582228 4.738092 41 H 3.809763 3.794613 2.720034 3.876125 3.841092 42 H 5.328230 6.089083 5.429933 6.190920 6.118175 43 H 4.911564 5.047599 4.693958 5.099725 5.387775 44 H 2.743727 1.090947 2.192591 2.822935 4.235049 45 H 3.313023 1.091353 2.182443 2.746397 4.181841 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033518 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217948 5.720222 10.217204 6.712438 27 C 4.871201 7.219542 6.525791 10.442675 7.322246 28 C 6.131965 8.520187 7.885135 11.776855 8.707318 29 C 6.577224 8.976022 8.528785 12.829390 9.503758 30 C 5.863394 8.196855 7.934523 12.654994 9.048683 31 C 4.511671 6.824613 6.573914 11.416461 7.715003 32 H 6.717557 7.858960 6.955253 8.688577 7.011042 33 H 5.681826 7.573848 7.147670 11.152998 7.986327 34 H 2.438422 4.158142 3.134367 7.031790 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748183 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892626 7.118905 6.249184 9.674086 6.856974 42 H 7.645509 10.047783 9.609152 13.845683 10.576903 43 H 6.507030 8.756778 8.636389 13.551738 9.826344 44 H 3.372591 5.092157 4.961932 9.806328 6.069307 45 H 2.548818 3.861776 3.477724 8.049286 4.410260 46 H 2.756493 4.803656 4.175083 8.525108 5.056943 47 H 2.704897 4.535596 4.423418 9.433441 5.598568 48 H 3.435119 5.728407 5.400111 10.195716 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973707 9.007534 8.961580 7.862382 6.660567 27 C 8.639118 9.535575 9.288868 8.078754 7.007701 28 C 10.025481 10.920451 10.649294 9.419005 8.374435 29 C 10.786249 11.782312 11.638439 10.462440 9.334681 30 C 10.268258 11.367142 11.386866 10.303474 9.083369 31 C 8.911373 10.036431 10.117921 9.085123 7.830578 32 H 7.761392 8.185140 7.909310 7.165245 6.686217 33 H 8.994868 9.944497 9.993477 9.095129 8.052704 34 H 5.046303 5.933749 5.780068 4.672040 3.486339 35 H 6.797126 8.063769 8.385360 7.525356 6.151711 36 H 2.940129 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190131 8.970340 8.591789 7.330648 6.363155 42 H 11.865137 12.848913 12.675954 11.480419 10.375955 43 H 10.999968 12.151713 12.254730 11.216867 9.963323 44 H 7.014817 8.169429 8.490484 7.730049 6.501705 45 H 5.329009 6.429445 6.741467 6.042638 4.859341 46 H 6.421426 7.399879 7.262364 6.094689 4.867619 47 H 6.813359 7.961422 8.092902 7.109029 5.797960 48 H 7.821815 8.914310 8.894369 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541926 5.454293 6.250324 7.045523 7.114163 33 H 3.003859 3.439693 3.809141 3.825685 3.427338 34 H 3.193489 3.610489 4.997584 5.877846 5.633201 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272074 8.294954 9.591125 10.017102 9.193428 37 H 8.274147 9.081153 10.453912 11.100038 10.457218 38 H 9.982887 10.554090 11.939657 12.772518 12.313088 39 H 8.090899 8.121517 9.406852 10.543306 10.526785 40 H 5.850908 6.085950 7.431137 8.438525 8.276106 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887289 4.937923 4.012287 45 H 3.452595 4.467015 5.684713 6.104647 5.407509 46 H 3.330281 3.687994 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686139 6.010543 5.442431 48 H 2.666320 3.208604 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904167 4.871773 0.000000 35 H 2.818478 7.099686 4.746423 3.496034 0.000000 36 H 7.823062 8.658674 8.503178 5.196757 5.216680 37 H 9.077250 8.223359 9.177884 5.574793 6.812897 38 H 10.968036 8.931072 10.784744 6.955763 8.937265 39 H 9.386378 7.220530 9.367299 4.969311 8.062797 40 H 7.080918 6.347708 7.469368 2.716955 5.603337 41 H 3.370826 5.078897 4.003744 3.170881 4.529639 42 H 3.392104 7.810199 4.588062 6.932722 6.068788 43 H 2.137154 7.923258 3.976929 6.554193 4.568840 44 H 2.783454 5.160957 2.709676 3.634155 2.581679 45 H 4.090477 4.596333 3.803752 2.544771 3.047873 46 H 4.263419 7.280270 6.127755 2.638594 3.063296 47 H 4.439476 8.510901 6.752209 3.891689 2.521595 48 H 3.086877 7.768243 5.615348 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326254 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194093 8.743684 10.009837 7.271415 5.399506 42 H 11.085379 12.184597 13.843429 11.519465 9.460400 43 H 9.704462 11.105251 13.066672 11.492378 9.196645 44 H 5.979335 7.016353 8.971298 8.255907 6.075121 45 H 4.761610 5.418976 7.242080 6.629257 4.570265 46 H 5.819876 6.867586 8.431885 6.314220 3.971973 47 H 5.435443 7.015260 8.902936 7.514337 5.115241 48 H 6.733482 8.114481 9.912031 8.024157 5.638467 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933772 4.492473 0.000000 45 H 4.541882 7.159917 6.058757 1.774487 0.000000 46 H 3.526080 6.463853 6.099977 4.760915 4.392313 47 H 4.919925 6.935399 6.024058 4.927447 4.838895 48 H 3.562828 5.198342 4.597864 4.426221 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695399225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151629868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000004 0.000008 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2411 606. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000396 -0.000003292 -0.000002199 2 9 -0.000000224 -0.000001638 -0.000000836 3 9 0.000002568 0.000003068 0.000001502 4 8 0.000000732 0.000000576 0.000000680 5 7 -0.000001922 0.000000672 0.000000937 6 7 -0.000002430 0.000001487 0.000001884 7 7 -0.000002798 0.000002308 0.000002251 8 7 0.000000385 -0.000000955 -0.000000749 9 7 -0.000000252 0.000001605 0.000001254 10 6 -0.000003030 0.000002350 0.000002268 11 6 -0.000002420 0.000001542 0.000001658 12 6 -0.000001507 -0.000000502 0.000000079 13 6 0.000000165 -0.000000129 -0.000000181 14 6 0.000000958 -0.000001225 -0.000001169 15 6 0.000002566 -0.000001041 -0.000001405 16 6 0.000000606 -0.000001636 -0.000001274 17 6 -0.000000451 -0.000002782 -0.000001891 18 6 -0.000000124 -0.000001693 -0.000001074 19 6 -0.000000174 0.000001131 0.000000882 20 6 -0.000000162 -0.000000918 -0.000000649 21 6 -0.000001040 -0.000001389 -0.000000818 22 6 -0.000001086 -0.000000734 -0.000000220 23 6 -0.000000229 0.000000397 0.000000324 24 6 0.000000634 0.000000933 0.000000425 25 6 0.000000574 0.000000315 0.000000040 26 6 0.000000518 0.000000433 0.000000004 27 6 0.000001495 0.000001560 0.000000622 28 6 0.000001720 0.000001980 0.000000991 29 6 0.000001502 0.000001210 0.000000447 30 6 0.000000777 0.000000032 -0.000000176 31 6 0.000000289 -0.000000381 -0.000000212 32 1 -0.000003213 0.000003125 0.000002987 33 1 -0.000002232 0.000000948 0.000001222 34 1 0.000000550 0.000000579 0.000000178 35 1 0.000000445 -0.000001887 -0.000001572 36 1 -0.000000932 -0.000003512 -0.000002262 37 1 -0.000001664 -0.000002327 -0.000001186 38 1 -0.000001695 -0.000001148 -0.000000347 39 1 0.000001251 0.000001839 0.000000974 40 1 0.000001298 0.000000641 0.000000162 41 1 0.000001660 0.000002150 0.000001013 42 1 0.000001774 0.000001587 0.000000656 43 1 0.000000441 -0.000000556 -0.000000510 44 1 -0.000001914 -0.000000971 -0.000000341 45 1 -0.000001858 -0.000000729 -0.000000037 46 1 0.000002954 -0.000000326 -0.000000966 47 1 0.000002979 -0.000001889 -0.000002071 48 1 0.000002916 -0.000000806 -0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003512 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000607 RMS 0.000000082 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= -2.27D-11 DEPred=-1.41D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.26811081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-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 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.135348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974790 6.693970 2 9 0 -2.038126 10.787587 2.824721 3 9 0 2.440937 9.512466 0.035160 4 8 0 1.047966 8.396766 4.481098 5 7 0 1.087951 11.138982 5.108308 6 7 0 2.083366 10.848629 5.971072 7 7 0 2.747619 12.428216 4.491601 8 7 0 -0.526356 7.362089 6.472250 9 7 0 3.815195 4.285625 11.925235 10 6 0 3.051665 11.648960 5.561528 11 6 0 1.503451 12.072345 4.231497 12 6 0 -0.148074 10.400035 5.135556 13 6 0 -0.088706 9.166190 4.191893 14 6 0 -1.387573 8.313195 4.362778 15 6 0 -1.368406 7.090120 3.438879 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201040 7.295007 8.054202 18 6 0 -0.886084 7.039121 7.760470 19 6 0 3.019301 4.756731 11.220323 20 6 0 0.115068 6.461041 8.663561 21 6 0 -0.087286 6.431107 10.051186 22 6 0 0.859974 5.870673 10.893296 23 6 0 2.038729 5.334196 10.354924 24 6 0 2.256676 5.368014 8.970774 25 6 0 1.300304 5.927614 8.137035 26 6 0 0.048404 9.649376 2.757045 27 6 0 1.189586 9.340263 2.017443 28 6 0 1.330591 9.824674 0.724671 29 6 0 0.366465 10.621253 0.122430 30 6 0 -0.777360 10.936649 0.850037 31 6 0 -0.915590 10.450053 2.140772 32 1 0 4.011468 11.675317 6.058960 33 1 0 0.873595 12.455467 3.441217 34 1 0 0.878917 7.970453 5.343519 35 1 0 -2.246652 8.942988 4.115822 36 1 0 -2.738719 7.101017 8.971618 37 1 0 -0.983931 6.867202 10.480747 38 1 0 0.701009 5.852541 11.966629 39 1 0 3.171272 4.953747 8.558874 40 1 0 1.460934 5.950270 7.064518 41 1 0 1.965238 8.729724 2.462901 42 1 0 0.512643 10.983706 -0.889366 43 1 0 -1.563618 11.555350 0.430273 44 1 0 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6.290637 9.527334 4.953482 5.854220 18 C 2.542637 6.303952 8.767378 4.042034 5.266844 19 C 8.187103 11.508037 12.167966 7.909057 9.045439 20 C 3.981206 7.579399 9.442995 4.702162 5.955624 21 C 4.702655 8.660628 10.779956 6.014856 6.926566 22 C 6.077075 9.883163 11.561195 6.894402 7.827716 23 C 6.762003 10.152053 11.140792 6.697969 7.882037 24 C 6.290518 9.251543 9.851682 5.549010 7.041920 25 C 4.973161 7.936317 8.932670 4.418854 6.031305 26 C 5.250955 2.377753 3.626516 2.353829 2.971199 27 C 6.422948 3.628301 2.350528 2.641937 3.577592 28 C 7.600969 4.084809 1.343788 4.028590 4.582855 29 C 7.841916 3.621063 2.353818 4.940725 5.064342 30 C 6.917146 2.347579 3.612445 4.792434 4.653300 31 C 5.584532 1.357130 4.071725 3.680850 3.646240 32 H 7.950028 6.917077 6.590195 4.692642 3.120632 33 H 6.755094 3.411745 4.766450 4.193425 2.135012 34 H 4.103581 4.773858 5.744248 0.976776 3.184116 35 H 2.854103 2.261188 6.240961 3.359508 4.114244 36 H 2.453039 7.201804 10.606800 6.015208 6.773016 37 H 4.428905 8.665764 11.306522 6.516438 7.169652 38 H 6.780368 10.743929 12.600887 7.913700 8.667915 39 H 7.116240 9.698042 9.693761 5.743785 7.382666 40 H 4.909278 7.322495 7.941128 3.581892 5.557752 41 H 6.564038 4.515820 2.594784 2.241732 3.684065 42 H 8.880975 4.509914 2.595691 5.985040 6.027203 43 H 7.355696 2.558906 4.512865 5.762482 5.393347 44 H 4.124478 2.311241 6.104764 3.362981 2.074409 45 H 3.460576 3.835977 6.737298 2.730096 2.041769 46 H 4.225123 4.648969 5.544249 2.590450 5.127827 47 H 3.521542 4.385083 6.631426 3.926340 5.936538 48 H 4.645031 3.482838 4.929889 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383810 6.348821 0.000000 9 N 9.029081 11.077022 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762092 0.000000 11 C 2.204520 1.319944 5.597107 11.187975 2.084516 12 C 2.424593 3.593499 3.340504 9.959581 3.461156 13 C 3.273221 4.333057 2.940467 9.943085 4.231073 14 C 4.589385 5.835221 2.469042 10.024015 5.680772 15 C 5.696764 6.822401 3.159802 10.332141 6.695199 16 C 4.677198 6.377213 1.303263 8.881318 5.934399 17 C 5.943382 7.970645 2.304699 7.761209 7.263693 18 C 5.150916 7.275415 1.375945 6.857772 6.449173 19 C 8.095791 10.207899 6.473313 1.162879 8.917726 20 C 5.511317 7.742271 2.454619 5.390909 6.720172 21 C 6.393243 8.655113 3.724016 4.831616 7.565450 22 C 7.106688 9.356617 4.867431 3.508648 8.162099 23 C 7.044794 9.230721 5.076138 2.592529 7.992430 24 C 6.250231 8.375588 4.238423 3.511323 7.190637 25 C 5.433320 7.592216 2.857607 4.834383 6.514162 26 C 3.988640 4.244573 4.400543 11.270059 4.569797 27 C 4.324950 4.252573 5.167488 11.428364 4.621467 28 C 5.398137 4.793346 6.522825 12.739975 5.448422 29 C 6.099677 5.293833 7.193017 13.832575 6.152257 30 C 5.866558 5.283109 6.667066 13.710861 6.112853 31 C 4.880963 4.781070 5.333734 12.494647 5.373831 32 H 2.099694 2.149602 6.274280 9.437120 1.081367 33 H 3.231973 2.148492 6.090117 12.139930 3.144863 34 H 3.182517 4.908102 1.902349 8.094360 4.277824 35 H 5.081582 6.101703 3.318345 10.928127 6.122460 36 H 6.804438 8.862817 3.348067 7.720368 8.114250 37 H 6.752573 8.984387 4.064768 5.637615 7.959269 38 H 7.925813 10.163866 5.828668 3.486415 8.952619 39 H 6.529157 8.519969 4.881246 3.491907 7.336502 40 H 5.057368 7.087965 2.508652 5.651563 6.104464 41 H 4.100119 4.290290 4.914605 10.616408 4.393604 42 H 7.039249 6.003043 8.269765 14.831895 6.964426 43 H 6.670862 5.986906 7.427303 14.625822 6.902128 44 H 3.257205 3.977301 4.061080 10.898563 4.124785 45 H 2.509432 4.196489 2.737833 9.140757 3.748455 46 H 5.573922 6.819367 2.963685 9.587287 6.547154 47 H 6.605472 7.829786 3.475024 10.541229 7.670728 48 H 6.033846 6.809996 4.161062 11.277631 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547242 1.563284 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152572 4.730154 4.783379 3.914721 4.694301 18 C 6.595216 4.327884 4.230246 3.663204 4.348722 19 C 10.230333 8.882767 8.860128 8.893531 9.232960 20 C 7.284060 5.294501 5.230217 4.917838 5.467516 21 C 8.259709 6.318188 6.466220 6.131148 6.767434 22 C 9.124383 7.394786 7.527897 7.325643 7.875345 23 C 9.120611 7.595172 7.562613 7.517965 7.907181 24 C 8.244765 6.768527 6.539470 6.571778 6.834378 25 C 7.283696 5.577565 5.289790 5.211593 5.526853 26 C 3.187782 2.501880 1.520215 2.534913 3.003670 27 C 3.530555 3.554585 2.528351 3.632797 3.691469 28 C 4.168901 4.687579 3.803897 4.786315 4.704178 29 C 4.503647 5.044315 4.345677 5.136568 5.145630 30 C 4.233931 4.364588 3.844056 4.426536 4.674102 31 C 3.585348 3.091975 2.557173 3.118692 3.630327 32 H 3.128483 4.447562 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508402 4.808386 5.814939 34 H 4.295597 2.645908 1.921542 2.493251 3.074589 35 H 4.885645 2.750795 2.170792 1.093455 2.159325 36 H 8.073343 5.684219 5.842370 4.953421 5.699919 37 H 8.504923 6.461473 6.755477 6.299473 7.055878 38 H 9.958019 8.250104 8.488254 8.260481 8.862087 39 H 8.496014 7.238731 6.887863 7.048133 7.168480 40 H 6.745934 5.109816 4.582085 4.582227 4.738109 41 H 3.809763 3.794616 2.720036 3.876128 3.841095 42 H 5.328233 6.089080 5.429933 6.190918 6.118174 43 H 4.911567 5.047593 4.693957 5.099721 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746394 4.181839 46 H 5.960957 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715212 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217951 5.720224 10.217205 6.712440 27 C 4.871202 7.219547 6.525796 10.442683 7.322252 28 C 6.131966 8.520191 7.885140 11.776864 8.707324 29 C 6.577223 8.976023 8.528787 12.829396 9.503761 30 C 5.863391 8.196854 7.934522 12.654994 9.048682 31 C 4.511668 6.824613 6.573913 11.416459 7.715001 32 H 6.717551 7.858966 6.955247 8.688549 7.011031 33 H 5.681828 7.573860 7.147673 11.152986 7.986325 34 H 2.438420 4.158144 3.134368 7.031791 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596059 2.151553 41 H 4.892630 7.118913 6.249193 9.674097 6.856984 42 H 7.645508 10.047784 9.609154 13.845689 10.576907 43 H 6.507025 8.756775 8.636386 13.551736 9.826342 44 H 3.372595 5.092173 4.961939 9.806325 6.069311 45 H 2.548816 3.861788 3.477728 8.049282 4.410261 46 H 2.756492 4.803651 4.175086 8.525121 5.056949 47 H 2.704896 4.535585 4.423418 9.433453 5.598572 48 H 3.435119 5.728402 5.400112 10.195727 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007542 8.961581 7.862376 6.660560 27 C 8.639132 9.535589 9.288875 8.078753 7.007698 28 C 10.025495 10.920465 10.649302 9.419006 8.374434 29 C 10.786260 11.782322 11.638444 10.462438 9.334677 30 C 10.268264 11.367147 11.386866 10.303468 9.083362 31 C 8.911377 10.036434 10.117919 9.085115 7.830569 32 H 7.761403 8.185145 7.909287 7.165196 6.686172 33 H 8.994882 9.944505 9.993468 9.095104 8.052681 34 H 5.046311 5.933756 5.780069 4.672032 3.486329 35 H 6.797128 8.063771 8.385360 7.525355 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190149 8.970358 8.591800 7.330650 6.363156 42 H 11.865148 12.848924 12.675959 11.480418 10.375952 43 H 10.999971 12.151716 12.254728 11.216859 9.963315 44 H 7.014833 8.169441 8.490482 7.730035 6.501692 45 H 5.329024 6.429456 6.741465 6.042623 4.859324 46 H 6.421429 7.399885 7.262375 6.094705 4.867634 47 H 6.813356 7.961422 8.092912 7.109046 5.797977 48 H 7.821818 8.914315 8.894379 7.769384 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454297 6.250330 7.045530 7.114168 33 H 3.003861 3.439692 3.809139 3.825685 3.427342 34 H 3.193490 3.610495 4.997590 5.877850 5.633201 35 H 2.759083 4.045831 5.007389 5.058866 4.098641 36 H 7.272077 8.294960 9.591128 10.017104 9.193427 37 H 8.274163 9.081174 10.453931 11.100054 10.457230 38 H 9.982899 10.554108 11.939675 12.772532 12.313097 39 H 8.090887 8.121509 9.406847 10.543299 10.526774 40 H 5.850893 6.085938 7.431128 8.438515 8.276093 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959723 4.887281 4.937912 4.012275 45 H 3.452594 4.467018 5.684714 6.104644 5.407503 46 H 3.330280 3.687996 4.792467 5.498567 5.264551 47 H 4.011964 4.752240 5.686140 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985636 4.160224 0.000000 34 H 4.430153 4.904156 4.871769 0.000000 35 H 2.818473 7.099681 4.746424 3.496033 0.000000 36 H 7.823062 8.658685 8.503193 5.196760 5.216680 37 H 9.077261 8.223392 9.177914 5.574807 6.812901 38 H 10.968043 8.931092 10.784762 6.955774 8.937267 39 H 9.386365 7.220457 9.367259 4.969297 8.062794 40 H 7.080903 6.347640 7.469329 2.716932 5.603335 41 H 3.370826 5.078899 4.003742 3.170890 4.529640 42 H 3.392104 7.810207 4.588061 6.932727 6.068784 43 H 2.137154 7.923263 3.976933 6.554193 4.568833 44 H 2.783444 5.160957 2.709674 3.634153 2.581676 45 H 4.090471 4.596334 3.803751 2.544770 3.047866 46 H 4.263417 7.280266 6.127756 2.638601 3.063296 47 H 4.439473 8.510896 6.752211 3.891693 2.521596 48 H 3.086875 7.768241 5.615350 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743708 10.009860 7.271409 5.399496 42 H 11.085379 12.184613 13.843444 11.519459 9.460391 43 H 9.704459 11.105259 13.066678 11.492366 9.196632 44 H 5.979354 7.016383 8.971317 8.255883 6.075096 45 H 4.761625 5.419005 7.242098 6.629232 4.570236 46 H 5.819868 6.867585 8.431889 6.314240 3.971995 47 H 5.435429 7.015249 8.902932 7.514360 5.115268 48 H 6.733475 8.114480 9.912034 8.024172 5.638482 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933761 4.492460 0.000000 45 H 4.541889 7.159914 6.058748 1.774487 0.000000 46 H 3.526084 6.463854 6.099976 4.760914 4.392314 47 H 4.919928 6.935399 6.024055 4.927446 4.838892 48 H 3.562830 5.198342 4.597863 4.426218 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696686251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152916906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000007 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2627. Iteration 1 A*A^-1 deviation from orthogonality is 4.64D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2247 849. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 -0.000003183 -0.000002231 2 9 -0.000000508 -0.000001412 -0.000001099 3 9 0.000002464 0.000003109 0.000001569 4 8 0.000000724 0.000001109 0.000000157 5 7 -0.000002334 0.000000882 0.000001186 6 7 -0.000002341 0.000001348 0.000001337 7 7 -0.000002985 0.000002463 0.000002569 8 7 0.000000371 -0.000000978 -0.000000942 9 7 -0.000000306 0.000001712 0.000001181 10 6 -0.000002620 0.000002462 0.000002492 11 6 -0.000002333 0.000001033 0.000001333 12 6 -0.000001452 -0.000000199 0.000000175 13 6 0.000000240 -0.000000074 -0.000000092 14 6 0.000000783 -0.000001328 -0.000001041 15 6 0.000002512 -0.000001088 -0.000001371 16 6 0.000000157 -0.000001817 -0.000001359 17 6 -0.000000631 -0.000002898 -0.000001840 18 6 -0.000000105 -0.000001531 -0.000001018 19 6 -0.000000150 0.000000962 0.000000942 20 6 -0.000000172 -0.000000905 -0.000000574 21 6 -0.000000994 -0.000001408 -0.000000650 22 6 -0.000001083 -0.000000717 -0.000000269 23 6 -0.000000261 0.000000476 0.000000329 24 6 0.000000606 0.000000924 0.000000450 25 6 0.000000687 0.000000216 -0.000000008 26 6 0.000000854 0.000000291 0.000000140 27 6 0.000001330 0.000001516 0.000000828 28 6 0.000001868 0.000001925 0.000000835 29 6 0.000001432 0.000001238 0.000000538 30 6 0.000000700 0.000000048 -0.000000133 31 6 0.000000469 -0.000000380 -0.000000486 32 1 -0.000003149 0.000003152 0.000003028 33 1 -0.000002234 0.000000903 0.000001231 34 1 0.000000609 0.000000434 0.000000275 35 1 0.000000499 -0.000002120 -0.000001461 36 1 -0.000000930 -0.000003540 -0.000002205 37 1 -0.000001668 -0.000002271 -0.000001198 38 1 -0.000001678 -0.000001120 -0.000000365 39 1 0.000001258 0.000001811 0.000000972 40 1 0.000001282 0.000000646 0.000000084 41 1 0.000001725 0.000002095 0.000001113 42 1 0.000001785 0.000001573 0.000000671 43 1 0.000000452 -0.000000571 -0.000000508 44 1 -0.000001840 -0.000001084 -0.000000160 45 1 -0.000001790 -0.000000698 -0.000000060 46 1 0.000002947 -0.000000315 -0.000000974 47 1 0.000003006 -0.000001890 -0.000002092 48 1 0.000002918 -0.000000803 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000080 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= 3.00D-11 DEPred=-1.14D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.52947931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.128661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974805 6.693977 2 9 0 -2.038128 10.787584 2.824711 3 9 0 2.440949 9.512465 0.035173 4 8 0 1.047967 8.396773 4.481101 5 7 0 1.087942 11.138990 5.108307 6 7 0 2.083361 10.848642 5.971069 7 7 0 2.747599 12.428238 4.491600 8 7 0 -0.526358 7.362082 6.472248 9 7 0 3.815192 4.285604 11.925225 10 6 0 3.051653 11.648982 5.561525 11 6 0 1.503434 12.072355 4.231495 12 6 0 -0.148080 10.400037 5.135559 13 6 0 -0.088708 9.166192 4.191895 14 6 0 -1.387573 8.313192 4.362778 15 6 0 -1.368398 7.090116 3.438881 16 6 0 -1.515885 7.867163 5.790907 17 6 0 -2.201035 7.295021 8.054208 18 6 0 -0.886083 7.039123 7.760471 19 6 0 3.019298 4.756713 11.220315 20 6 0 0.115068 6.461039 8.663560 21 6 0 -0.087273 6.431126 10.051187 22 6 0 0.859986 5.870687 10.893295 23 6 0 2.038728 5.334183 10.354918 24 6 0 2.256662 5.367981 8.970765 25 6 0 1.300291 5.927587 8.137029 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189591 9.340264 2.017451 28 6 0 1.330600 9.824673 0.724678 29 6 0 0.366475 10.621248 0.122432 30 6 0 -0.777354 10.936644 0.850033 31 6 0 -0.915588 10.450050 2.140769 32 1 0 4.011456 11.675346 6.058957 33 1 0 0.873574 12.455473 3.441216 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246654 8.942980 4.115819 36 1 0 -2.738712 7.101037 8.971628 37 1 0 -0.983907 6.867241 10.480751 38 1 0 0.701032 5.852570 11.966630 39 1 0 3.171248 4.953695 8.558862 40 1 0 1.460911 5.950228 7.064510 41 1 0 1.965242 8.729728 2.462915 42 1 0 0.512657 10.983699 -0.889364 43 1 0 -1.563611 11.555341 0.430264 44 1 0 -0.969566 11.061132 4.855779 45 1 0 -0.295170 10.072932 6.166295 46 1 0 -0.483386 6.483233 3.642202 47 1 0 -2.259508 6.476100 3.593538 48 1 0 -1.340539 7.402889 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240706 4.790767 0.000000 5 N 5.404226 3.887237 5.496627 2.813315 0.000000 6 N 5.880668 5.185553 6.094924 3.050197 1.348895 7 N 7.594299 5.326673 5.334371 4.375107 2.190194 8 N 2.554236 5.227240 7.407091 2.741122 4.327971 9 N 9.347171 12.623647 13.060703 8.942831 10.043762 10 C 7.166387 5.842776 5.956361 3.969753 2.078860 11 C 6.565011 4.021485 5.004108 3.712096 1.346330 12 C 4.052348 3.010397 5.788333 2.423202 1.440328 13 C 4.016545 2.880685 4.878259 1.402739 2.473105 14 C 2.852418 2.985212 5.901187 2.439844 3.830029 15 C 3.745354 3.807494 5.653683 2.938094 5.021352 16 C 1.737268 4.195225 7.175795 2.927356 4.236827 17 C 1.715935 6.290641 9.527330 4.953480 5.854212 18 C 2.542637 6.303958 8.767372 4.042033 5.266845 19 C 8.187102 11.508047 12.167953 7.909057 9.045454 20 C 3.981205 7.579406 9.442986 4.702162 5.955630 21 C 4.702656 8.660630 10.779940 6.014848 6.926556 22 C 6.077075 9.883167 11.561177 6.894395 7.827712 23 C 6.762002 10.152061 11.140779 6.697969 7.882049 24 C 6.290517 9.251557 9.851676 5.549019 7.041948 25 C 4.973160 7.936330 8.932667 4.418864 6.031333 26 C 5.250951 2.377754 3.626516 2.353827 2.971196 27 C 6.422944 3.628302 2.350528 2.641932 3.577588 28 C 7.600967 4.084810 1.343788 4.028585 4.582851 29 C 7.841916 3.621063 2.353818 4.940721 5.064339 30 C 6.917147 2.347579 3.612445 4.792431 4.653297 31 C 5.584531 1.357130 4.071725 3.680849 3.646239 32 H 7.950020 6.917076 6.590184 4.692647 3.120633 33 H 6.755077 3.411736 4.766455 4.193426 2.135012 34 H 4.103580 4.773864 5.744240 0.976776 3.184123 35 H 2.854102 2.261195 6.240963 3.359509 4.114246 36 H 2.453040 7.201807 10.606795 6.015206 6.773005 37 H 4.428905 8.665761 11.306501 6.516424 7.169627 38 H 6.780368 10.743930 12.600866 7.913689 8.667902 39 H 7.116238 9.698059 9.693761 5.743800 7.382707 40 H 4.909275 7.322512 7.941133 3.581914 5.557795 41 H 6.564032 4.515821 2.594784 2.241725 3.684061 42 H 8.880976 4.509914 2.595691 5.985035 6.027199 43 H 7.355699 2.558905 4.512865 5.762480 5.393345 44 H 4.124457 2.311253 6.104772 3.362980 2.074409 45 H 3.460564 3.835990 6.737295 2.730092 2.041768 46 H 4.225133 4.648973 5.544245 2.590450 5.127828 47 H 3.521559 4.385088 6.631424 3.926340 5.936539 48 H 4.645040 3.482841 4.929887 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383824 6.348834 0.000000 9 N 9.029102 11.077049 7.618972 0.000000 10 C 1.321310 1.358097 5.657658 9.762121 0.000000 11 C 2.204519 1.319944 5.597115 11.187993 2.084516 12 C 2.424593 3.593499 3.340509 9.959587 3.461156 13 C 3.273221 4.333059 2.940469 9.943086 4.231076 14 C 4.589388 5.835224 2.469041 10.024012 5.680776 15 C 5.696765 6.822403 3.159796 10.332131 6.695202 16 C 4.677204 6.377217 1.303263 8.881317 5.934406 17 C 5.943378 7.970638 2.304699 7.761208 7.263689 18 C 5.150921 7.275419 1.375945 6.857772 6.449181 19 C 8.095812 10.207924 6.473312 1.162879 8.917753 20 C 5.511329 7.742282 2.454619 5.390908 6.720186 21 C 6.393236 8.655106 3.724014 4.831617 7.565444 22 C 7.106687 9.356616 4.867430 3.508648 8.162100 23 C 7.044812 9.230742 5.076137 2.592529 7.992454 24 C 6.250269 8.375629 4.238423 3.511323 7.190682 25 C 5.433357 7.592254 2.857608 4.834383 6.514204 26 C 3.988635 4.244572 4.400543 11.270058 4.569794 27 C 4.324941 4.252573 5.167485 11.428357 4.621462 28 C 5.398127 4.793343 6.522822 12.739966 5.448415 29 C 6.099669 5.293826 7.193016 13.832569 6.152248 30 C 5.866553 5.283101 6.667068 13.710860 6.112846 31 C 4.880960 4.781064 5.333738 12.494649 5.373827 32 H 2.099694 2.149602 6.274298 9.437156 1.081367 33 H 3.231972 2.148492 6.090123 12.139946 3.144864 34 H 3.182526 4.908113 1.902352 8.094360 4.277836 35 H 5.081587 6.101704 3.318345 10.928126 6.122464 36 H 6.804431 8.862806 3.348067 7.720367 8.114243 37 H 6.752549 8.984361 4.064765 5.637615 7.959244 38 H 7.925801 10.163853 5.828666 3.486416 8.952607 39 H 6.529209 8.520029 4.881247 3.491906 7.336566 40 H 5.057422 7.088021 2.508654 5.651563 6.104525 41 H 4.100109 4.290294 4.914598 10.616396 4.393600 42 H 7.039239 6.003035 8.269764 14.831888 6.964415 43 H 6.670858 5.986897 7.427307 14.625824 6.902121 44 H 3.257205 3.977301 4.061081 10.898567 4.124785 45 H 2.509432 4.196488 2.737839 9.140761 3.748454 46 H 5.573922 6.819372 2.963677 9.587274 6.547158 47 H 6.605474 7.829788 3.475017 10.541218 7.670732 48 H 6.033844 6.809997 4.161057 11.277620 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152562 4.730144 4.783374 3.914721 4.694307 18 C 6.595217 4.327881 4.230244 3.663204 4.348721 19 C 10.230351 8.882773 8.860130 8.893529 9.232950 20 C 7.284067 5.294501 5.230216 4.917837 5.467511 21 C 8.259699 6.318176 6.466211 6.131145 6.767432 22 C 9.124379 7.394778 7.527891 7.325640 7.875341 23 C 9.120625 7.595177 7.562613 7.517963 7.907173 24 C 8.244796 6.768543 6.539477 6.571777 6.834366 25 C 7.283724 5.577581 5.289798 5.211592 5.526841 26 C 3.187778 2.501882 1.520215 2.534915 3.003671 27 C 3.530553 3.554585 2.528350 3.632796 3.691468 28 C 4.168899 4.687580 3.803896 4.786315 4.704178 29 C 4.503642 5.044318 4.345678 5.136570 5.145630 30 C 4.233925 4.364593 3.844058 4.426539 4.674103 31 C 3.585342 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156851 6.582599 7.538697 33 H 1.080761 2.852962 3.508401 4.808384 5.814937 34 H 4.295605 2.645911 1.921544 2.493252 3.074585 35 H 4.885645 2.750799 2.170793 1.093454 2.159325 36 H 8.073331 5.684206 5.842365 4.953422 5.699927 37 H 8.504897 6.461449 6.755462 6.299469 7.055880 38 H 9.958006 8.250089 8.488243 8.260477 8.862086 39 H 8.496060 7.238755 6.887876 7.048133 7.168465 40 H 6.745978 5.109843 4.582102 4.582228 4.738092 41 H 3.809764 3.794613 2.720034 3.876126 3.841092 42 H 5.328228 6.089083 5.429933 6.190919 6.118174 43 H 4.911561 5.047599 4.693958 5.099725 5.387775 44 H 2.743726 1.090947 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746398 4.181842 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033518 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217948 5.720222 10.217204 6.712438 27 C 4.871201 7.219543 6.525791 10.442676 7.322246 28 C 6.131965 8.520188 7.885135 11.776855 8.707318 29 C 6.577224 8.976022 8.528785 12.829391 9.503758 30 C 5.863393 8.196855 7.934523 12.654994 9.048683 31 C 4.511671 6.824613 6.573914 11.416461 7.715003 32 H 6.717559 7.858965 6.955257 8.688583 7.011048 33 H 5.681826 7.573849 7.147671 11.153001 7.986329 34 H 2.438422 4.158142 3.134367 7.031791 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748183 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118905 6.249185 9.674087 6.856974 42 H 7.645509 10.047783 9.609152 13.845683 10.576903 43 H 6.507029 8.756778 8.636389 13.551738 9.826344 44 H 3.372591 5.092157 4.961931 9.806328 6.069307 45 H 2.548818 3.861778 3.477725 8.049286 4.410260 46 H 2.756493 4.803656 4.175083 8.525108 5.056943 47 H 2.704897 4.535596 4.423418 9.433442 5.598568 48 H 3.435119 5.728407 5.400111 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007535 8.961580 7.862381 6.660566 27 C 8.639119 9.535576 9.288868 8.078753 7.007700 28 C 10.025482 10.920452 10.649294 9.419005 8.374434 29 C 10.786250 11.782313 11.638439 10.462439 9.334680 30 C 10.268259 11.367142 11.386866 10.303473 9.083368 31 C 8.911373 10.036431 10.117921 9.085122 7.830577 32 H 7.761400 8.185149 7.909316 7.165248 6.686220 33 H 8.994871 9.944500 9.993479 9.095130 8.052704 34 H 5.046304 5.933750 5.780068 4.672039 3.486338 35 H 6.797126 8.063770 8.385360 7.525355 6.151711 36 H 2.940129 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190132 8.970342 8.591789 7.330647 6.363154 42 H 11.865138 12.848914 12.675954 11.480418 10.375954 43 H 10.999969 12.151714 12.254730 11.216866 9.963322 44 H 7.014817 8.169430 8.490483 7.730047 6.501703 45 H 5.329011 6.429446 6.741467 6.042637 4.859339 46 H 6.421426 7.399879 7.262364 6.094689 4.867619 47 H 6.813359 7.961421 8.092903 7.109029 5.797961 48 H 7.821816 8.914310 8.894370 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454291 6.250321 7.045519 7.114160 33 H 3.003859 3.439694 3.809142 3.825684 3.427337 34 H 3.193489 3.610489 4.997584 5.877846 5.633201 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272074 8.294955 9.591125 10.017103 9.193428 37 H 8.274149 9.081155 10.453913 11.100039 10.457219 38 H 9.982889 10.554092 11.939658 12.772519 12.313089 39 H 8.090897 8.121515 9.406851 10.543304 10.526784 40 H 5.850906 6.085948 7.431135 8.438523 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887289 4.937923 4.012287 45 H 3.452595 4.467015 5.684713 6.104647 5.407509 46 H 3.330280 3.687994 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666320 3.208604 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985630 4.160225 0.000000 34 H 4.430154 4.904169 4.871775 0.000000 35 H 2.818478 7.099686 4.746421 3.496034 0.000000 36 H 7.823062 8.658679 8.503179 5.196758 5.216680 37 H 9.077251 8.223368 9.177888 5.574795 6.812898 38 H 10.968037 8.931082 10.784748 6.955764 8.937265 39 H 9.386377 7.220531 9.367298 4.969309 8.062796 40 H 7.080916 6.347708 7.469367 2.716953 5.603336 41 H 3.370826 5.078895 4.003747 3.170881 4.529639 42 H 3.392104 7.810194 4.588061 6.932723 6.068788 43 H 2.137154 7.923254 3.976926 6.554194 4.568839 44 H 2.783454 5.160957 2.709676 3.634155 2.581678 45 H 4.090477 4.596333 3.803751 2.544771 3.047874 46 H 4.263419 7.280272 6.127756 2.638595 3.063296 47 H 4.439475 8.510902 6.752208 3.891690 2.521595 48 H 3.086876 7.768242 5.615347 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326254 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753766 4.299855 4.961626 2.480205 0.000000 41 H 8.194093 8.743685 10.009839 7.271413 5.399505 42 H 11.085379 12.184599 13.843430 11.519463 9.460398 43 H 9.704462 11.105252 13.066673 11.492377 9.196643 44 H 5.979335 7.016355 8.971300 8.255904 6.075118 45 H 4.761612 5.418979 7.242082 6.629254 4.570262 46 H 5.819876 6.867586 8.431885 6.314220 3.971974 47 H 5.435442 7.015259 8.902935 7.514338 5.115243 48 H 6.733482 8.114481 9.912031 8.024157 5.638467 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933772 4.492473 0.000000 45 H 4.541881 7.159917 6.058757 1.774487 0.000000 46 H 3.526080 6.463853 6.099977 4.760915 4.392313 47 H 4.919925 6.935399 6.024057 4.927446 4.838896 48 H 3.562828 5.198341 4.597864 4.426221 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694940373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151170992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2988 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1323 702. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000451 -0.000003311 -0.000002195 2 9 -0.000000231 -0.000001625 -0.000000855 3 9 0.000002565 0.000003069 0.000001504 4 8 0.000000717 0.000000592 0.000000691 5 7 -0.000001847 0.000000566 0.000000885 6 7 -0.000002457 0.000001568 0.000001933 7 7 -0.000002728 0.000002222 0.000002154 8 7 0.000000431 -0.000000996 -0.000000687 9 7 -0.000000255 0.000001602 0.000001251 10 6 -0.000003075 0.000002339 0.000002304 11 6 -0.000002493 0.000001671 0.000001777 12 6 -0.000001480 -0.000000535 0.000000059 13 6 0.000000181 -0.000000115 -0.000000150 14 6 0.000000972 -0.000001237 -0.000001180 15 6 0.000002568 -0.000001048 -0.000001402 16 6 0.000000615 -0.000001629 -0.000001223 17 6 -0.000000427 -0.000002765 -0.000001890 18 6 -0.000000130 -0.000001688 -0.000001152 19 6 -0.000000248 0.000001183 0.000000814 20 6 -0.000000156 -0.000000920 -0.000000636 21 6 -0.000001020 -0.000001398 -0.000000826 22 6 -0.000001021 -0.000000765 -0.000000246 23 6 -0.000000236 0.000000398 0.000000323 24 6 0.000000625 0.000000928 0.000000492 25 6 0.000000581 0.000000305 0.000000060 26 6 0.000000529 0.000000409 0.000000004 27 6 0.000001512 0.000001551 0.000000614 28 6 0.000001737 0.000001968 0.000000995 29 6 0.000001510 0.000001212 0.000000435 30 6 0.000000754 0.000000042 -0.000000172 31 6 0.000000261 -0.000000369 -0.000000215 32 1 -0.000003210 0.000003122 0.000002982 33 1 -0.000002242 0.000000965 0.000001204 34 1 0.000000513 0.000000603 0.000000148 35 1 0.000000442 -0.000001880 -0.000001579 36 1 -0.000000930 -0.000003505 -0.000002265 37 1 -0.000001662 -0.000002324 -0.000001191 38 1 -0.000001692 -0.000001146 -0.000000362 39 1 0.000001236 0.000001845 0.000000983 40 1 0.000001295 0.000000639 0.000000173 41 1 0.000001658 0.000002152 0.000001013 42 1 0.000001774 0.000001589 0.000000651 43 1 0.000000439 -0.000000555 -0.000000509 44 1 -0.000001914 -0.000000968 -0.000000338 45 1 -0.000001850 -0.000000736 -0.000000043 46 1 0.000002955 -0.000000326 -0.000000964 47 1 0.000002973 -0.000001894 -0.000002069 48 1 0.000002913 -0.000000806 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000081 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= -3.91D-11 DEPred=-1.13D-11 R= 3.47D+00 Trust test= 3.47D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.40675846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 -0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00001 -0.00001 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01234 0.00000 0.00000 0.00001 0.00001 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00001 0.00001 -3.04850 D13 0.09834 -0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00000 -0.00000 -1.57562 D15 2.56755 -0.00000 0.00000 0.00000 0.00000 2.56755 D16 0.51698 -0.00000 0.00000 0.00000 0.00000 0.51698 D17 1.45052 0.00000 0.00000 0.00000 0.00000 1.45052 D18 -0.68949 0.00000 0.00000 0.00000 0.00000 -0.68949 D19 -2.74007 0.00000 0.00000 0.00000 0.00000 -2.74006 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12896 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00001 -0.00001 0.00848 D25 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 0.01449 D29 -3.13913 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0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.245015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974789 6.693969 2 9 0 -2.038126 10.787587 2.824721 3 9 0 2.440936 9.512466 0.035159 4 8 0 1.047966 8.396767 4.481097 5 7 0 1.087951 11.138982 5.108309 6 7 0 2.083365 10.848628 5.971074 7 7 0 2.747621 12.428214 4.491603 8 7 0 -0.526356 7.362089 6.472249 9 7 0 3.815196 4.285627 11.925235 10 6 0 3.051665 11.648958 5.561530 11 6 0 1.503452 12.072345 4.231498 12 6 0 -0.148075 10.400035 5.135555 13 6 0 -0.088706 9.166190 4.191892 14 6 0 -1.387573 8.313195 4.362778 15 6 0 -1.368406 7.090120 3.438879 16 6 0 -1.515884 7.867165 5.790907 17 6 0 -2.201040 7.295007 8.054201 18 6 0 -0.886084 7.039121 7.760470 19 6 0 3.019302 4.756732 11.220323 20 6 0 0.115068 6.461041 8.663560 21 6 0 -0.087286 6.431108 10.051185 22 6 0 0.859975 5.870675 10.893296 23 6 0 2.038730 5.334197 10.354924 24 6 0 2.256676 5.368014 8.970773 25 6 0 1.300304 5.927614 8.137035 26 6 0 0.048403 9.649376 2.757045 27 6 0 1.189586 9.340263 2.017443 28 6 0 1.330591 9.824674 0.724670 29 6 0 0.366464 10.621253 0.122430 30 6 0 -0.777360 10.936649 0.850037 31 6 0 -0.915590 10.450053 2.140772 32 1 0 4.011467 11.675314 6.058963 33 1 0 0.873597 12.455467 3.441217 34 1 0 0.878917 7.970454 5.343519 35 1 0 -2.246652 8.942987 4.115821 36 1 0 -2.738719 7.101016 8.971618 37 1 0 -0.983930 6.867204 10.480747 38 1 0 0.701010 5.852543 11.966629 39 1 0 3.171272 4.953746 8.558873 40 1 0 1.460933 5.950269 7.064517 41 1 0 1.965237 8.729724 2.462901 42 1 0 0.512643 10.983706 -0.889366 43 1 0 -1.563618 11.555350 0.430273 44 1 0 -0.969556 11.061136 4.855771 45 1 0 -0.295172 10.072932 6.166291 46 1 0 -0.483396 6.483233 3.642197 47 1 0 -2.259518 6.476107 3.593538 48 1 0 -1.340550 7.402893 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629171 4.240704 4.790774 0.000000 5 N 5.404238 3.887237 5.496632 2.813314 0.000000 6 N 5.880675 5.185552 6.094938 3.050198 1.348895 7 N 7.594312 5.326680 5.334372 4.375101 2.190194 8 N 2.554237 5.227231 7.407096 2.741119 4.327961 9 N 9.347172 12.623637 13.060717 8.942831 10.043745 10 C 7.166396 5.842778 5.956372 3.969748 2.078860 11 C 6.565026 4.021492 5.004110 3.712094 1.346330 12 C 4.052362 3.010390 5.788333 2.423203 1.440328 13 C 4.016551 2.880681 4.878261 1.402739 2.473105 14 C 2.852417 2.985206 5.901188 2.439843 3.830027 15 C 3.745343 3.807490 5.653685 2.938094 5.021351 16 C 1.737269 4.195219 7.175797 2.927354 4.236825 17 C 1.715935 6.290637 9.527334 4.953482 5.854220 18 C 2.542637 6.303952 8.767378 4.042034 5.266843 19 C 8.187103 11.508037 12.167966 7.909057 9.045438 20 C 3.981206 7.579399 9.442995 4.702162 5.955623 21 C 4.702655 8.660627 10.779956 6.014856 6.926564 22 C 6.077075 9.883163 11.561194 6.894402 7.827714 23 C 6.762003 10.152052 11.140792 6.697969 7.882035 24 C 6.290518 9.251544 9.851682 5.549010 7.041919 25 C 4.973161 7.936317 8.932670 4.418854 6.031305 26 C 5.250955 2.377753 3.626516 2.353829 2.971200 27 C 6.422948 3.628301 2.350528 2.641938 3.577593 28 C 7.600969 4.084809 1.343788 4.028591 4.582856 29 C 7.841916 3.621063 2.353818 4.940725 5.064343 30 C 6.917146 2.347579 3.612445 4.792434 4.653301 31 C 5.584532 1.357130 4.071725 3.680850 3.646241 32 H 7.950026 6.917078 6.590197 4.692641 3.120632 33 H 6.755095 3.411747 4.766449 4.193424 2.135012 34 H 4.103581 4.773858 5.744249 0.976776 3.184115 35 H 2.854103 2.261188 6.240961 3.359508 4.114244 36 H 2.453039 7.201804 10.606800 6.015208 6.773015 37 H 4.428905 8.665764 11.306521 6.516437 7.169649 38 H 6.780368 10.743929 12.600887 7.913699 8.667913 39 H 7.116239 9.698042 9.693762 5.743786 7.382666 40 H 4.909278 7.322495 7.941129 3.581892 5.557752 41 H 6.564038 4.515820 2.594784 2.241732 3.684065 42 H 8.880976 4.509914 2.595691 5.985040 6.027204 43 H 7.355696 2.558906 4.512865 5.762482 5.393348 44 H 4.124479 2.311241 6.104763 3.362981 2.074409 45 H 3.460576 3.835976 6.737298 2.730097 2.041769 46 H 4.225123 4.648969 5.544249 2.590450 5.127827 47 H 3.521541 4.385083 6.631426 3.926340 5.936538 48 H 4.645030 3.482838 4.929889 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383808 6.348820 0.000000 9 N 9.029078 11.077019 7.618973 0.000000 10 C 1.321310 1.358097 5.657640 9.762088 0.000000 11 C 2.204520 1.319944 5.597106 11.187972 2.084516 12 C 2.424593 3.593499 3.340504 9.959581 3.461156 13 C 3.273222 4.333056 2.940467 9.943085 4.231073 14 C 4.589384 5.835221 2.469042 10.024015 5.680771 15 C 5.696764 6.822400 3.159802 10.332141 6.695198 16 C 4.677197 6.377212 1.303263 8.881318 5.934398 17 C 5.943380 7.970644 2.304699 7.761209 7.263691 18 C 5.150913 7.275413 1.375945 6.857772 6.449171 19 C 8.095788 10.207895 6.473313 1.162879 8.917722 20 C 5.511315 7.742268 2.454619 5.390909 6.720169 21 C 6.393239 8.655110 3.724015 4.831616 7.565446 22 C 7.106685 9.356613 4.867431 3.508648 8.162095 23 C 7.044791 9.230717 5.076138 2.592529 7.992426 24 C 6.250229 8.375585 4.238423 3.511323 7.190634 25 C 5.433319 7.592214 2.857607 4.834383 6.514160 26 C 3.988641 4.244574 4.400542 11.270059 4.569798 27 C 4.324951 4.252573 5.167488 11.428365 4.621468 28 C 5.398139 4.793347 6.522825 12.739975 5.448424 29 C 6.099679 5.293834 7.193017 13.832575 6.152259 30 C 5.866560 5.283111 6.667066 13.710861 6.112855 31 C 4.880964 4.781071 5.333734 12.494647 5.373833 32 H 2.099694 2.149602 6.274278 9.437115 1.081367 33 H 3.231973 2.148492 6.090117 12.139928 3.144863 34 H 3.182516 4.908100 1.902349 8.094360 4.277822 35 H 5.081582 6.101703 3.318345 10.928127 6.122460 36 H 6.804436 8.862816 3.348067 7.720368 8.114248 37 H 6.752569 8.984384 4.064768 5.637615 7.959265 38 H 7.925809 10.163862 5.828667 3.486415 8.952614 39 H 6.529156 8.519967 4.881246 3.491907 7.336500 40 H 5.057367 7.087964 2.508652 5.651563 6.104462 41 H 4.100120 4.290289 4.914605 10.616408 4.393604 42 H 7.039251 6.003045 8.269765 14.831895 6.964428 43 H 6.670864 5.986908 7.427303 14.625822 6.902131 44 H 3.257205 3.977301 4.061081 10.898564 4.124785 45 H 2.509432 4.196489 2.737833 9.140758 3.748454 46 H 5.573922 6.819366 2.963685 9.587287 6.547153 47 H 6.605471 7.829785 3.475024 10.541230 7.670727 48 H 6.033846 6.809996 4.161062 11.277631 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547242 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152571 4.730154 4.783379 3.914721 4.694301 18 C 6.595215 4.327884 4.230246 3.663204 4.348722 19 C 10.230331 8.882767 8.860129 8.893532 9.232960 20 C 7.284059 5.294501 5.230217 4.917838 5.467516 21 C 8.259707 6.318188 6.466219 6.131148 6.767434 22 C 9.124381 7.394785 7.527897 7.325643 7.875345 23 C 9.120609 7.595172 7.562613 7.517965 7.907181 24 C 8.244764 6.768528 6.539470 6.571778 6.834378 25 C 7.283695 5.577565 5.289790 5.211593 5.526853 26 C 3.187782 2.501880 1.520215 2.534913 3.003670 27 C 3.530555 3.554585 2.528352 3.632797 3.691469 28 C 4.168902 4.687579 3.803897 4.786315 4.704179 29 C 4.503648 5.044315 4.345678 5.136568 5.145630 30 C 4.233933 4.364588 3.844056 4.426536 4.674102 31 C 3.585350 3.091975 2.557173 3.118692 3.630327 32 H 3.128483 4.447562 5.156848 6.582593 7.538692 33 H 1.080761 2.852962 3.508402 4.808387 5.814940 34 H 4.295596 2.645908 1.921542 2.493251 3.074589 35 H 4.885646 2.750795 2.170792 1.093455 2.159325 36 H 8.073343 5.684219 5.842370 4.953421 5.699919 37 H 8.504920 6.461472 6.755476 6.299473 7.055878 38 H 9.958017 8.250103 8.488253 8.260481 8.862088 39 H 8.496013 7.238731 6.887864 7.048133 7.168480 40 H 6.745934 5.109816 4.582086 4.582227 4.738109 41 H 3.809763 3.794616 2.720036 3.876128 3.841095 42 H 5.328235 6.089080 5.429933 6.190918 6.118175 43 H 4.911570 5.047593 4.693957 5.099721 5.387773 44 H 2.743725 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746393 4.181839 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715212 3.508133 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217205 6.712440 27 C 4.871202 7.219547 6.525796 10.442683 7.322252 28 C 6.131966 8.520191 7.885140 11.776864 8.707324 29 C 6.577223 8.976023 8.528787 12.829396 9.503761 30 C 5.863391 8.196854 7.934522 12.654994 9.048682 31 C 4.511668 6.824613 6.573913 11.416459 7.715001 32 H 6.717549 7.858964 6.955245 8.688545 7.011027 33 H 5.681828 7.573860 7.147673 11.152984 7.986324 34 H 2.438420 4.158143 3.134368 7.031791 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492740 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118913 6.249193 9.674098 6.856984 42 H 7.645508 10.047784 9.609154 13.845689 10.576907 43 H 6.507026 8.756775 8.636386 13.551736 9.826342 44 H 3.372596 5.092174 4.961940 9.806325 6.069311 45 H 2.548815 3.861788 3.477728 8.049283 4.410261 46 H 2.756492 4.803650 4.175086 8.525121 5.056949 47 H 2.704896 4.535585 4.423418 9.433453 5.598572 48 H 3.435119 5.728402 5.400112 10.195727 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007542 8.961581 7.862376 6.660560 27 C 8.639132 9.535589 9.288875 8.078753 7.007699 28 C 10.025495 10.920464 10.649302 9.419006 8.374434 29 C 10.786259 11.782322 11.638444 10.462438 9.334678 30 C 10.268264 11.367147 11.386866 10.303468 9.083363 31 C 8.911377 10.036434 10.117919 9.085115 7.830569 32 H 7.761399 8.185140 7.909282 7.165192 6.686169 33 H 8.994880 9.944504 9.993466 9.095103 8.052680 34 H 5.046311 5.933755 5.780068 4.672033 3.486329 35 H 6.797128 8.063771 8.385360 7.525355 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190149 8.970358 8.591800 7.330651 6.363156 42 H 11.865147 12.848924 12.675959 11.480418 10.375953 43 H 10.999971 12.151715 12.254728 11.216859 9.963315 44 H 7.014833 8.169441 8.490483 7.730036 6.501693 45 H 5.329024 6.429456 6.741465 6.042624 4.859325 46 H 6.421429 7.399886 7.262376 6.094705 4.867634 47 H 6.813356 7.961422 8.092912 7.109046 5.797977 48 H 7.821818 8.914315 8.894379 7.769384 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454298 6.250332 7.045532 7.114170 33 H 3.003862 3.439692 3.809139 3.825686 3.427344 34 H 3.193490 3.610495 4.997590 5.877850 5.633201 35 H 2.759083 4.045831 5.007389 5.058866 4.098641 36 H 7.272077 8.294960 9.591129 10.017104 9.193427 37 H 8.274162 9.081173 10.453931 11.100053 10.457229 38 H 9.982899 10.554108 11.939675 12.772532 12.313097 39 H 8.090887 8.121510 9.406848 10.543299 10.526775 40 H 5.850893 6.085939 7.431129 8.438515 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959723 4.887280 4.937911 4.012274 45 H 3.452594 4.467018 5.684714 6.104644 5.407502 46 H 3.330280 3.687996 4.792467 5.498567 5.264551 47 H 4.011964 4.752240 5.686140 6.010542 5.442429 48 H 2.666319 3.208606 3.972332 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413220 0.000000 33 H 2.985638 4.160224 0.000000 34 H 4.430153 4.904154 4.871768 0.000000 35 H 2.818473 7.099681 4.746426 3.496033 0.000000 36 H 7.823062 8.658682 8.503194 5.196760 5.216680 37 H 9.077260 8.223387 9.177912 5.574806 6.812901 38 H 10.968043 8.931086 10.784760 6.955773 8.937267 39 H 9.386365 7.220454 9.367258 4.969297 8.062795 40 H 7.080903 6.347638 7.469329 2.716933 5.603335 41 H 3.370826 5.078900 4.003741 3.170890 4.529640 42 H 3.392104 7.810210 4.588063 6.932727 6.068784 43 H 2.137154 7.923265 3.976935 6.554193 4.568834 44 H 2.783443 5.160957 2.709674 3.634153 2.581677 45 H 4.090470 4.596334 3.803751 2.544770 3.047865 46 H 4.263418 7.280265 6.127757 2.638601 3.063296 47 H 4.439473 8.510895 6.752212 3.891693 2.521596 48 H 3.086875 7.768241 5.615351 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743708 10.009859 7.271410 5.399497 42 H 11.085380 12.184613 13.843443 11.519460 9.460392 43 H 9.704459 11.105259 13.066677 11.492367 9.196632 44 H 5.979355 7.016382 8.971317 8.255884 6.075097 45 H 4.761624 5.419004 7.242098 6.629234 4.570237 46 H 5.819868 6.867585 8.431889 6.314240 3.971995 47 H 5.435429 7.015249 8.902932 7.514360 5.115267 48 H 6.733475 8.114480 9.912034 8.024172 5.638482 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933760 4.492459 0.000000 45 H 4.541889 7.159914 6.058748 1.774487 0.000000 46 H 3.526084 6.463855 6.099976 4.760915 4.392314 47 H 4.919928 6.935399 6.024055 4.927446 4.838891 48 H 3.562830 5.198342 4.597863 4.426218 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696731153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152961835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 -0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000153 -0.000003153 -0.000002179 2 9 -0.000000482 -0.000001430 -0.000001117 3 9 0.000002456 0.000003111 0.000001574 4 8 0.000000751 0.000001120 0.000000114 5 7 -0.000002409 0.000000943 0.000001304 6 7 -0.000002308 0.000001280 0.000001233 7 7 -0.000003001 0.000002544 0.000002700 8 7 0.000000417 -0.000001022 -0.000000832 9 7 -0.000000249 0.000001681 0.000001232 10 6 -0.000002615 0.000002479 0.000002459 11 6 -0.000002254 0.000000889 0.000001209 12 6 -0.000001452 -0.000000139 0.000000190 13 6 0.000000278 -0.000000081 -0.000000076 14 6 0.000000787 -0.000001329 -0.000001120 15 6 0.000002512 -0.000001084 -0.000001374 16 6 0.000000131 -0.000001834 -0.000001374 17 6 -0.000000607 -0.000002931 -0.000001841 18 6 -0.000000127 -0.000001491 -0.000001068 19 6 -0.000000441 0.000001129 0.000000685 20 6 -0.000000176 -0.000000907 -0.000000543 21 6 -0.000000976 -0.000001417 -0.000000633 22 6 -0.000000951 -0.000000778 -0.000000326 23 6 -0.000000145 0.000000411 0.000000426 24 6 0.000000599 0.000000911 0.000000622 25 6 0.000000707 0.000000205 0.000000001 26 6 0.000000864 0.000000289 0.000000139 27 6 0.000001360 0.000001505 0.000000813 28 6 0.000001876 0.000001917 0.000000847 29 6 0.000001433 0.000001236 0.000000537 30 6 0.000000712 0.000000045 -0.000000140 31 6 0.000000389 -0.000000336 -0.000000458 32 1 -0.000003164 0.000003156 0.000003025 33 1 -0.000002251 0.000000903 0.000001212 34 1 0.000000611 0.000000412 0.000000299 35 1 0.000000476 -0.000002101 -0.000001463 36 1 -0.000000917 -0.000003535 -0.000002239 37 1 -0.000001659 -0.000002275 -0.000001206 38 1 -0.000001693 -0.000001109 -0.000000405 39 1 0.000001218 0.000001832 0.000000963 40 1 0.000001279 0.000000649 0.000000084 41 1 0.000001720 0.000002094 0.000001120 42 1 0.000001785 0.000001573 0.000000669 43 1 0.000000450 -0.000000571 -0.000000507 44 1 -0.000001860 -0.000001083 -0.000000163 45 1 -0.000001799 -0.000000707 -0.000000036 46 1 0.000002957 -0.000000315 -0.000000967 47 1 0.000003001 -0.000001887 -0.000002087 48 1 0.000002919 -0.000000796 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003535 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000086 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= 8.64D-12 DEPred=-1.25D-11 R=-6.94D-01 Trust test=-6.94D-01 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.89369512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 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0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.458117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996080 7.974807 6.693977 2 9 0 -2.038128 10.787584 2.824711 3 9 0 2.440950 9.512465 0.035173 4 8 0 1.047968 8.396773 4.481101 5 7 0 1.087942 11.138991 5.108307 6 7 0 2.083362 10.848642 5.971066 7 7 0 2.747597 12.428240 4.491599 8 7 0 -0.526358 7.362082 6.472248 9 7 0 3.815191 4.285603 11.925225 10 6 0 3.051653 11.648984 5.561523 11 6 0 1.503432 12.072356 4.231494 12 6 0 -0.148079 10.400037 5.135559 13 6 0 -0.088707 9.166192 4.191896 14 6 0 -1.387572 8.313192 4.362779 15 6 0 -1.368397 7.090116 3.438881 16 6 0 -1.515884 7.867163 5.790908 17 6 0 -2.201035 7.295021 8.054208 18 6 0 -0.886083 7.039123 7.760472 19 6 0 3.019297 4.756712 11.220315 20 6 0 0.115068 6.461039 8.663560 21 6 0 -0.087273 6.431126 10.051187 22 6 0 0.859986 5.870686 10.893295 23 6 0 2.038727 5.334182 10.354918 24 6 0 2.256661 5.367980 8.970766 25 6 0 1.300291 5.927586 8.137029 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189591 9.340265 2.017452 28 6 0 1.330601 9.824673 0.724678 29 6 0 0.366475 10.621248 0.122432 30 6 0 -0.777353 10.936644 0.850033 31 6 0 -0.915588 10.450050 2.140769 32 1 0 4.011457 11.675349 6.058953 33 1 0 0.873571 12.455474 3.441216 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246653 8.942980 4.115819 36 1 0 -2.738712 7.101038 8.971628 37 1 0 -0.983906 6.867242 10.480751 38 1 0 0.701031 5.852570 11.966630 39 1 0 3.171247 4.953693 8.558862 40 1 0 1.460911 5.950227 7.064510 41 1 0 1.965242 8.729728 2.462915 42 1 0 0.512657 10.983699 -0.889364 43 1 0 -1.563611 11.555341 0.430264 44 1 0 -0.969567 11.061132 4.855780 45 1 0 -0.295168 10.072932 6.166296 46 1 0 -0.483386 6.483232 3.642202 47 1 0 -2.259508 6.476100 3.593538 48 1 0 -1.340539 7.402889 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240706 4.790767 0.000000 5 N 5.404225 3.887237 5.496626 2.813315 0.000000 6 N 5.880669 5.185553 6.094921 3.050197 1.348895 7 N 7.594299 5.326672 5.334370 4.375109 2.190194 8 N 2.554237 5.227240 7.407091 2.741123 4.327972 9 N 9.347171 12.623647 13.060703 8.942831 10.043764 10 C 7.166388 5.842775 5.956359 3.969754 2.078860 11 C 6.565009 4.021484 5.004108 3.712097 1.346330 12 C 4.052347 3.010398 5.788333 2.423202 1.440328 13 C 4.016544 2.880685 4.878259 1.402739 2.473105 14 C 2.852418 2.985212 5.901187 2.439844 3.830029 15 C 3.745355 3.807494 5.653683 2.938094 5.021351 16 C 1.737269 4.195225 7.175795 2.927356 4.236828 17 C 1.715935 6.290641 9.527329 4.953480 5.854212 18 C 2.542637 6.303958 8.767372 4.042034 5.266846 19 C 8.187102 11.508047 12.167953 7.909058 9.045456 20 C 3.981205 7.579406 9.442986 4.702162 5.955631 21 C 4.702656 8.660630 10.779940 6.014848 6.926557 22 C 6.077075 9.883167 11.561178 6.894395 7.827713 23 C 6.762002 10.152061 11.140780 6.697969 7.882051 24 C 6.290517 9.251557 9.851677 5.549019 7.041950 25 C 4.973160 7.936331 8.932667 4.418864 6.031334 26 C 5.250951 2.377754 3.626516 2.353827 2.971196 27 C 6.422944 3.628302 2.350528 2.641932 3.577588 28 C 7.600967 4.084810 1.343788 4.028584 4.582850 29 C 7.841916 3.621063 2.353818 4.940721 5.064338 30 C 6.917146 2.347579 3.612445 4.792431 4.653296 31 C 5.584531 1.357130 4.071725 3.680849 3.646238 32 H 7.950021 6.917075 6.590181 4.692648 3.120633 33 H 6.755075 3.411734 4.766456 4.193427 2.135012 34 H 4.103580 4.773864 5.744240 0.976777 3.184124 35 H 2.854102 2.261195 6.240962 3.359509 4.114246 36 H 2.453040 7.201807 10.606795 6.015206 6.773005 37 H 4.428905 8.665761 11.306501 6.516424 7.169627 38 H 6.780368 10.743930 12.600866 7.913689 8.667903 39 H 7.116238 9.698059 9.693762 5.743801 7.382709 40 H 4.909275 7.322512 7.941133 3.581914 5.557797 41 H 6.564032 4.515821 2.594784 2.241724 3.684060 42 H 8.880976 4.509914 2.595691 5.985035 6.027198 43 H 7.355698 2.558905 4.512865 5.762480 5.393344 44 H 4.124455 2.311254 6.104772 3.362980 2.074409 45 H 3.460564 3.835991 6.737294 2.730092 2.041768 46 H 4.225134 4.648973 5.544245 2.590450 5.127828 47 H 3.521560 4.385088 6.631424 3.926340 5.936539 48 H 4.645041 3.482841 4.929887 3.325332 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383826 6.348836 0.000000 9 N 9.029105 11.077053 7.618972 0.000000 10 C 1.321310 1.358097 5.657660 9.762125 0.000000 11 C 2.204519 1.319944 5.597117 11.187996 2.084516 12 C 2.424593 3.593499 3.340509 9.959587 3.461156 13 C 3.273221 4.333060 2.940469 9.943086 4.231076 14 C 4.589388 5.835225 2.469041 10.024012 5.680777 15 C 5.696764 6.822404 3.159796 10.332130 6.695202 16 C 4.677205 6.377217 1.303263 8.881317 5.934407 17 C 5.943380 7.970639 2.304699 7.761208 7.263691 18 C 5.150923 7.275420 1.375945 6.857771 6.449183 19 C 8.095814 10.207928 6.473312 1.162879 8.917758 20 C 5.511331 7.742284 2.454619 5.390908 6.720189 21 C 6.393239 8.655108 3.724014 4.831616 7.565447 22 C 7.106690 9.356619 4.867430 3.508647 8.162103 23 C 7.044815 9.230746 5.076137 2.592529 7.992458 24 C 6.250271 8.375633 4.238423 3.511322 7.190686 25 C 5.433359 7.592257 2.857608 4.834383 6.514208 26 C 3.988634 4.244571 4.400543 11.270058 4.569793 27 C 4.324939 4.252573 5.167485 11.428357 4.621461 28 C 5.398125 4.793343 6.522822 12.739966 5.448413 29 C 6.099666 5.293825 7.193016 13.832569 6.152246 30 C 5.866551 5.283099 6.667068 13.710860 6.112844 31 C 4.880958 4.781063 5.333738 12.494649 5.373826 32 H 2.099694 2.149602 6.274300 9.437161 1.081367 33 H 3.231972 2.148492 6.090123 12.139948 3.144864 34 H 3.182526 4.908116 1.902352 8.094360 4.277837 35 H 5.081587 6.101704 3.318345 10.928126 6.122464 36 H 6.804433 8.862806 3.348067 7.720366 8.114244 37 H 6.752551 8.984363 4.064765 5.637615 7.959247 38 H 7.925804 10.163856 5.828666 3.486415 8.952611 39 H 6.529212 8.520033 4.881247 3.491906 7.336570 40 H 5.057424 7.088025 2.508654 5.651563 6.104528 41 H 4.100107 4.290295 4.914599 10.616396 4.393599 42 H 7.039237 6.003034 8.269764 14.831888 6.964413 43 H 6.670856 5.986894 7.427307 14.625824 6.902119 44 H 3.257206 3.977301 4.061080 10.898566 4.124785 45 H 2.509432 4.196488 2.737839 9.140760 3.748454 46 H 5.573922 6.819373 2.963677 9.587273 6.547158 47 H 6.605474 7.829789 3.475017 10.541217 7.670732 48 H 6.033844 6.809997 4.161056 11.277619 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152562 4.730143 4.783374 3.914722 4.694307 18 C 6.595218 4.327881 4.230244 3.663204 4.348721 19 C 10.230353 8.882772 8.860129 8.893529 9.232950 20 C 7.284068 5.294501 5.230216 4.917837 5.467511 21 C 8.259701 6.318176 6.466211 6.131145 6.767432 22 C 9.124381 7.394778 7.527891 7.325640 7.875341 23 C 9.120628 7.595177 7.562614 7.517963 7.907172 24 C 8.244799 6.768543 6.539478 6.571777 6.834366 25 C 7.283727 5.577581 5.289798 5.211592 5.526841 26 C 3.187778 2.501882 1.520215 2.534915 3.003671 27 C 3.530553 3.554585 2.528350 3.632796 3.691468 28 C 4.168898 4.687580 3.803896 4.786315 4.704178 29 C 4.503641 5.044318 4.345678 5.136570 5.145630 30 C 4.233923 4.364593 3.844058 4.426539 4.674103 31 C 3.585341 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156851 6.582600 7.538698 33 H 1.080761 2.852962 3.508401 4.808383 5.814937 34 H 4.295606 2.645912 1.921544 2.493252 3.074585 35 H 4.885644 2.750799 2.170793 1.093454 2.159325 36 H 8.073330 5.684205 5.842365 4.953422 5.699927 37 H 8.504898 6.461449 6.755462 6.299469 7.055880 38 H 9.958008 8.250089 8.488243 8.260477 8.862086 39 H 8.496063 7.238756 6.887877 7.048133 7.168464 40 H 6.745980 5.109844 4.582102 4.582228 4.738092 41 H 3.809764 3.794613 2.720034 3.876126 3.841092 42 H 5.328227 6.089083 5.429933 6.190919 6.118174 43 H 4.911559 5.047599 4.693958 5.099725 5.387775 44 H 2.743726 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182444 2.746399 4.181842 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093166 48 H 5.768576 4.234728 2.813639 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727952 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717321 3.033518 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451633 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217948 5.720222 10.217204 6.712438 27 C 4.871201 7.219543 6.525791 10.442676 7.322247 28 C 6.131966 8.520188 7.885136 11.776855 8.707319 29 C 6.577224 8.976022 8.528785 12.829391 9.503758 30 C 5.863393 8.196854 7.934523 12.654994 9.048683 31 C 4.511671 6.824613 6.573914 11.416461 7.715003 32 H 6.717561 7.858967 6.955260 8.688589 7.011052 33 H 5.681826 7.573848 7.147672 11.153003 7.986330 34 H 2.438423 4.158143 3.134368 7.031791 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748183 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118905 6.249185 9.674087 6.856974 42 H 7.645509 10.047783 9.609152 13.845683 10.576904 43 H 6.507029 8.756778 8.636389 13.551738 9.826344 44 H 3.372590 5.092155 4.961930 9.806327 6.069306 45 H 2.548819 3.861777 3.477725 8.049285 4.410260 46 H 2.756493 4.803656 4.175083 8.525107 5.056943 47 H 2.704897 4.535596 4.423419 9.433441 5.598568 48 H 3.435120 5.728407 5.400111 10.195716 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007535 8.961580 7.862381 6.660566 27 C 8.639119 9.535576 9.288868 8.078753 7.007700 28 C 10.025482 10.920452 10.649294 9.419005 8.374435 29 C 10.786250 11.782313 11.638439 10.462440 9.334680 30 C 10.268259 11.367142 11.386866 10.303473 9.083369 31 C 8.911373 10.036431 10.117921 9.085123 7.830577 32 H 7.761404 8.185153 7.909321 7.165253 6.686224 33 H 8.994872 9.944501 9.993481 9.095132 8.052706 34 H 5.046304 5.933750 5.780069 4.672040 3.486339 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940129 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190132 8.970342 8.591790 7.330648 6.363155 42 H 11.865138 12.848914 12.675954 11.480418 10.375954 43 H 10.999969 12.151714 12.254730 11.216866 9.963322 44 H 7.014817 8.169429 8.490483 7.730047 6.501703 45 H 5.329010 6.429446 6.741466 6.042636 4.859339 46 H 6.421426 7.399879 7.262363 6.094689 4.867619 47 H 6.813359 7.961421 8.092902 7.109029 5.797961 48 H 7.821815 8.914310 8.894369 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541924 5.454290 6.250319 7.045517 7.114158 33 H 3.003859 3.439695 3.809143 3.825684 3.427335 34 H 3.193489 3.610489 4.997584 5.877846 5.633201 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272074 8.294954 9.591125 10.017102 9.193427 37 H 8.274149 9.081155 10.453913 11.100039 10.457219 38 H 9.982889 10.554092 11.939658 12.772519 12.313089 39 H 8.090898 8.121516 9.406852 10.543305 10.526784 40 H 5.850907 6.085948 7.431136 8.438523 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726536 3.959729 4.887290 4.937924 4.012288 45 H 3.452595 4.467015 5.684713 6.104647 5.407509 46 H 3.330281 3.687994 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666319 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985629 4.160225 0.000000 34 H 4.430154 4.904171 4.871776 0.000000 35 H 2.818478 7.099686 4.746420 3.496034 0.000000 36 H 7.823062 8.658681 8.503178 5.196758 5.216680 37 H 9.077251 8.223372 9.177888 5.574795 6.812898 38 H 10.968037 8.931087 10.784749 6.955765 8.937265 39 H 9.386377 7.220536 9.367301 4.969309 8.062796 40 H 7.080917 6.347712 7.469368 2.716953 5.603336 41 H 3.370826 5.078894 4.003748 3.170881 4.529639 42 H 3.392104 7.810191 4.588061 6.932722 6.068788 43 H 2.137154 7.923252 3.976924 6.554194 4.568839 44 H 2.783455 5.160957 2.709675 3.634155 2.581678 45 H 4.090478 4.596334 3.803751 2.544770 3.047874 46 H 4.263419 7.280272 6.127756 2.638594 3.063296 47 H 4.439475 8.510902 6.752207 3.891690 2.521595 48 H 3.086876 7.768242 5.615347 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753766 4.299855 4.961626 2.480205 0.000000 41 H 8.194093 8.743685 10.009839 7.271414 5.399505 42 H 11.085379 12.184599 13.843430 11.519464 9.460398 43 H 9.704462 11.105252 13.066673 11.492377 9.196644 44 H 5.979333 7.016354 8.971299 8.255904 6.075117 45 H 4.761611 5.418979 7.242081 6.629254 4.570262 46 H 5.819876 6.867586 8.431884 6.314220 3.971973 47 H 5.435443 7.015259 8.902935 7.514337 5.115242 48 H 6.733482 8.114481 9.912031 8.024157 5.638467 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933773 4.492474 0.000000 45 H 4.541881 7.159917 6.058758 1.774487 0.000000 46 H 3.526080 6.463853 6.099977 4.760914 4.392313 47 H 4.919925 6.935399 6.024057 4.927446 4.838896 48 H 3.562828 5.198341 4.597864 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694952201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151182797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2411 606. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000441 -0.000003338 -0.000002235 2 9 -0.000000244 -0.000001615 -0.000000829 3 9 0.000002567 0.000003070 0.000001503 4 8 0.000000687 0.000000568 0.000000755 5 7 -0.000001751 0.000000488 0.000000788 6 7 -0.000002507 0.000001662 0.000002024 7 7 -0.000002690 0.000002136 0.000002027 8 7 0.000000355 -0.000000957 -0.000000762 9 7 -0.000000266 0.000001606 0.000001242 10 6 -0.000003082 0.000002309 0.000002343 11 6 -0.000002604 0.000001825 0.000001896 12 6 -0.000001466 -0.000000586 0.000000034 13 6 0.000000141 -0.000000113 -0.000000166 14 6 0.000000968 -0.000001236 -0.000001139 15 6 0.000002565 -0.000001052 -0.000001396 16 6 0.000000690 -0.000001611 -0.000001227 17 6 -0.000000440 -0.000002740 -0.000001863 18 6 -0.000000093 -0.000001711 -0.000001167 19 6 -0.000000147 0.000001128 0.000000903 20 6 -0.000000158 -0.000000921 -0.000000662 21 6 -0.000001041 -0.000001391 -0.000000815 22 6 -0.000001070 -0.000000742 -0.000000211 23 6 -0.000000247 0.000000402 0.000000316 24 6 0.000000625 0.000000936 0.000000411 25 6 0.000000584 0.000000308 0.000000039 26 6 0.000000506 0.000000412 -0.000000002 27 6 0.000001494 0.000001564 0.000000614 28 6 0.000001717 0.000001983 0.000000981 29 6 0.000001512 0.000001209 0.000000446 30 6 0.000000767 0.000000037 -0.000000178 31 6 0.000000319 -0.000000410 -0.000000235 32 1 -0.000003194 0.000003121 0.000002983 33 1 -0.000002224 0.000000968 0.000001223 34 1 0.000000523 0.000000617 0.000000120 35 1 0.000000457 -0.000001890 -0.000001575 36 1 -0.000000946 -0.000003509 -0.000002233 37 1 -0.000001674 -0.000002318 -0.000001185 38 1 -0.000001694 -0.000001146 -0.000000347 39 1 0.000001246 0.000001839 0.000000980 40 1 0.000001292 0.000000638 0.000000178 41 1 0.000001657 0.000002155 0.000001009 42 1 0.000001772 0.000001588 0.000000658 43 1 0.000000440 -0.000000555 -0.000000508 44 1 -0.000001901 -0.000000966 -0.000000339 45 1 -0.000001844 -0.000000729 -0.000000064 46 1 0.000002946 -0.000000326 -0.000000970 47 1 0.000002980 -0.000001894 -0.000002073 48 1 0.000002913 -0.000000812 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003509 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000605 RMS 0.000000091 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= 3.96D-11 DEPred=-1.46D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.17702294D-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= 2.83018573D-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 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.694053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974788 6.693969 2 9 0 -2.038126 10.787587 2.824721 3 9 0 2.440936 9.512467 0.035159 4 8 0 1.047966 8.396767 4.481097 5 7 0 1.087951 11.138981 5.108310 6 7 0 2.083363 10.848627 5.971077 7 7 0 2.747623 12.428211 4.491605 8 7 0 -0.526356 7.362089 6.472249 9 7 0 3.815197 4.285628 11.925235 10 6 0 3.051665 11.648956 5.561534 11 6 0 1.503453 12.072344 4.231500 12 6 0 -0.148075 10.400035 5.135555 13 6 0 -0.088707 9.166190 4.191892 14 6 0 -1.387573 8.313195 4.362777 15 6 0 -1.368406 7.090120 3.438879 16 6 0 -1.515884 7.867165 5.790906 17 6 0 -2.201040 7.295007 8.054201 18 6 0 -0.886084 7.039121 7.760469 19 6 0 3.019302 4.756734 11.220323 20 6 0 0.115068 6.461042 8.663560 21 6 0 -0.087285 6.431110 10.051185 22 6 0 0.859976 5.870677 10.893296 23 6 0 2.038730 5.334198 10.354923 24 6 0 2.256676 5.368014 8.970773 25 6 0 1.300304 5.927613 8.137034 26 6 0 0.048403 9.649376 2.757044 27 6 0 1.189586 9.340263 2.017443 28 6 0 1.330590 9.824675 0.724670 29 6 0 0.366464 10.621254 0.122429 30 6 0 -0.777361 10.936650 0.850036 31 6 0 -0.915591 10.450053 2.140772 32 1 0 4.011467 11.675311 6.058968 33 1 0 0.873599 12.455467 3.441218 34 1 0 0.878916 7.970454 5.343519 35 1 0 -2.246653 8.942987 4.115821 36 1 0 -2.738719 7.101016 8.971618 37 1 0 -0.983929 6.867206 10.480746 38 1 0 0.701011 5.852546 11.966629 39 1 0 3.171272 4.953746 8.558873 40 1 0 1.460933 5.950268 7.064517 41 1 0 1.965237 8.729724 2.462900 42 1 0 0.512642 10.983707 -0.889366 43 1 0 -1.563619 11.555350 0.430273 44 1 0 -0.969556 11.061136 4.855770 45 1 0 -0.295174 10.072932 6.166291 46 1 0 -0.483396 6.483233 3.642197 47 1 0 -2.259518 6.476106 3.593538 48 1 0 -1.340550 7.402893 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629170 4.240704 4.790774 0.000000 5 N 5.404238 3.887238 5.496633 2.813314 0.000000 6 N 5.880674 5.185553 6.094941 3.050198 1.348895 7 N 7.594312 5.326682 5.334373 4.375099 2.190194 8 N 2.554237 5.227231 7.407096 2.741119 4.327959 9 N 9.347171 12.623637 13.060717 8.942830 10.043743 10 C 7.166394 5.842780 5.956374 3.969746 2.078860 11 C 6.565026 4.021494 5.004111 3.712093 1.346330 12 C 4.052362 3.010389 5.788333 2.423203 1.440328 13 C 4.016551 2.880681 4.878261 1.402739 2.473105 14 C 2.852417 2.985206 5.901188 2.439843 3.830027 15 C 3.745343 3.807490 5.653685 2.938094 5.021351 16 C 1.737269 4.195218 7.175797 2.927354 4.236824 17 C 1.715935 6.290637 9.527334 4.953482 5.854218 18 C 2.542637 6.303952 8.767378 4.042033 5.266841 19 C 8.187103 11.508037 12.167966 7.909057 9.045436 20 C 3.981206 7.579398 9.442995 4.702162 5.955621 21 C 4.702655 8.660627 10.779956 6.014855 6.926561 22 C 6.077075 9.883162 11.561194 6.894401 7.827711 23 C 6.762003 10.152052 11.140792 6.697968 7.882033 24 C 6.290518 9.251544 9.851682 5.549010 7.041918 25 C 4.973161 7.936318 8.932671 4.418854 6.031304 26 C 5.250955 2.377753 3.626516 2.353829 2.971201 27 C 6.422948 3.628301 2.350528 2.641938 3.577594 28 C 7.600969 4.084809 1.343788 4.028591 4.582857 29 C 7.841916 3.621063 2.353818 4.940726 5.064345 30 C 6.917146 2.347579 3.612445 4.792434 4.653302 31 C 5.584532 1.357130 4.071725 3.680850 3.646243 32 H 7.950024 6.917079 6.590200 4.692639 3.120632 33 H 6.755097 3.411750 4.766449 4.193423 2.135012 34 H 4.103581 4.773858 5.744249 0.976776 3.184114 35 H 2.854103 2.261188 6.240961 3.359508 4.114244 36 H 2.453039 7.201804 10.606801 6.015208 6.773014 37 H 4.428905 8.665763 11.306520 6.516436 7.169646 38 H 6.780368 10.743928 12.600886 7.913698 8.667910 39 H 7.116239 9.698042 9.693762 5.743786 7.382665 40 H 4.909277 7.322496 7.941130 3.581893 5.557752 41 H 6.564038 4.515820 2.594784 2.241733 3.684066 42 H 8.880976 4.509914 2.595691 5.985040 6.027206 43 H 7.355696 2.558906 4.512865 5.762482 5.393350 44 H 4.124481 2.311240 6.104762 3.362980 2.074409 45 H 3.460575 3.835975 6.737299 2.730097 2.041768 46 H 4.225122 4.648969 5.544249 2.590450 5.127827 47 H 3.521541 4.385083 6.631426 3.926340 5.936538 48 H 4.645030 3.482838 4.929889 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383806 6.348817 0.000000 9 N 9.029075 11.077013 7.618973 0.000000 10 C 1.321310 1.358097 5.657638 9.762083 0.000000 11 C 2.204520 1.319944 5.597105 11.187969 2.084516 12 C 2.424593 3.593499 3.340504 9.959581 3.461156 13 C 3.273222 4.333056 2.940467 9.943085 4.231073 14 C 4.589384 5.835221 2.469042 10.024015 5.680771 15 C 5.696764 6.822400 3.159802 10.332141 6.695198 16 C 4.677195 6.377211 1.303263 8.881318 5.934396 17 C 5.943377 7.970642 2.304699 7.761209 7.263688 18 C 5.150910 7.275410 1.375945 6.857772 6.449168 19 C 8.095785 10.207890 6.473313 1.162879 8.917717 20 C 5.511312 7.742265 2.454619 5.390909 6.720165 21 C 6.393235 8.655106 3.724015 4.831616 7.565441 22 C 7.106680 9.356608 4.867431 3.508648 8.162089 23 C 7.044787 9.230713 5.076138 2.592529 7.992421 24 C 6.250227 8.375582 4.238423 3.511323 7.190630 25 C 5.433317 7.592211 2.857607 4.834383 6.514156 26 C 3.988643 4.244575 4.400542 11.270059 4.569799 27 C 4.324954 4.252574 5.167488 11.428364 4.621470 28 C 5.398142 4.793348 6.522825 12.739975 5.448427 29 C 6.099682 5.293837 7.193017 13.832575 6.152262 30 C 5.866562 5.283114 6.667065 13.710860 6.112858 31 C 4.880966 4.781073 5.333734 12.494647 5.373835 32 H 2.099694 2.149602 6.274274 9.437108 1.081367 33 H 3.231973 2.148492 6.090117 12.139925 3.144864 34 H 3.182515 4.908098 1.902348 8.094360 4.277820 35 H 5.081582 6.101703 3.318345 10.928127 6.122460 36 H 6.804433 8.862814 3.348067 7.720367 8.114245 37 H 6.752563 8.984379 4.064767 5.637615 7.959259 38 H 7.925804 10.163856 5.828667 3.486415 8.952608 39 H 6.529154 8.519964 4.881246 3.491907 7.336497 40 H 5.057367 7.087962 2.508653 5.651563 6.104460 41 H 4.100123 4.290288 4.914605 10.616408 4.393605 42 H 7.039254 6.003048 8.269765 14.831895 6.964431 43 H 6.670866 5.986912 7.427303 14.625822 6.902133 44 H 3.257205 3.977301 4.061082 10.898564 4.124785 45 H 2.509432 4.196489 2.737832 9.140758 3.748454 46 H 5.573922 6.819365 2.963685 9.587287 6.547152 47 H 6.605471 7.829785 3.475024 10.541230 7.670726 48 H 6.033847 6.809997 4.161062 11.277631 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547242 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152570 4.730154 4.783378 3.914721 4.694301 18 C 6.595214 4.327884 4.230246 3.663204 4.348722 19 C 10.230327 8.882766 8.860128 8.893532 9.232960 20 C 7.284057 5.294500 5.230217 4.917838 5.467516 21 C 8.259704 6.318187 6.466219 6.131148 6.767434 22 C 9.124377 7.394784 7.527896 7.325643 7.875345 23 C 9.120606 7.595172 7.562613 7.517965 7.907181 24 C 8.244762 6.768528 6.539470 6.571778 6.834378 25 C 7.283693 5.577566 5.289790 5.211593 5.526853 26 C 3.187784 2.501880 1.520215 2.534913 3.003670 27 C 3.530556 3.554585 2.528352 3.632797 3.691469 28 C 4.168904 4.687579 3.803897 4.786315 4.704179 29 C 4.503651 5.044315 4.345678 5.136568 5.145630 30 C 4.233936 4.364588 3.844056 4.426536 4.674102 31 C 3.585352 3.091975 2.557173 3.118692 3.630327 32 H 3.128483 4.447562 5.156848 6.582592 7.538692 33 H 1.080761 2.852962 3.508402 4.808387 5.814941 34 H 4.295595 2.645908 1.921542 2.493251 3.074589 35 H 4.885647 2.750795 2.170792 1.093455 2.159325 36 H 8.073342 5.684219 5.842370 4.953421 5.699919 37 H 8.504917 6.461471 6.755475 6.299473 7.055878 38 H 9.958013 8.250102 8.488252 8.260480 8.862088 39 H 8.496011 7.238732 6.887864 7.048133 7.168480 40 H 6.745933 5.109817 4.582086 4.582228 4.738109 41 H 3.809763 3.794616 2.720037 3.876128 3.841095 42 H 5.328237 6.089080 5.429933 6.190918 6.118175 43 H 4.911572 5.047593 4.693957 5.099721 5.387773 44 H 2.743725 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746393 4.181839 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773834 4.715212 3.508133 2.174146 1.093167 48 H 5.768581 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146938 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217951 5.720224 10.217205 6.712439 27 C 4.871202 7.219547 6.525796 10.442682 7.322252 28 C 6.131966 8.520191 7.885140 11.776863 8.707324 29 C 6.577223 8.976023 8.528787 12.829396 9.503761 30 C 5.863391 8.196854 7.934522 12.654994 9.048682 31 C 4.511668 6.824613 6.573913 11.416458 7.715001 32 H 6.717547 7.858960 6.955240 8.688538 7.011022 33 H 5.681829 7.573860 7.147672 11.152982 7.986323 34 H 2.438420 4.158143 3.134367 7.031790 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118913 6.249193 9.674097 6.856984 42 H 7.645508 10.047784 9.609154 13.845689 10.576907 43 H 6.507025 8.756775 8.636386 13.551736 9.826341 44 H 3.372597 5.092175 4.961941 9.806326 6.069312 45 H 2.548815 3.861787 3.477728 8.049283 4.410261 46 H 2.756492 4.803650 4.175085 8.525121 5.056950 47 H 2.704896 4.535585 4.423418 9.433453 5.598572 48 H 3.435119 5.728402 5.400112 10.195727 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961581 7.862376 6.660560 27 C 8.639131 9.535588 9.288875 8.078753 7.007699 28 C 10.025494 10.920464 10.649302 9.419006 8.374435 29 C 10.786259 11.782321 11.638443 10.462438 9.334678 30 C 10.268263 11.367146 11.386866 10.303468 9.083363 31 C 8.911377 10.036434 10.117918 9.085115 7.830569 32 H 7.761392 8.185133 7.909275 7.165187 6.686164 33 H 8.994878 9.944501 9.993464 9.095101 8.052679 34 H 5.046310 5.933755 5.780068 4.672033 3.486330 35 H 6.797128 8.063771 8.385360 7.525355 6.151710 36 H 2.940126 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190149 8.970358 8.591800 7.330651 6.363156 42 H 11.865147 12.848924 12.675959 11.480418 10.375953 43 H 10.999971 12.151715 12.254728 11.216859 9.963315 44 H 7.014833 8.169442 8.490483 7.730037 6.501694 45 H 5.329023 6.429455 6.741465 6.042625 4.859326 46 H 6.421429 7.399886 7.262376 6.094705 4.867634 47 H 6.813357 7.961423 8.092912 7.109046 5.797977 48 H 7.821818 8.914315 8.894379 7.769384 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541930 5.454300 6.250335 7.045535 7.114173 33 H 3.003863 3.439691 3.809140 3.825687 3.427346 34 H 3.193491 3.610496 4.997591 5.877850 5.633201 35 H 2.759083 4.045832 5.007389 5.058866 4.098641 36 H 7.272077 8.294960 9.591129 10.017104 9.193427 37 H 8.274162 9.081172 10.453930 11.100052 10.457228 38 H 9.982898 10.554107 11.939674 12.772531 12.313096 39 H 8.090888 8.121510 9.406848 10.543300 10.526775 40 H 5.850894 6.085940 7.431129 8.438516 8.276094 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726528 3.959722 4.887279 4.937910 4.012273 45 H 3.452594 4.467019 5.684715 6.104644 5.407502 46 H 3.330280 3.687996 4.792467 5.498567 5.264551 47 H 4.011964 4.752240 5.686140 6.010542 5.442429 48 H 2.666320 3.208606 3.972332 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413222 0.000000 33 H 2.985640 4.160224 0.000000 34 H 4.430153 4.904152 4.871767 0.000000 35 H 2.818473 7.099681 4.746428 3.496033 0.000000 36 H 7.823062 8.658678 8.503194 5.196759 5.216680 37 H 9.077259 8.223380 9.177910 5.574805 6.812901 38 H 10.968042 8.931079 10.784757 6.955772 8.937267 39 H 9.386365 7.220449 9.367257 4.969298 8.062795 40 H 7.080904 6.347635 7.469329 2.716934 5.603336 41 H 3.370826 5.078901 4.003740 3.170891 4.529640 42 H 3.392104 7.810213 4.588064 6.932727 6.068784 43 H 2.137154 7.923268 3.976938 6.554193 4.568833 44 H 2.783442 5.160957 2.709674 3.634153 2.581677 45 H 4.090470 4.596334 3.803751 2.544770 3.047864 46 H 4.263418 7.280264 6.127757 2.638601 3.063296 47 H 4.439473 8.510894 6.752213 3.891693 2.521596 48 H 3.086875 7.768241 5.615353 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743707 10.009859 7.271411 5.399498 42 H 11.085380 12.184612 13.843443 11.519460 9.460392 43 H 9.704459 11.105258 13.066677 11.492367 9.196633 44 H 5.979356 7.016382 8.971317 8.255885 6.075098 45 H 4.761624 5.419003 7.242097 6.629235 4.570239 46 H 5.819868 6.867585 8.431889 6.314240 3.971995 47 H 5.435429 7.015249 8.902933 7.514360 5.115267 48 H 6.733475 8.114480 9.912034 8.024172 5.638482 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446832 5.933759 4.492458 0.000000 45 H 4.541890 7.159914 6.058747 1.774487 0.000000 46 H 3.526084 6.463855 6.099976 4.760915 4.392314 47 H 4.919928 6.935399 6.024055 4.927447 4.838890 48 H 3.562830 5.198342 4.597863 4.426218 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697070419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153301136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 -0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3568 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2340 1310. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000060 -0.000003143 -0.000002164 2 9 -0.000000528 -0.000001420 -0.000001114 3 9 0.000002453 0.000003110 0.000001577 4 8 0.000000774 0.000001159 0.000000032 5 7 -0.000002555 0.000001115 0.000001316 6 7 -0.000002220 0.000001115 0.000001218 7 7 -0.000003148 0.000002621 0.000002805 8 7 0.000000470 -0.000001013 -0.000000886 9 7 -0.000000291 0.000001708 0.000001195 10 6 -0.000002573 0.000002542 0.000002401 11 6 -0.000002067 0.000000745 0.000001072 12 6 -0.000001507 -0.000000134 0.000000218 13 6 0.000000302 -0.000000069 -0.000000085 14 6 0.000000779 -0.000001339 -0.000001089 15 6 0.000002509 -0.000001071 -0.000001378 16 6 -0.000000007 -0.000001822 -0.000001432 17 6 -0.000000633 -0.000002943 -0.000001880 18 6 -0.000000189 -0.000001503 -0.000000912 19 6 -0.000000176 0.000000967 0.000000915 20 6 -0.000000184 -0.000000895 -0.000000544 21 6 -0.000000987 -0.000001409 -0.000000654 22 6 -0.000001108 -0.000000704 -0.000000288 23 6 -0.000000248 0.000000470 0.000000356 24 6 0.000000622 0.000000917 0.000000463 25 6 0.000000676 0.000000223 -0.000000010 26 6 0.000000867 0.000000301 0.000000169 27 6 0.000001343 0.000001505 0.000000830 28 6 0.000001881 0.000001926 0.000000824 29 6 0.000001417 0.000001235 0.000000550 30 6 0.000000708 0.000000044 -0.000000132 31 6 0.000000465 -0.000000338 -0.000000505 32 1 -0.000003173 0.000003153 0.000003033 33 1 -0.000002245 0.000000877 0.000001236 34 1 0.000000612 0.000000391 0.000000341 35 1 0.000000485 -0.000002116 -0.000001455 36 1 -0.000000902 -0.000003537 -0.000002256 37 1 -0.000001650 -0.000002282 -0.000001204 38 1 -0.000001678 -0.000001122 -0.000000368 39 1 0.000001269 0.000001808 0.000000965 40 1 0.000001291 0.000000649 0.000000058 41 1 0.000001733 0.000002083 0.000001129 42 1 0.000001786 0.000001570 0.000000674 43 1 0.000000453 -0.000000574 -0.000000505 44 1 -0.000001852 -0.000001088 -0.000000148 45 1 -0.000001799 -0.000000705 -0.000000012 46 1 0.000002964 -0.000000320 -0.000000967 47 1 0.000003002 -0.000001888 -0.000002088 48 1 0.000002919 -0.000000797 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000651 RMS 0.000000100 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= -2.73D-11 DEPred=-1.69D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.48880035D-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= 2.83018574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 -0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00001 0.00001 0.01011 D9 3.05678 0.00000 0.00000 0.00001 0.00001 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00001 -0.00001 -0.01234 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00001 -0.00001 -3.04851 D13 0.09834 0.00000 0.00000 -0.00000 -0.00000 0.09834 D14 -1.57562 0.00000 0.00000 0.00000 0.00000 -1.57562 D15 2.56755 0.00000 0.00000 0.00000 0.00000 2.56755 D16 0.51698 0.00000 0.00000 0.00000 0.00000 0.51698 D17 1.45052 -0.00000 0.00000 0.00000 0.00000 1.45052 D18 -0.68949 -0.00000 0.00000 -0.00000 -0.00000 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00000 -0.00000 -2.74006 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12896 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00847 0.00000 0.00000 0.00001 0.00001 0.00848 D25 -3.13862 -0.00000 0.00000 0.00000 0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 -3.13913 0.00000 0.00000 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0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.115070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996080 7.974809 6.693978 2 9 0 -2.038127 10.787583 2.824711 3 9 0 2.440951 9.512465 0.035174 4 8 0 1.047968 8.396773 4.481102 5 7 0 1.087942 11.138993 5.108304 6 7 0 2.083365 10.848645 5.971060 7 7 0 2.747592 12.428247 4.491593 8 7 0 -0.526358 7.362081 6.472249 9 7 0 3.815190 4.285598 11.925225 10 6 0 3.051653 11.648990 5.561516 11 6 0 1.503428 12.072359 4.231491 12 6 0 -0.148078 10.400036 5.135560 13 6 0 -0.088707 9.166192 4.191896 14 6 0 -1.387572 8.313192 4.362779 15 6 0 -1.368397 7.090116 3.438882 16 6 0 -1.515884 7.867164 5.790909 17 6 0 -2.201035 7.295023 8.054209 18 6 0 -0.886083 7.039124 7.760473 19 6 0 3.019296 4.756707 11.220316 20 6 0 0.115068 6.461038 8.663561 21 6 0 -0.087274 6.431124 10.051188 22 6 0 0.859985 5.870683 10.893296 23 6 0 2.038726 5.334179 10.354919 24 6 0 2.256661 5.367978 8.970766 25 6 0 1.300291 5.927585 8.137030 26 6 0 0.048406 9.649376 2.757049 27 6 0 1.189592 9.340264 2.017453 28 6 0 1.330602 9.824672 0.724679 29 6 0 0.366476 10.621248 0.122433 30 6 0 -0.777352 10.936643 0.850033 31 6 0 -0.915587 10.450050 2.140769 32 1 0 4.011458 11.675356 6.058944 33 1 0 0.873564 12.455476 3.441215 34 1 0 0.878919 7.970453 5.343521 35 1 0 -2.246653 8.942980 4.115820 36 1 0 -2.738712 7.101040 8.971629 37 1 0 -0.983907 6.867239 10.480752 38 1 0 0.701030 5.852566 11.966631 39 1 0 3.171246 4.953692 8.558862 40 1 0 1.460910 5.950227 7.064511 41 1 0 1.965243 8.729728 2.462916 42 1 0 0.512659 10.983698 -0.889363 43 1 0 -1.563610 11.555341 0.430264 44 1 0 -0.969567 11.061130 4.855783 45 1 0 -0.295165 10.072931 6.166297 46 1 0 -0.483385 6.483232 3.642204 47 1 0 -2.259507 6.476100 3.593539 48 1 0 -1.340538 7.402888 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733004 5.428590 0.000000 4 O 4.629168 4.240706 4.790766 0.000000 5 N 5.404225 3.887235 5.496624 2.813317 0.000000 6 N 5.880672 5.185551 6.094915 3.050197 1.348895 7 N 7.594299 5.326667 5.334369 4.375113 2.190194 8 N 2.554236 5.227240 7.407091 2.741123 4.327975 9 N 9.347171 12.623648 13.060704 8.942832 10.043770 10 C 7.166390 5.842772 5.956354 3.969756 2.078860 11 C 6.565008 4.021479 5.004107 3.712100 1.346330 12 C 4.052346 3.010399 5.788333 2.423202 1.440328 13 C 4.016544 2.880685 4.878259 1.402739 2.473105 14 C 2.852418 2.985212 5.901187 2.439845 3.830029 15 C 3.745355 3.807494 5.653683 2.938094 5.021351 16 C 1.737268 4.195225 7.175795 2.927357 4.236829 17 C 1.715935 6.290641 9.527330 4.953481 5.854215 18 C 2.542637 6.303959 8.767372 4.042034 5.266849 19 C 8.187102 11.508048 12.167954 7.909059 9.045462 20 C 3.981205 7.579407 9.442987 4.702163 5.955636 21 C 4.702656 8.660631 10.779941 6.014849 6.926562 22 C 6.077075 9.883169 11.561178 6.894396 7.827719 23 C 6.762002 10.152062 11.140780 6.697970 7.882056 24 C 6.290517 9.251557 9.851677 5.549020 7.041954 25 C 4.973160 7.936331 8.932667 4.418865 6.031338 26 C 5.250951 2.377754 3.626516 2.353827 2.971194 27 C 6.422944 3.628302 2.350528 2.641931 3.577586 28 C 7.600967 4.084810 1.343788 4.028584 4.582848 29 C 7.841915 3.621063 2.353818 4.940720 5.064335 30 C 6.917146 2.347579 3.612445 4.792431 4.653293 31 C 5.584531 1.357130 4.071725 3.680849 3.646235 32 H 7.950025 6.917072 6.590174 4.692650 3.120633 33 H 6.755072 3.411728 4.766459 4.193430 2.135012 34 H 4.103580 4.773865 5.744239 0.976777 3.184127 35 H 2.854102 2.261196 6.240962 3.359509 4.114245 36 H 2.453040 7.201807 10.606795 6.015206 6.773007 37 H 4.428905 8.665763 11.306501 6.516425 7.169633 38 H 6.780368 10.743932 12.600867 7.913691 8.667909 39 H 7.116238 9.698059 9.693761 5.743801 7.382713 40 H 4.909275 7.322512 7.941133 3.581914 5.557799 41 H 6.564032 4.515821 2.594784 2.241724 3.684059 42 H 8.880976 4.509914 2.595691 5.985034 6.027195 43 H 7.355698 2.558905 4.512865 5.762480 5.393341 44 H 4.124451 2.311255 6.104774 3.362980 2.074409 45 H 3.460565 3.835993 6.737293 2.730091 2.041768 46 H 4.225135 4.648974 5.544245 2.590450 5.127828 47 H 3.521561 4.385088 6.631424 3.926340 5.936539 48 H 4.645041 3.482841 4.929887 3.325332 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383831 6.348841 0.000000 9 N 9.029113 11.077066 7.618972 0.000000 10 C 1.321310 1.358097 5.657666 9.762138 0.000000 11 C 2.204519 1.319944 5.597119 11.188004 2.084516 12 C 2.424593 3.593499 3.340510 9.959589 3.461157 13 C 3.273220 4.333060 2.940470 9.943087 4.231076 14 C 4.589389 5.835225 2.469041 10.024012 5.680778 15 C 5.696765 6.822405 3.159796 10.332130 6.695203 16 C 4.677209 6.377220 1.303263 8.881317 5.934410 17 C 5.943385 7.970642 2.304699 7.761209 7.263696 18 C 5.150929 7.275426 1.375945 6.857772 6.449190 19 C 8.095823 10.207940 6.473312 1.162879 8.917770 20 C 5.511339 7.742292 2.454619 5.390909 6.720199 21 C 6.393247 8.655117 3.724014 4.831617 7.565458 22 C 7.106699 9.356629 4.867430 3.508648 8.162115 23 C 7.044823 9.230757 5.076137 2.592529 7.992469 24 C 6.250278 8.375643 4.238423 3.511323 7.190696 25 C 5.433365 7.592265 2.857607 4.834383 6.514217 26 C 3.988631 4.244570 4.400544 11.270059 4.569790 27 C 4.324934 4.252572 5.167485 11.428358 4.621457 28 C 5.398119 4.793340 6.522822 12.739967 5.448407 29 C 6.099661 5.293819 7.193016 13.832570 6.152240 30 C 5.866546 5.283093 6.667068 13.710861 6.112838 31 C 4.880955 4.781058 5.333738 12.494650 5.373821 32 H 2.099694 2.149602 6.274307 9.437177 1.081367 33 H 3.231972 2.148492 6.090125 12.139955 3.144864 34 H 3.182529 4.908121 1.902353 8.094361 4.277842 35 H 5.081587 6.101702 3.318345 10.928127 6.122464 36 H 6.804439 8.862809 3.348067 7.720367 8.114250 37 H 6.752561 8.984371 4.064766 5.637615 7.959257 38 H 7.925814 10.163867 5.828666 3.486416 8.952623 39 H 6.529217 8.520043 4.881247 3.491906 7.336580 40 H 5.057428 7.088032 2.508653 5.651563 6.104536 41 H 4.100102 4.290296 4.914599 10.616397 4.393597 42 H 7.039231 6.003028 8.269764 14.831889 6.964406 43 H 6.670852 5.986887 7.427307 14.625825 6.902113 44 H 3.257206 3.977300 4.061079 10.898567 4.124785 45 H 2.509433 4.196488 2.737840 9.140760 3.748454 46 H 5.573922 6.819375 2.963676 9.587272 6.547160 47 H 6.605475 7.829790 3.475017 10.541216 7.670734 48 H 6.033842 6.809996 4.161056 11.277619 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952257 2.506222 1.501652 2.481448 17 C 7.152564 4.730143 4.783374 3.914722 4.694307 18 C 6.595221 4.327881 4.230244 3.663204 4.348721 19 C 10.230361 8.882774 8.860130 8.893529 9.232949 20 C 7.284073 5.294502 5.230217 4.917837 5.467511 21 C 8.259706 6.318177 6.466212 6.131146 6.767432 22 C 9.124388 7.394779 7.527892 7.325640 7.875341 23 C 9.120635 7.595178 7.562614 7.517963 7.907172 24 C 8.244805 6.768544 6.539478 6.571777 6.834365 25 C 7.283732 5.577581 5.289798 5.211592 5.526840 26 C 3.187776 2.501882 1.520215 2.534915 3.003671 27 C 3.530553 3.554585 2.528350 3.632796 3.691468 28 C 4.168896 4.687580 3.803896 4.786315 4.704178 29 C 4.503637 5.044318 4.345678 5.136570 5.145630 30 C 4.233919 4.364593 3.844058 4.426539 4.674103 31 C 3.585337 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156852 6.582601 7.538699 33 H 1.080761 2.852962 3.508401 4.808382 5.814936 34 H 4.295609 2.645912 1.921544 2.493252 3.074584 35 H 4.885642 2.750799 2.170793 1.093454 2.159325 36 H 8.073331 5.684205 5.842365 4.953422 5.699928 37 H 8.504903 6.461451 6.755463 6.299469 7.055880 38 H 9.958015 8.250091 8.488245 8.260478 8.862085 39 H 8.496069 7.238756 6.887876 7.048133 7.168463 40 H 6.745985 5.109843 4.582101 4.582227 4.738091 41 H 3.809766 3.794612 2.720033 3.876126 3.841092 42 H 5.328223 6.089083 5.429933 6.190919 6.118174 43 H 4.911553 5.047600 4.693958 5.099725 5.387775 44 H 2.743725 1.090947 2.192590 2.822932 4.235048 45 H 3.313023 1.091353 2.182444 2.746400 4.181843 46 H 5.960959 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715214 3.508134 2.174146 1.093166 48 H 5.768575 4.234728 2.813639 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717321 3.033518 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217948 5.720222 10.217205 6.712439 27 C 4.871201 7.219543 6.525792 10.442676 7.322247 28 C 6.131966 8.520188 7.885136 11.776856 8.707319 29 C 6.577224 8.976022 8.528785 12.829392 9.503758 30 C 5.863393 8.196855 7.934523 12.654995 9.048683 31 C 4.511671 6.824613 6.573915 11.416462 7.715003 32 H 6.717565 7.858974 6.955269 8.688604 7.011063 33 H 5.681825 7.573847 7.147673 11.153009 7.986333 34 H 2.438423 4.158143 3.134369 7.031791 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748183 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762713 4.024652 2.679260 4.596060 2.151553 41 H 4.892627 7.118905 6.249185 9.674087 6.856974 42 H 7.645509 10.047783 9.609153 13.845684 10.576904 43 H 6.507029 8.756778 8.636389 13.551739 9.826345 44 H 3.372587 5.092152 4.961928 9.806327 6.069305 45 H 2.548820 3.861778 3.477725 8.049285 4.410260 46 H 2.756493 4.803657 4.175083 8.525107 5.056942 47 H 2.704897 4.535597 4.423418 9.433441 5.598568 48 H 3.435120 5.728407 5.400111 10.195716 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973709 9.007536 8.961580 7.862381 6.660566 27 C 8.639120 9.535577 9.288869 8.078753 7.007700 28 C 10.025483 10.920452 10.649295 9.419005 8.374434 29 C 10.786251 11.782314 11.638440 10.462439 9.334680 30 C 10.268260 11.367143 11.386867 10.303473 9.083368 31 C 8.911374 10.036432 10.117922 9.085123 7.830577 32 H 7.761417 8.185168 7.909336 7.165266 6.686235 33 H 8.994875 9.944506 9.993486 9.095137 8.052710 34 H 5.046305 5.933751 5.780069 4.672040 3.486339 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940129 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190133 8.970342 8.591790 7.330648 6.363154 42 H 11.865139 12.848915 12.675954 11.480418 10.375954 43 H 10.999970 12.151715 12.254731 11.216866 9.963322 44 H 7.014816 8.169429 8.490482 7.730046 6.501702 45 H 5.329011 6.429446 6.741466 6.042635 4.859337 46 H 6.421425 7.399878 7.262362 6.094688 4.867618 47 H 6.813359 7.961421 8.092901 7.109028 5.797960 48 H 7.821815 8.914309 8.894369 7.769371 6.492907 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541921 5.454285 6.250312 7.045509 7.114151 33 H 3.003858 3.439697 3.809144 3.825682 3.427331 34 H 3.193489 3.610489 4.997584 5.877846 5.633201 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272074 8.294954 9.591125 10.017102 9.193427 37 H 8.274150 9.081156 10.453914 11.100041 10.457221 38 H 9.982890 10.554093 11.939659 12.772520 12.313090 39 H 8.090898 8.121515 9.406851 10.543305 10.526784 40 H 5.850906 6.085948 7.431135 8.438523 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726537 3.959731 4.887292 4.937926 4.012290 45 H 3.452595 4.467014 5.684712 6.104647 5.407510 46 H 3.330281 3.687994 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666319 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413208 0.000000 33 H 2.985625 4.160225 0.000000 34 H 4.430154 4.904176 4.871779 0.000000 35 H 2.818478 7.099687 4.746417 3.496035 0.000000 36 H 7.823062 8.658689 8.503177 5.196759 5.216680 37 H 9.077253 8.223384 9.177891 5.574796 6.812899 38 H 10.968038 8.931102 10.784754 6.955766 8.937266 39 H 9.386377 7.220549 9.367306 4.969309 8.062796 40 H 7.080916 6.347721 7.469372 2.716953 5.603336 41 H 3.370826 5.078891 4.003752 3.170880 4.529639 42 H 3.392104 7.810183 4.588059 6.932722 6.068788 43 H 2.137154 7.923245 3.976919 6.554194 4.568839 44 H 2.783457 5.160957 2.709674 3.634154 2.581676 45 H 4.090479 4.596334 3.803751 2.544769 3.047877 46 H 4.263419 7.280275 6.127757 2.638594 3.063296 47 H 4.439475 8.510904 6.752206 3.891690 2.521595 48 H 3.086876 7.768242 5.615345 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753766 4.299855 4.961626 2.480205 0.000000 41 H 8.194093 8.743686 10.009839 7.271413 5.399504 42 H 11.085379 12.184600 13.843431 11.519463 9.460398 43 H 9.704462 11.105254 13.066674 11.492377 9.196643 44 H 5.979330 7.016353 8.971299 8.255903 6.075116 45 H 4.761612 5.418981 7.242083 6.629252 4.570260 46 H 5.819876 6.867585 8.431884 6.314219 3.971972 47 H 5.435443 7.015259 8.902934 7.514336 5.115242 48 H 6.733482 8.114481 9.912030 8.024156 5.638466 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933776 4.492476 0.000000 45 H 4.541879 7.159917 6.058759 1.774487 0.000000 46 H 3.526081 6.463853 6.099977 4.760914 4.392313 47 H 4.919925 6.935399 6.024057 4.927445 4.838897 48 H 3.562828 5.198341 4.597864 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693829802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150060363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000005 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2452 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000478 -0.000003372 -0.000002253 2 9 -0.000000203 -0.000001625 -0.000000822 3 9 0.000002575 0.000003068 0.000001497 4 8 0.000000683 0.000000527 0.000000828 5 7 -0.000001663 0.000000312 0.000000696 6 7 -0.000002557 0.000001824 0.000002126 7 7 -0.000002578 0.000001999 0.000001924 8 7 0.000000376 -0.000000967 -0.000000780 9 7 -0.000000275 0.000001609 0.000001234 10 6 -0.000003104 0.000002288 0.000002351 11 6 -0.000002721 0.000002035 0.000002071 12 6 -0.000001429 -0.000000630 -0.000000016 13 6 0.000000109 -0.000000118 -0.000000154 14 6 0.000000979 -0.000001226 -0.000001138 15 6 0.000002567 -0.000001059 -0.000001391 16 6 0.000000730 -0.000001588 -0.000001172 17 6 -0.000000447 -0.000002701 -0.000001867 18 6 -0.000000079 -0.000001724 -0.000001214 19 6 -0.000000222 0.000001178 0.000000837 20 6 -0.000000137 -0.000000932 -0.000000656 21 6 -0.000001027 -0.000001401 -0.000000811 22 6 -0.000000990 -0.000000781 -0.000000234 23 6 -0.000000250 0.000000404 0.000000302 24 6 0.000000614 0.000000934 0.000000492 25 6 0.000000605 0.000000294 0.000000058 26 6 0.000000484 0.000000404 -0.000000027 27 6 0.000001514 0.000001561 0.000000599 28 6 0.000001720 0.000001973 0.000001003 29 6 0.000001523 0.000001214 0.000000428 30 6 0.000000757 0.000000042 -0.000000176 31 6 0.000000260 -0.000000411 -0.000000199 32 1 -0.000003194 0.000003114 0.000002977 33 1 -0.000002238 0.000000991 0.000001200 34 1 0.000000514 0.000000638 0.000000090 35 1 0.000000454 -0.000001877 -0.000001589 36 1 -0.000000951 -0.000003508 -0.000002217 37 1 -0.000001682 -0.000002313 -0.000001185 38 1 -0.000001694 -0.000001144 -0.000000359 39 1 0.000001225 0.000001849 0.000000987 40 1 0.000001286 0.000000638 0.000000189 41 1 0.000001649 0.000002164 0.000000998 42 1 0.000001773 0.000001592 0.000000649 43 1 0.000000438 -0.000000553 -0.000000509 44 1 -0.000001910 -0.000000956 -0.000000356 45 1 -0.000001840 -0.000000737 -0.000000079 46 1 0.000002943 -0.000000325 -0.000000971 47 1 0.000002979 -0.000001895 -0.000002072 48 1 0.000002913 -0.000000812 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000697 RMS 0.000000109 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.46D-11 DEPred=-2.12D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.89251280D-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= 2.83018574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.702186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974786 6.693967 2 9 0 -2.038127 10.787587 2.824721 3 9 0 2.440935 9.512467 0.035158 4 8 0 1.047965 8.396767 4.481097 5 7 0 1.087952 11.138980 5.108311 6 7 0 2.083361 10.848625 5.971081 7 7 0 2.747626 12.428206 4.491608 8 7 0 -0.526356 7.362089 6.472248 9 7 0 3.815198 4.285632 11.925235 10 6 0 3.051666 11.648951 5.561538 11 6 0 1.503457 12.072342 4.231502 12 6 0 -0.148076 10.400035 5.135554 13 6 0 -0.088707 9.166190 4.191891 14 6 0 -1.387574 8.313195 4.362777 15 6 0 -1.368407 7.090120 3.438878 16 6 0 -1.515884 7.867165 5.790905 17 6 0 -2.201040 7.295006 8.054200 18 6 0 -0.886084 7.039121 7.760469 19 6 0 3.019304 4.756737 11.220323 20 6 0 0.115068 6.461042 8.663559 21 6 0 -0.087285 6.431110 10.051185 22 6 0 0.859976 5.870678 10.893295 23 6 0 2.038731 5.334200 10.354923 24 6 0 2.256677 5.368016 8.970773 25 6 0 1.300305 5.927615 8.137034 26 6 0 0.048402 9.649376 2.757044 27 6 0 1.189585 9.340263 2.017442 28 6 0 1.330589 9.824675 0.724669 29 6 0 0.366463 10.621254 0.122429 30 6 0 -0.777362 10.936650 0.850036 31 6 0 -0.915591 10.450053 2.140771 32 1 0 4.011467 11.675304 6.058973 33 1 0 0.873604 12.455466 3.441220 34 1 0 0.878916 7.970454 5.343519 35 1 0 -2.246653 8.942987 4.115820 36 1 0 -2.738719 7.101014 8.971617 37 1 0 -0.983930 6.867205 10.480746 38 1 0 0.701012 5.852546 11.966628 39 1 0 3.171273 4.953750 8.558873 40 1 0 1.460934 5.950270 7.064517 41 1 0 1.965236 8.729724 2.462899 42 1 0 0.512641 10.983708 -0.889367 43 1 0 -1.563620 11.555351 0.430273 44 1 0 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6.290637 9.527335 4.953481 5.854217 18 C 2.542637 6.303951 8.767379 4.042033 5.266840 19 C 8.187103 11.508036 12.167966 7.909056 9.045432 20 C 3.981206 7.579398 9.442995 4.702161 5.955618 21 C 4.702655 8.660626 10.779956 6.014855 6.926558 22 C 6.077075 9.883162 11.561194 6.894400 7.827708 23 C 6.762003 10.152051 11.140792 6.697967 7.882029 24 C 6.290518 9.251543 9.851682 5.549009 7.041914 25 C 4.973161 7.936317 8.932670 4.418853 6.031300 26 C 5.250955 2.377753 3.626516 2.353830 2.971202 27 C 6.422948 3.628301 2.350528 2.641938 3.577595 28 C 7.600970 4.084809 1.343788 4.028591 4.582859 29 C 7.841916 3.621063 2.353818 4.940726 5.064347 30 C 6.917146 2.347579 3.612445 4.792434 4.653304 31 C 5.584532 1.357130 4.071725 3.680851 3.646244 32 H 7.950022 6.917081 6.590204 4.692637 3.120632 33 H 6.755099 3.411754 4.766448 4.193422 2.135012 34 H 4.103580 4.773857 5.744250 0.976776 3.184113 35 H 2.854103 2.261187 6.240961 3.359508 4.114245 36 H 2.453039 7.201803 10.606801 6.015208 6.773013 37 H 4.428905 8.665762 11.306521 6.516436 7.169644 38 H 6.780368 10.743927 12.600887 7.913698 8.667907 39 H 7.116239 9.698041 9.693762 5.743785 7.382660 40 H 4.909277 7.322495 7.941130 3.581892 5.557748 41 H 6.564038 4.515820 2.594784 2.241734 3.684067 42 H 8.880976 4.509914 2.595691 5.985041 6.027208 43 H 7.355697 2.558906 4.512865 5.762482 5.393351 44 H 4.124484 2.311239 6.104761 3.362980 2.074409 45 H 3.460575 3.835973 6.737300 2.730098 2.041768 46 H 4.225121 4.648969 5.544249 2.590451 5.127827 47 H 3.521539 4.385083 6.631426 3.926340 5.936538 48 H 4.645029 3.482839 4.929890 3.325335 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383803 6.348814 0.000000 9 N 9.029069 11.077004 7.618973 0.000000 10 C 1.321310 1.358097 5.657633 9.762074 0.000000 11 C 2.204520 1.319944 5.597103 11.187963 2.084516 12 C 2.424593 3.593499 3.340503 9.959580 3.461156 13 C 3.273223 4.333055 2.940467 9.943084 4.231073 14 C 4.589383 5.835220 2.469042 10.024015 5.680770 15 C 5.696763 6.822399 3.159803 10.332142 6.695197 16 C 4.677193 6.377209 1.303263 8.881318 5.934394 17 C 5.943374 7.970640 2.304699 7.761209 7.263685 18 C 5.150906 7.275407 1.375945 6.857772 6.449163 19 C 8.095779 10.207882 6.473313 1.162879 8.917708 20 C 5.511306 7.742260 2.454619 5.390909 6.720159 21 C 6.393230 8.655101 3.724015 4.831616 7.565434 22 C 7.106675 9.356602 4.867431 3.508648 8.162082 23 C 7.044781 9.230705 5.076138 2.592529 7.992412 24 C 6.250221 8.375573 4.238423 3.511323 7.190621 25 C 5.433311 7.592204 2.857607 4.834383 6.514148 26 C 3.988645 4.244576 4.400542 11.270059 4.569801 27 C 4.324957 4.252574 5.167488 11.428364 4.621472 28 C 5.398146 4.793350 6.522825 12.739975 5.448430 29 C 6.099686 5.293840 7.193016 13.832574 6.152266 30 C 5.866565 5.283117 6.667065 13.710860 6.112861 31 C 4.880968 4.781076 5.333734 12.494646 5.373837 32 H 2.099694 2.149602 6.274269 9.437097 1.081367 33 H 3.231973 2.148492 6.090116 12.139921 3.144864 34 H 3.182514 4.908094 1.902348 8.094359 4.277817 35 H 5.081581 6.101704 3.318345 10.928127 6.122460 36 H 6.804430 8.862812 3.348067 7.720368 8.114242 37 H 6.752559 8.984376 4.064768 5.637615 7.959254 38 H 7.925798 10.163851 5.828667 3.486415 8.952601 39 H 6.529148 8.519954 4.881247 3.491907 7.336487 40 H 5.057361 7.087954 2.508653 5.651563 6.104452 41 H 4.100126 4.290287 4.914605 10.616408 4.393606 42 H 7.039258 6.003051 8.269764 14.831895 6.964436 43 H 6.670869 5.986916 7.427302 14.625821 6.902137 44 H 3.257205 3.977302 4.061082 10.898564 4.124785 45 H 2.509432 4.196489 2.737832 9.140758 3.748454 46 H 5.573921 6.819364 2.963685 9.587289 6.547151 47 H 6.605470 7.829785 3.475024 10.541231 7.670725 48 H 6.033848 6.809997 4.161062 11.277632 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744099 2.547242 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952256 2.506222 1.501652 2.481448 17 C 7.152570 4.730155 4.783379 3.914721 4.694300 18 C 6.595212 4.327884 4.230246 3.663204 4.348722 19 C 10.230322 8.882765 8.860128 8.893532 9.232961 20 C 7.284053 5.294500 5.230217 4.917838 5.467516 21 C 8.259701 6.318187 6.466219 6.131148 6.767434 22 C 9.124374 7.394784 7.527896 7.325643 7.875346 23 C 9.120601 7.595171 7.562612 7.517965 7.907182 24 C 8.244757 6.768527 6.539470 6.571778 6.834379 25 C 7.283688 5.577565 5.289790 5.211593 5.526854 26 C 3.187785 2.501880 1.520215 2.534913 3.003670 27 C 3.530557 3.554586 2.528352 3.632797 3.691469 28 C 4.168905 4.687579 3.803897 4.786315 4.704179 29 C 4.503653 5.044315 4.345678 5.136568 5.145630 30 C 4.233939 4.364587 3.844056 4.426536 4.674102 31 C 3.585355 3.091974 2.557173 3.118692 3.630327 32 H 3.128483 4.447562 5.156848 6.582591 7.538690 33 H 1.080761 2.852963 3.508402 4.808389 5.814942 34 H 4.295593 2.645907 1.921542 2.493251 3.074590 35 H 4.885649 2.750795 2.170792 1.093455 2.159325 36 H 8.073341 5.684219 5.842370 4.953421 5.699919 37 H 8.504915 6.461471 6.755475 6.299473 7.055878 38 H 9.958009 8.250102 8.488252 8.260480 8.862088 39 H 8.496005 7.238730 6.887863 7.048133 7.168481 40 H 6.745928 5.109816 4.582086 4.582228 4.738110 41 H 3.809763 3.794616 2.720037 3.876128 3.841095 42 H 5.328240 6.089080 5.429933 6.190918 6.118175 43 H 4.911576 5.047593 4.693956 5.099721 5.387773 44 H 2.743725 1.090947 2.192590 2.822936 4.235049 45 H 3.313023 1.091353 2.182444 2.746392 4.181838 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773834 4.715212 3.508133 2.174146 1.093167 48 H 5.768583 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146938 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217951 5.720223 10.217204 6.712439 27 C 4.871202 7.219548 6.525796 10.442682 7.322252 28 C 6.131966 8.520191 7.885140 11.776863 8.707324 29 C 6.577223 8.976023 8.528787 12.829395 9.503761 30 C 5.863390 8.196854 7.934522 12.654993 9.048682 31 C 4.511667 6.824613 6.573913 11.416458 7.715000 32 H 6.717544 7.858956 6.955235 8.688527 7.011014 33 H 5.681830 7.573861 7.147672 11.152977 7.986321 34 H 2.438419 4.158143 3.134366 7.031790 3.726185 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596060 2.151553 41 H 4.892631 7.118913 6.249193 9.674097 6.856984 42 H 7.645508 10.047784 9.609154 13.845689 10.576907 43 H 6.507025 8.756775 8.636386 13.551735 9.826341 44 H 3.372598 5.092177 4.961942 9.806326 6.069313 45 H 2.548814 3.861787 3.477728 8.049283 4.410261 46 H 2.756492 4.803650 4.175086 8.525122 5.056950 47 H 2.704896 4.535584 4.423418 9.433454 5.598573 48 H 3.435119 5.728401 5.400113 10.195728 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961580 7.862375 6.660560 27 C 8.639131 9.535588 9.288875 8.078753 7.007699 28 C 10.025495 10.920464 10.649302 9.419006 8.374434 29 C 10.786259 11.782321 11.638443 10.462438 9.334678 30 C 10.268263 11.367146 11.386865 10.303467 9.083362 31 C 8.911376 10.036433 10.117918 9.085114 7.830569 32 H 7.761384 8.185124 7.909265 7.165176 6.686155 33 H 8.994877 9.944499 9.993460 9.095097 8.052676 34 H 5.046309 5.933754 5.780068 4.672032 3.486329 35 H 6.797128 8.063771 8.385360 7.525355 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190149 8.970358 8.591800 7.330651 6.363156 42 H 11.865147 12.848924 12.675959 11.480418 10.375953 43 H 10.999970 12.151714 12.254727 11.216859 9.963315 44 H 7.014835 8.169443 8.490483 7.730037 6.501694 45 H 5.329023 6.429456 6.741465 6.042625 4.859326 46 H 6.421429 7.399886 7.262377 6.094706 4.867635 47 H 6.813357 7.961423 8.092913 7.109047 5.797978 48 H 7.821818 8.914315 8.894379 7.769385 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541931 5.454302 6.250339 7.045540 7.114177 33 H 3.003864 3.439691 3.809140 3.825689 3.427349 34 H 3.193491 3.610496 4.997591 5.877851 5.633202 35 H 2.759083 4.045831 5.007389 5.058866 4.098641 36 H 7.272077 8.294960 9.591129 10.017104 9.193427 37 H 8.274162 9.081173 10.453930 11.100053 10.457228 38 H 9.982898 10.554108 11.939674 12.772531 12.313095 39 H 8.090887 8.121509 9.406848 10.543299 10.526775 40 H 5.850893 6.085939 7.431129 8.438516 8.276094 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726527 3.959721 4.887278 4.937908 4.012271 45 H 3.452594 4.467019 5.684715 6.104644 5.407501 46 H 3.330280 3.687996 4.792467 5.498567 5.264551 47 H 4.011964 4.752240 5.686140 6.010542 5.442429 48 H 2.666320 3.208606 3.972332 4.292074 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413224 0.000000 33 H 2.985644 4.160224 0.000000 34 H 4.430153 4.904148 4.871766 0.000000 35 H 2.818473 7.099680 4.746430 3.496033 0.000000 36 H 7.823062 8.658674 8.503195 5.196759 5.216680 37 H 9.077259 8.223374 9.177909 5.574805 6.812900 38 H 10.968041 8.931070 10.784754 6.955772 8.937267 39 H 9.386365 7.220438 9.367252 4.969297 8.062795 40 H 7.080903 6.347626 7.469325 2.716933 5.603336 41 H 3.370826 5.078902 4.003739 3.170892 4.529640 42 H 3.392104 7.810219 4.588065 6.932728 6.068784 43 H 2.137154 7.923272 3.976942 6.554193 4.568833 44 H 2.783441 5.160958 2.709674 3.634153 2.581678 45 H 4.090469 4.596334 3.803751 2.544771 3.047862 46 H 4.263417 7.280262 6.127757 2.638602 3.063296 47 H 4.439473 8.510892 6.752214 3.891694 2.521596 48 H 3.086875 7.768241 5.615354 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743708 10.009859 7.271410 5.399497 42 H 11.085380 12.184612 13.843443 11.519460 9.460392 43 H 9.704459 11.105258 13.066676 11.492367 9.196632 44 H 5.979359 7.016384 8.971318 8.255885 6.075098 45 H 4.761623 5.419003 7.242097 6.629235 4.570238 46 H 5.819868 6.867586 8.431890 6.314242 3.971996 47 H 5.435428 7.015249 8.902933 7.514362 5.115268 48 H 6.733474 8.114480 9.912035 8.024173 5.638483 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446831 5.933757 4.492456 0.000000 45 H 4.541891 7.159914 6.058746 1.774487 0.000000 46 H 3.526084 6.463855 6.099976 4.760915 4.392313 47 H 4.919928 6.935399 6.024055 4.927447 4.838889 48 H 3.562831 5.198342 4.597863 4.426218 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697540762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153771523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000007 -0.000007 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000171 -0.000003073 -0.000002154 2 9 -0.000000590 -0.000001400 -0.000001122 3 9 0.000002421 0.000003117 0.000001594 4 8 0.000000758 0.000001204 -0.000000029 5 7 -0.000002551 0.000001288 0.000001514 6 7 -0.000002185 0.000001000 0.000000988 7 7 -0.000003217 0.000002871 0.000002843 8 7 0.000000387 -0.000001045 -0.000000659 9 7 -0.000000243 0.000001680 0.000001236 10 6 -0.000002640 0.000002410 0.000002534 11 6 -0.000002041 0.000000439 0.000000871 12 6 -0.000001509 -0.000000043 0.000000313 13 6 0.000000387 -0.000000052 -0.000000070 14 6 0.000000771 -0.000001353 -0.000001152 15 6 0.000002534 -0.000001072 -0.000001389 16 6 0.000000076 -0.000001906 -0.000001382 17 6 -0.000000503 -0.000003027 -0.000001853 18 6 -0.000000108 -0.000001450 -0.000001083 19 6 -0.000000266 0.000001016 0.000000839 20 6 -0.000000209 -0.000000887 -0.000000559 21 6 -0.000000983 -0.000001402 -0.000000727 22 6 -0.000001124 -0.000000699 -0.000000278 23 6 -0.000000196 0.000000444 0.000000394 24 6 0.000000602 0.000000933 0.000000430 25 6 0.000000610 0.000000253 0.000000003 26 6 0.000000921 0.000000275 0.000000208 27 6 0.000001329 0.000001500 0.000000843 28 6 0.000001901 0.000001923 0.000000801 29 6 0.000001425 0.000001223 0.000000556 30 6 0.000000712 0.000000054 -0.000000158 31 6 0.000000510 -0.000000331 -0.000000530 32 1 -0.000003143 0.000003177 0.000003037 33 1 -0.000002232 0.000000868 0.000001233 34 1 0.000000613 0.000000387 0.000000337 35 1 0.000000460 -0.000002113 -0.000001451 36 1 -0.000000914 -0.000003540 -0.000002271 37 1 -0.000001639 -0.000002297 -0.000001202 38 1 -0.000001681 -0.000001129 -0.000000370 39 1 0.000001270 0.000001816 0.000000970 40 1 0.000001296 0.000000650 0.000000108 41 1 0.000001729 0.000002080 0.000001138 42 1 0.000001783 0.000001567 0.000000682 43 1 0.000000447 -0.000000570 -0.000000506 44 1 -0.000001854 -0.000001099 -0.000000130 45 1 -0.000001800 -0.000000690 -0.000000042 46 1 0.000002956 -0.000000309 -0.000000964 47 1 0.000002985 -0.000001893 -0.000002084 48 1 0.000002917 -0.000000794 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000769 RMS 0.000000121 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= -1.00D-11 DEPred=-2.70D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.37114712D-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= 2.83018575D-03 Quartic linear search produced a step of -0.36737. Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 -0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 -0.00000 0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 -0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 -0.00000 0.00000 2.49691 R11 2.56643 0.00000 -0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 -0.00000 0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 -0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 -0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 -0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 -0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 -0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 -0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 -0.00000 0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 -0.00000 0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 -0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 -0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 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1.85583 0.00000 0.00000 -0.00000 0.00000 1.85583 A3 1.91563 -0.00000 -0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 0.00000 2.10684 A5 2.25600 -0.00000 -0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 -0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 -0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A13 2.14375 -0.00000 -0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 -0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.91834 0.00000 -0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 3.13852 D100 0.00435 -0.00000 -0.00000 0.00000 0.00000 0.00435 D101 -3.10098 -0.00000 -0.00000 0.00000 -0.00000 -3.10098 D102 0.03019 -0.00000 -0.00000 0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03132 D106 3.09894 -0.00000 0.00000 -0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 -0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 -0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 -0.00000 0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 -0.00000 0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 -0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.568127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974779 6.693967 2 9 0 -2.038130 10.787589 2.824716 3 9 0 2.440937 9.512464 0.035162 4 8 0 1.047962 8.396768 4.481095 5 7 0 1.087953 11.138975 5.108314 6 7 0 2.083359 10.848617 5.971086 7 7 0 2.747633 12.428198 4.491617 8 7 0 -0.526358 7.362091 6.472248 9 7 0 3.815206 4.285643 11.925232 10 6 0 3.051667 11.648942 5.561548 11 6 0 1.503465 12.072332 4.231503 12 6 0 -0.148078 10.400036 5.135555 13 6 0 -0.088711 9.166191 4.191891 14 6 0 -1.387578 8.313197 4.362777 15 6 0 -1.368414 7.090124 3.438875 16 6 0 -1.515887 7.867163 5.790905 17 6 0 -2.201043 7.294998 8.054198 18 6 0 -0.886085 7.039120 7.760468 19 6 0 3.019309 4.756745 11.220321 20 6 0 0.115069 6.461044 8.663558 21 6 0 -0.087284 6.431110 10.051183 22 6 0 0.859978 5.870680 10.893294 23 6 0 2.038735 5.334206 10.354921 24 6 0 2.256681 5.368025 8.970771 25 6 0 1.300308 5.927622 8.137033 26 6 0 0.048400 9.649377 2.757044 27 6 0 1.189583 9.340263 2.017444 28 6 0 1.330590 9.824673 0.724671 29 6 0 0.366465 10.621253 0.122429 30 6 0 -0.777360 10.936650 0.850034 31 6 0 -0.915592 10.450054 2.140769 32 1 0 4.011465 11.675294 6.058988 33 1 0 0.873617 12.455456 3.441217 34 1 0 0.878915 7.970456 5.343518 35 1 0 -2.246657 8.942990 4.115824 36 1 0 -2.738722 7.101003 8.971614 37 1 0 -0.983931 6.867202 10.480745 38 1 0 0.701014 5.852547 11.966627 39 1 0 3.171279 4.953761 8.558871 40 1 0 1.460937 5.950278 7.064515 41 1 0 1.965234 8.729724 2.462903 42 1 0 0.512645 10.983705 -0.889367 43 1 0 -1.563618 11.555351 0.430269 44 1 0 -0.969554 11.061141 4.855766 45 1 0 -0.295182 10.072934 6.166290 46 1 0 -0.483404 6.483236 3.642190 47 1 0 -2.259526 6.476110 3.593535 48 1 0 -1.340560 7.402900 2.391822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878595 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629173 4.240705 4.790770 0.000000 5 N 5.404243 3.887246 5.496633 2.813309 0.000000 6 N 5.880673 5.185561 6.094945 3.050195 1.348895 7 N 7.594317 5.326695 5.334375 4.375091 2.190194 8 N 2.554237 5.227234 7.407092 2.741118 4.327952 9 N 9.347172 12.623638 13.060706 8.942828 10.043727 10 C 7.166395 5.842791 5.956381 3.969742 2.078860 11 C 6.565034 4.021506 5.004104 3.712082 1.346330 12 C 4.052370 3.010393 5.788332 2.423203 1.440328 13 C 4.016554 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901188 2.439844 3.830027 15 C 3.745339 3.807487 5.653684 2.938096 5.021351 16 C 1.737269 4.195224 7.175796 2.927355 4.236823 17 C 1.715935 6.290645 9.527333 4.953483 5.854219 18 C 2.542637 6.303957 8.767375 4.042034 5.266836 19 C 8.187103 11.508038 12.167956 7.909054 9.045420 20 C 3.981205 7.579402 9.442989 4.702161 5.955611 21 C 4.702655 8.660631 10.779950 6.014855 6.926553 22 C 6.077075 9.883166 11.561187 6.894400 7.827701 23 C 6.762003 10.152054 11.140782 6.697966 7.882018 24 C 6.290518 9.251544 9.851672 5.549007 7.041901 25 C 4.973161 7.936319 8.932661 4.418851 6.031288 26 C 5.250958 2.377754 3.626516 2.353828 2.971203 27 C 6.422949 3.628301 2.350528 2.641934 3.577593 28 C 7.600972 4.084809 1.343788 4.028587 4.582858 29 C 7.841920 3.621063 2.353818 4.940723 5.064349 30 C 6.917153 2.347579 3.612445 4.792432 4.653309 31 C 5.584538 1.357130 4.071725 3.680850 3.646249 32 H 7.950022 6.917090 6.590211 4.692637 3.120632 33 H 6.755109 3.411763 4.766435 4.193411 2.135012 34 H 4.103584 4.773861 5.744244 0.976776 3.184106 35 H 2.854103 2.261191 6.240964 3.359509 4.114245 36 H 2.453039 7.201813 10.606799 6.015210 6.773016 37 H 4.428905 8.665769 11.306517 6.516438 7.169642 38 H 6.780368 10.743932 12.600880 7.913698 8.667900 39 H 7.116239 9.698042 9.693750 5.743781 7.382646 40 H 4.909277 7.322495 7.941120 3.581888 5.557735 41 H 6.564037 4.515820 2.594784 2.241728 3.684062 42 H 8.880980 4.509914 2.595691 5.985037 6.027210 43 H 7.355704 2.558906 4.512865 5.762481 5.393357 44 H 4.124496 2.311244 6.104758 3.362980 2.074409 45 H 3.460579 3.835976 6.737299 2.730101 2.041769 46 H 4.225120 4.648967 5.544244 2.590453 5.127825 47 H 3.521535 4.385082 6.631426 3.926342 5.936538 48 H 4.645027 3.482832 4.929891 3.325338 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383794 6.348807 0.000000 9 N 9.029052 11.076982 7.618973 0.000000 10 C 1.321310 1.358097 5.657625 9.762051 0.000000 11 C 2.204519 1.319944 5.597096 11.187946 2.084516 12 C 2.424593 3.593499 3.340502 9.959575 3.461156 13 C 3.273222 4.333055 2.940466 9.943082 4.231073 14 C 4.589381 5.835221 2.469042 10.024015 5.680770 15 C 5.696762 6.822400 3.159806 10.332148 6.695198 16 C 4.677190 6.377209 1.303263 8.881318 5.934392 17 C 5.943372 7.970641 2.304699 7.761209 7.263683 18 C 5.150899 7.275401 1.375945 6.857772 6.449155 19 C 8.095762 10.207862 6.473313 1.162879 8.917686 20 C 5.511295 7.742248 2.454619 5.390909 6.720145 21 C 6.393220 8.655091 3.724015 4.831617 7.565422 22 C 7.106662 9.356588 4.867431 3.508648 8.162066 23 C 7.044766 9.230687 5.076137 2.592529 7.992393 24 C 6.250203 8.375553 4.238423 3.511323 7.190600 25 C 5.433295 7.592186 2.857607 4.834383 6.514130 26 C 3.988647 4.244579 4.400541 11.270055 4.569805 27 C 4.324957 4.252575 5.167485 11.428357 4.621474 28 C 5.398147 4.793353 6.522822 12.739966 5.448435 29 C 6.099689 5.293847 7.193015 13.832568 6.152273 30 C 5.866570 5.283126 6.667066 13.710856 6.112870 31 C 4.880972 4.781083 5.333735 12.494644 5.373844 32 H 2.099694 2.149602 6.274260 9.437070 1.081367 33 H 3.231972 2.148492 6.090110 12.139905 3.144864 34 H 3.182505 4.908085 1.902349 8.094357 4.277808 35 H 5.081580 6.101707 3.318344 10.928125 6.122461 36 H 6.804429 8.862814 3.348067 7.720367 8.114241 37 H 6.752552 8.984369 4.064767 5.637615 7.959245 38 H 7.925787 10.163838 5.828667 3.486416 8.952586 39 H 6.529129 8.519931 4.881246 3.491907 7.336463 40 H 5.057344 7.087936 2.508653 5.651563 6.104433 41 H 4.100123 4.290284 4.914600 10.616398 4.393605 42 H 7.039262 6.003059 8.269763 14.831887 6.964443 43 H 6.670875 5.986927 7.427304 14.625819 6.902147 44 H 3.257205 3.977301 4.061084 10.898562 4.124785 45 H 2.509432 4.196489 2.737831 9.140757 3.748455 46 H 5.573920 6.819362 2.963691 9.587296 6.547150 47 H 6.605468 7.829785 3.475028 10.541237 7.670725 48 H 6.033848 6.809999 4.161066 11.277638 6.882419 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313948 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805028 3.914519 2.552397 1.532928 0.000000 16 C 5.406632 2.952259 2.506223 1.501652 2.481448 17 C 7.152573 4.730159 4.783380 3.914721 4.694300 18 C 6.595208 4.327884 4.230246 3.663205 4.348725 19 C 10.230307 8.882762 8.860125 8.893532 9.232966 20 C 7.284045 5.294498 5.230215 4.917839 5.467520 21 C 8.259694 6.318186 6.466218 6.131148 6.767437 22 C 9.124364 7.394782 7.527895 7.325643 7.875349 23 C 9.120587 7.595168 7.562610 7.517965 7.907187 24 C 8.244740 6.768522 6.539467 6.571778 6.834384 25 C 7.283674 5.577561 5.289787 5.211593 5.526859 26 C 3.187782 2.501880 1.520215 2.534914 3.003669 27 C 3.530550 3.554584 2.528351 3.632797 3.691469 28 C 4.168900 4.687579 3.803897 4.786316 4.704178 29 C 4.503653 5.044316 4.345677 5.136569 5.145629 30 C 4.233943 4.364589 3.844057 4.426538 4.674100 31 C 3.585358 3.091977 2.557174 3.118694 3.630325 32 H 3.128483 4.447563 5.156849 6.582591 7.538692 33 H 1.080761 2.852962 3.508397 4.808388 5.814938 34 H 4.295582 2.645907 1.921543 2.493254 3.074595 35 H 4.885650 2.750794 2.170792 1.093455 2.159325 36 H 8.073347 5.684225 5.842372 4.953421 5.699918 37 H 8.504913 6.461472 6.755476 6.299473 7.055880 38 H 9.958002 8.250101 8.488252 8.260481 8.862092 39 H 8.495985 7.238724 6.887859 7.048133 7.168487 40 H 6.745911 5.109811 4.582082 4.582228 4.738115 41 H 3.809751 3.794614 2.720035 3.876127 3.841095 42 H 5.328240 6.089080 5.429933 6.190919 6.118173 43 H 4.911583 5.047595 4.693957 5.099723 5.387770 44 H 2.743726 1.090947 2.192590 2.822939 4.235050 45 H 3.313024 1.091353 2.182444 2.746391 4.181838 46 H 5.960951 4.205224 2.766984 2.164609 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720223 10.217201 6.712438 27 C 4.871201 7.219547 6.525794 10.442676 7.322248 28 C 6.131966 8.520191 7.885138 11.776856 8.707320 29 C 6.577225 8.976025 8.528786 12.829389 9.503759 30 C 5.863393 8.196858 7.934523 12.654990 9.048682 31 C 4.511671 6.824618 6.573915 11.416456 7.715001 32 H 6.717541 7.858951 6.955225 8.688501 7.010998 33 H 5.681831 7.573867 7.147670 11.152964 7.986314 34 H 2.438422 4.158145 3.134368 7.031787 3.726185 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892628 7.118910 6.249188 9.674089 6.856977 42 H 7.645509 10.047787 9.609154 13.845682 10.576904 43 H 6.507029 8.756781 8.636389 13.551733 9.826342 44 H 3.372605 5.092187 4.961947 9.806324 6.069315 45 H 2.548815 3.861791 3.477729 8.049282 4.410261 46 H 2.756493 4.803651 4.175090 8.525130 5.056956 47 H 2.704896 4.535583 4.423420 9.433460 5.598577 48 H 3.435119 5.728401 5.400115 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961577 7.862371 6.660556 27 C 8.639128 9.535584 9.288868 8.078746 7.007692 28 C 10.025491 10.920459 10.649295 9.418998 8.374427 29 C 10.786257 11.782318 11.638438 10.462432 9.334672 30 C 10.268264 11.367146 11.386863 10.303464 9.083360 31 C 8.911378 10.036434 10.117917 9.085112 7.830567 32 H 7.761369 8.185104 7.909241 7.165151 6.686134 33 H 8.994873 9.944492 9.993448 9.095082 8.052663 34 H 5.046310 5.933754 5.780066 4.672029 3.486326 35 H 6.797126 8.063769 8.385359 7.525354 6.151709 36 H 2.940127 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190143 8.970351 8.591792 7.330641 6.363148 42 H 11.865145 12.848920 12.675953 11.480411 10.375947 43 H 10.999973 12.151715 12.254726 11.216856 9.963313 44 H 7.014838 8.169444 8.490483 7.730035 6.501693 45 H 5.329024 6.429456 6.741464 6.042623 4.859324 46 H 6.421435 7.399892 7.262384 6.094714 4.867643 47 H 6.813360 7.961427 8.092919 7.109054 5.797984 48 H 7.821821 8.914319 8.894385 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541937 5.454307 6.250346 7.045549 7.114187 33 H 3.003857 3.439679 3.809129 3.825684 3.427350 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045834 5.007393 5.058871 4.098646 36 H 7.272080 8.294960 9.591129 10.017107 9.193432 37 H 8.274162 9.081170 10.453929 11.100053 10.457231 38 H 9.982897 10.554103 11.939670 12.772529 12.313096 39 H 8.090882 8.121501 9.406838 10.543291 10.526770 40 H 5.850889 6.085931 7.431121 8.438509 8.276090 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726526 3.959718 4.887276 4.937907 4.012272 45 H 3.452594 4.467019 5.684715 6.104645 5.407502 46 H 3.330277 3.687992 4.792462 5.498561 5.264546 47 H 4.011964 4.752240 5.686140 6.010542 5.442429 48 H 2.666319 3.208608 3.972333 4.292072 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413232 0.000000 33 H 2.985644 4.160225 0.000000 34 H 4.430154 4.904141 4.871756 0.000000 35 H 2.818477 7.099681 4.746433 3.496035 0.000000 36 H 7.823068 8.658670 8.503203 5.196762 5.216680 37 H 9.077262 8.223361 9.177910 5.574806 6.812899 38 H 10.968043 8.931051 10.784749 6.955772 8.937265 39 H 9.386361 7.220411 9.367233 4.969293 8.062794 40 H 7.080900 6.347606 7.469309 2.716929 5.603335 41 H 3.370826 5.078905 4.003724 3.170886 4.529642 42 H 3.392104 7.810229 4.588061 6.932725 6.068789 43 H 2.137154 7.923283 3.976948 6.554194 4.568838 44 H 2.783442 5.160957 2.709676 3.634154 2.581680 45 H 4.090470 4.596334 3.803752 2.544773 3.047858 46 H 4.263414 7.280263 6.127749 2.638608 3.063296 47 H 4.439472 8.510893 6.752212 3.891699 2.521596 48 H 3.086872 7.768246 5.615349 3.736402 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326248 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743703 10.009853 7.271400 5.399488 42 H 11.085383 12.184612 13.843440 11.519451 9.460385 43 H 9.704467 11.105262 13.066678 11.492363 9.196630 44 H 5.979370 7.016389 8.971320 8.255881 6.075095 45 H 4.761629 5.419005 7.242098 6.629232 4.570236 46 H 5.819868 6.867590 8.431896 6.314250 3.972004 47 H 5.435426 7.015251 8.902937 7.514369 5.115275 48 H 6.733473 8.114482 9.912038 8.024180 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446828 5.933756 4.492458 0.000000 45 H 4.541890 7.159915 6.058748 1.774487 0.000000 46 H 3.526081 6.463849 6.099971 4.760917 4.392316 47 H 4.919928 6.935399 6.024054 4.927450 4.838889 48 H 3.562834 5.198340 4.597858 4.426217 4.740095 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334361 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3698900349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3155131050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000006 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2415. 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 3.55D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000232 -0.000003208 -0.000002186 2 9 -0.000000520 -0.000001448 -0.000000914 3 9 0.000002494 0.000003098 0.000001551 4 8 0.000000613 0.000000913 0.000000435 5 7 -0.000001938 0.000000694 0.000000986 6 7 -0.000002563 0.000001455 0.000001564 7 7 -0.000002802 0.000002361 0.000002188 8 7 0.000000465 -0.000001085 -0.000000661 9 7 -0.000000292 0.000001648 0.000001217 10 6 -0.000002841 0.000002411 0.000002481 11 6 -0.000002591 0.000001356 0.000001744 12 6 -0.000001420 -0.000000272 0.000000103 13 6 0.000000305 -0.000000059 -0.000000144 14 6 0.000000902 -0.000001327 -0.000001137 15 6 0.000002534 -0.000001035 -0.000001373 16 6 0.000000220 -0.000001696 -0.000001364 17 6 -0.000000445 -0.000002858 -0.000001848 18 6 -0.000000146 -0.000001615 -0.000001105 19 6 0.000000105 0.000000912 0.000001126 20 6 -0.000000210 -0.000000908 -0.000000594 21 6 -0.000001010 -0.000001345 -0.000000870 22 6 -0.000001314 -0.000000630 -0.000000180 23 6 -0.000000342 0.000000479 0.000000317 24 6 0.000000653 0.000000938 0.000000181 25 6 0.000000477 0.000000303 -0.000000004 26 6 0.000000638 0.000000392 0.000000110 27 6 0.000001380 0.000001547 0.000000713 28 6 0.000001758 0.000002003 0.000000802 29 6 0.000001448 0.000001216 0.000000562 30 6 0.000000765 0.000000026 -0.000000146 31 6 0.000000657 -0.000000493 -0.000000569 32 1 -0.000003140 0.000003140 0.000003001 33 1 -0.000002197 0.000000921 0.000001247 34 1 0.000000519 0.000000478 0.000000202 35 1 0.000000463 -0.000002042 -0.000001529 36 1 -0.000000922 -0.000003512 -0.000002265 37 1 -0.000001634 -0.000002305 -0.000001194 38 1 -0.000001658 -0.000001152 -0.000000310 39 1 0.000001326 0.000001789 0.000000983 40 1 0.000001316 0.000000641 0.000000140 41 1 0.000001709 0.000002108 0.000001079 42 1 0.000001776 0.000001568 0.000000694 43 1 0.000000455 -0.000000572 -0.000000498 44 1 -0.000001898 -0.000001092 -0.000000155 45 1 -0.000001752 -0.000000685 -0.000000052 46 1 0.000002978 -0.000000337 -0.000000957 47 1 0.000002990 -0.000001906 -0.000002088 48 1 0.000002919 -0.000000814 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003512 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000058 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= 2.32D-11 DEPred=-1.57D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.40626251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018566D-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 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D3 0.00793 -0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 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D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000024 0.000004 NO Predicted change in Energy=-1.091760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996080 7.974803 6.693975 2 9 0 -2.038124 10.787587 2.824718 3 9 0 2.440944 9.512465 0.035165 4 8 0 1.047970 8.396770 4.481100 5 7 0 1.087947 11.138991 5.108302 6 7 0 2.083373 10.848642 5.971055 7 7 0 2.747596 12.428244 4.491586 8 7 0 -0.526355 7.362084 6.472251 9 7 0 3.815185 4.285600 11.925234 10 6 0 3.051660 11.648985 5.561506 11 6 0 1.503429 12.072362 4.231492 12 6 0 -0.148073 10.400035 5.135559 13 6 0 -0.088704 9.166191 4.191895 14 6 0 -1.387569 8.313193 4.362780 15 6 0 -1.368397 7.090116 3.438883 16 6 0 -1.515881 7.867165 5.790909 17 6 0 -2.201036 7.295018 8.054207 18 6 0 -0.886083 7.039122 7.760473 19 6 0 3.019293 4.756710 11.220323 20 6 0 0.115067 6.461038 8.663563 21 6 0 -0.087282 6.431113 10.051188 22 6 0 0.859975 5.870673 10.893298 23 6 0 2.038724 5.334181 10.354924 24 6 0 2.256666 5.367991 8.970773 25 6 0 1.300296 5.927596 8.137035 26 6 0 0.048406 9.649376 2.757047 27 6 0 1.189590 9.340264 2.017447 28 6 0 1.330597 9.824673 0.724674 29 6 0 0.366470 10.621251 0.122431 30 6 0 -0.777356 10.936646 0.850036 31 6 0 -0.915587 10.450051 2.140771 32 1 0 4.011468 11.675348 6.058930 33 1 0 0.873562 12.455482 3.441219 34 1 0 0.878920 7.970452 5.343519 35 1 0 -2.246649 8.942982 4.115821 36 1 0 -2.738714 7.101033 8.971626 37 1 0 -0.983921 6.867219 10.480751 38 1 0 0.701014 5.852547 11.966632 39 1 0 3.171256 4.953713 8.558872 40 1 0 1.460922 5.950246 7.064517 41 1 0 1.965242 8.729726 2.462908 42 1 0 0.512650 10.983702 -0.889365 43 1 0 -1.563613 11.555346 0.430270 44 1 0 -0.969562 11.061130 4.855784 45 1 0 -0.295158 10.072930 6.166297 46 1 0 -0.483386 6.483232 3.642204 47 1 0 -2.259508 6.476101 3.593541 48 1 0 -1.340539 7.402888 2.391829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240706 4.790771 0.000000 5 N 5.404232 3.887231 5.496627 2.813318 0.000000 6 N 5.880680 5.185547 6.094917 3.050197 1.348895 7 N 7.594305 5.326663 5.334369 4.375114 2.190194 8 N 2.554237 5.227237 7.407096 2.741123 4.327974 9 N 9.347172 12.623647 13.060720 8.942837 10.043773 10 C 7.166398 5.842767 5.956353 3.969755 2.078860 11 C 6.565013 4.021475 5.004114 3.712105 1.346330 12 C 4.052352 3.010395 5.788334 2.423202 1.440328 13 C 4.016547 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439843 3.830029 15 C 3.745350 3.807495 5.653684 2.938093 5.021352 16 C 1.737269 4.195223 7.175797 2.927356 4.236829 17 C 1.715935 6.290638 9.527333 4.953483 5.854220 18 C 2.542637 6.303956 8.767378 4.042036 5.266852 19 C 8.187103 11.508047 12.167968 7.909063 9.045464 20 C 3.981205 7.579404 9.442995 4.702166 5.955638 21 C 4.702655 8.660631 10.779952 6.014856 6.926572 22 C 6.077075 9.883168 11.561192 6.894403 7.827728 23 C 6.762002 10.152060 11.140793 6.697974 7.882058 24 C 6.290518 9.251553 9.851685 5.549019 7.041948 25 C 4.973160 7.936326 8.932673 4.418863 6.031331 26 C 5.250952 2.377754 3.626516 2.353828 2.971195 27 C 6.422945 3.628301 2.350528 2.641935 3.577588 28 C 7.600967 4.084809 1.343788 4.028588 4.582849 29 C 7.841914 3.621063 2.353818 4.940723 5.064335 30 C 6.917144 2.347579 3.612444 4.792433 4.653293 31 C 5.584530 1.357131 4.071725 3.680850 3.646234 32 H 7.950034 6.917067 6.590170 4.692648 3.120632 33 H 6.755075 3.411725 4.766470 4.193437 2.135012 34 H 4.103581 4.773862 5.744244 0.976776 3.184126 35 H 2.854102 2.261193 6.240960 3.359508 4.114245 36 H 2.453039 7.201804 10.606799 6.015208 6.773013 37 H 4.428904 8.665764 11.306515 6.516434 7.169650 38 H 6.780367 10.743933 12.600883 7.913699 8.667923 39 H 7.116239 9.698054 9.693768 5.743798 7.382701 40 H 4.909277 7.322506 7.941135 3.581906 5.557784 41 H 6.564035 4.515821 2.594784 2.241729 3.684063 42 H 8.880974 4.509914 2.595691 5.985038 6.027196 43 H 7.355695 2.558905 4.512864 5.762481 5.393339 44 H 4.124455 2.311251 6.104775 3.362981 2.074409 45 H 3.460572 3.835989 6.737295 2.730090 2.041768 46 H 4.225130 4.648975 5.544248 2.590449 5.127829 47 H 3.521553 4.385089 6.631424 3.926339 5.936540 48 H 4.645037 3.482844 4.929887 3.325332 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383830 6.348840 0.000000 9 N 9.029117 11.077072 7.618973 0.000000 10 C 1.321310 1.358097 5.657665 9.762144 0.000000 11 C 2.204519 1.319944 5.597120 11.188010 2.084516 12 C 2.424593 3.593499 3.340508 9.959589 3.461156 13 C 3.273220 4.333060 2.940470 9.943091 4.231074 14 C 4.589389 5.835224 2.469041 10.024015 5.680776 15 C 5.696764 6.822404 3.159798 10.332134 6.695201 16 C 4.677209 6.377220 1.303263 8.881319 5.934411 17 C 5.943393 7.970649 2.304699 7.761209 7.263705 18 C 5.150934 7.275430 1.375945 6.857772 6.449195 19 C 8.095826 10.207946 6.473314 1.162879 8.917775 20 C 5.511343 7.742296 2.454619 5.390910 6.720204 21 C 6.393262 8.655131 3.724015 4.831617 7.565474 22 C 7.106712 9.356643 4.867430 3.508649 8.162131 23 C 7.044827 9.230762 5.076138 2.592530 7.992474 24 C 6.250270 8.375638 4.238423 3.511324 7.190689 25 C 5.433357 7.592259 2.857607 4.834384 6.514209 26 C 3.988630 4.244568 4.400545 11.270065 4.569788 27 C 4.324935 4.252572 5.167489 11.428369 4.621456 28 C 5.398120 4.793339 6.522826 12.739979 5.448405 29 C 6.099660 5.293817 7.193018 13.832580 6.152237 30 C 5.866545 5.283090 6.667069 13.710867 6.112834 31 C 4.880953 4.781055 5.333738 12.494654 5.373818 32 H 2.099694 2.149602 6.274307 9.437184 1.081367 33 H 3.231972 2.148492 6.090125 12.139960 3.144863 34 H 3.182528 4.908121 1.902353 8.094366 4.277841 35 H 5.081587 6.101700 3.318345 10.928128 6.122462 36 H 6.804448 8.862818 3.348067 7.720367 8.114260 37 H 6.752583 8.984393 4.064767 5.637616 7.959282 38 H 7.925832 10.163887 5.828667 3.486416 8.952646 39 H 6.529202 8.520030 4.881247 3.491907 7.336564 40 H 5.057409 7.088016 2.508653 5.651564 6.104516 41 H 4.100105 4.290298 4.914604 10.616411 4.393597 42 H 7.039230 6.003026 8.269766 14.831900 6.964403 43 H 6.670849 5.986883 7.427306 14.625829 6.902109 44 H 3.257206 3.977299 4.061076 10.898566 4.124785 45 H 2.509433 4.196488 2.737836 9.140759 3.748455 46 H 5.573922 6.819375 2.963679 9.587278 6.547158 47 H 6.605475 7.829789 3.475018 10.541219 7.670732 48 H 6.033842 6.809996 4.161058 11.277624 6.882413 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805031 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952256 2.506223 1.501652 2.481448 17 C 7.152568 4.730147 4.783376 3.914721 4.694304 18 C 6.595224 4.327882 4.230246 3.663204 4.348720 19 C 10.230366 8.882774 8.860134 8.893532 9.232953 20 C 7.284076 5.294502 5.230219 4.917837 5.467511 21 C 8.259717 6.318184 6.466218 6.131147 6.767431 22 C 9.124398 7.394784 7.527897 7.325642 7.875341 23 C 9.120639 7.595178 7.562617 7.517964 7.907174 24 C 8.244801 6.768538 6.539477 6.571778 6.834369 25 C 7.283727 5.577575 5.289796 5.211592 5.526844 26 C 3.187779 2.501882 1.520215 2.534914 3.003672 27 C 3.530559 3.554586 2.528351 3.632796 3.691468 28 C 4.168902 4.687581 3.803897 4.786315 4.704179 29 C 4.503640 5.044318 4.345678 5.136569 5.145632 30 C 4.233920 4.364592 3.844057 4.426538 4.674105 31 C 3.585337 3.091979 2.557175 3.118694 3.630330 32 H 3.128483 4.447563 5.156849 6.582599 7.538696 33 H 1.080761 2.852961 3.508405 4.808384 5.814941 34 H 4.295612 2.645910 1.921543 2.493250 3.074584 35 H 4.885641 2.750799 2.170792 1.093454 2.159325 36 H 8.073337 5.684210 5.842367 4.953421 5.699924 37 H 8.504920 6.461463 6.755471 6.299471 7.055877 38 H 9.958030 8.250100 8.488252 8.260480 8.862084 39 H 8.496060 7.238746 6.887873 7.048133 7.168469 40 H 6.745972 5.109830 4.582096 4.582227 4.738098 41 H 3.809774 3.794615 2.720035 3.876126 3.841093 42 H 5.328226 6.089083 5.429933 6.190919 6.118176 43 H 4.911552 5.047598 4.693958 5.099724 5.387777 44 H 2.743724 1.090947 2.192590 2.822931 4.235047 45 H 3.313022 1.091353 2.182444 2.746399 4.181842 46 H 5.960963 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234729 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590170 2.535975 1.466988 4.228036 0.000000 21 C 4.717321 3.033516 2.501027 3.717702 1.402621 22 C 5.972022 4.411234 3.772080 2.451635 2.423869 23 C 6.315177 5.207086 4.265266 1.429652 2.798386 24 C 5.530779 4.942128 3.759571 2.452701 2.423958 25 C 4.146937 3.759791 2.481440 3.719219 1.402341 26 C 3.850661 6.217949 5.720224 10.217211 6.712441 27 C 4.871202 7.219546 6.525796 10.442687 7.322253 28 C 6.131967 8.520190 7.885140 11.776867 8.707325 29 C 6.577224 8.976022 8.528787 12.829400 9.503762 30 C 5.863392 8.196854 7.934523 12.655000 9.048685 31 C 4.511670 6.824612 6.573915 11.416465 7.715004 32 H 6.717565 7.858984 6.955274 8.688611 7.011069 33 H 5.681825 7.573850 7.147675 11.153014 7.986335 34 H 2.438422 4.158145 3.134370 7.031796 3.726190 35 H 2.120690 4.269514 4.331202 9.784119 5.693831 36 H 3.492740 1.080919 2.214264 6.611138 2.940844 37 H 4.824675 2.748180 2.727459 4.585514 2.162159 38 H 6.863881 5.080323 4.649582 2.670628 3.409379 39 H 6.174065 5.882000 4.631239 2.673056 3.409293 40 H 3.762714 4.024653 2.679261 4.596061 2.151553 41 H 4.892629 7.118910 6.249191 9.674100 6.856983 42 H 7.645509 10.047784 9.609155 13.845694 10.576908 43 H 6.507028 8.756775 8.636388 13.551743 9.826345 44 H 3.372586 5.092154 4.961928 9.806326 6.069304 45 H 2.548819 3.861783 3.477726 8.049284 4.410259 46 H 2.756493 4.803654 4.175083 8.525112 5.056944 47 H 2.704896 4.535591 4.423416 9.433443 5.598567 48 H 3.435119 5.728404 5.400111 10.195720 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428897 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007542 8.961585 7.862382 6.660566 27 C 8.639129 9.535588 9.288877 8.078758 7.007703 28 C 10.025493 10.920463 10.649304 9.419011 8.374439 29 C 10.786258 11.782322 11.638447 10.462444 9.334682 30 C 10.268264 11.367148 11.386871 10.303474 9.083368 31 C 8.911378 10.036436 10.117924 9.085122 7.830576 32 H 7.761436 8.185186 7.909342 7.165258 6.686226 33 H 8.994884 9.944515 9.993490 9.095135 8.052706 34 H 5.046311 5.933757 5.780073 4.672040 3.486337 35 H 6.797127 8.063771 8.385361 7.525355 6.151710 36 H 2.940126 4.261124 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876930 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190145 8.970356 8.591801 7.330655 6.363160 42 H 11.865146 12.848924 12.675962 11.480423 10.375957 43 H 10.999972 12.151718 12.254733 11.216866 9.963321 44 H 7.014820 8.169432 8.490481 7.730040 6.501694 45 H 5.329017 6.429451 6.741465 6.042627 4.859329 46 H 6.421425 7.399880 7.262367 6.094694 4.867624 47 H 6.813354 7.961418 8.092903 7.109033 5.797965 48 H 7.821815 8.914310 8.894372 7.769375 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541917 5.454282 6.250308 7.045505 7.114147 33 H 3.003865 3.439707 3.809154 3.825690 3.427335 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098643 36 H 7.272075 8.294958 9.591127 10.017102 9.193426 37 H 8.274158 9.081167 10.453925 11.100049 10.457226 38 H 9.982898 10.554105 11.939672 12.772531 12.313097 39 H 8.090897 8.121518 9.406856 10.543308 10.526784 40 H 5.850903 6.085947 7.431136 8.438523 8.276101 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726537 3.959731 4.887292 4.937925 4.012289 45 H 3.452595 4.467015 5.684713 6.104647 5.407509 46 H 3.330282 3.687996 4.792467 5.498569 5.264554 47 H 4.011966 4.752239 5.686140 6.010544 5.442432 48 H 2.666320 3.208604 3.972331 4.292075 3.896377 31 32 33 34 35 31 C 0.000000 32 H 6.413204 0.000000 33 H 2.985628 4.160224 0.000000 34 H 4.430154 4.904174 4.871783 0.000000 35 H 2.818476 7.099685 4.746416 3.496033 0.000000 36 H 7.823061 8.658702 8.503179 5.196761 5.216679 37 H 9.077258 8.223413 9.177904 5.574805 6.812900 38 H 10.968044 8.931129 10.784766 6.955774 8.937267 39 H 9.386375 7.220530 9.367300 4.969307 8.062796 40 H 7.080912 6.347699 7.469362 2.716945 5.603335 41 H 3.370825 5.078888 4.003763 3.170886 4.529638 42 H 3.392104 7.810178 4.588066 6.932725 6.068785 43 H 2.137154 7.923240 3.976919 6.554194 4.568836 44 H 2.783455 5.160957 2.709671 3.634152 2.581675 45 H 4.090477 4.596335 3.803749 2.544766 3.047877 46 H 4.263421 7.280271 6.127763 2.638594 3.063296 47 H 4.439476 8.510902 6.752209 3.891689 2.521596 48 H 3.086879 7.768238 5.615352 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301516 4.961918 4.303816 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743701 10.009855 7.271418 5.399505 42 H 11.085379 12.184608 13.843442 11.519467 9.460398 43 H 9.704458 11.105257 13.066679 11.492376 9.196640 44 H 5.979332 7.016362 8.971305 8.255894 6.075104 45 H 4.761618 5.418993 7.242091 6.629240 4.570245 46 H 5.819873 6.867583 8.431884 6.314227 3.971981 47 H 5.435436 7.015251 8.902930 7.514344 5.115251 48 H 6.733479 8.114479 9.912031 8.024162 5.638472 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446839 5.933774 4.492474 0.000000 45 H 4.541882 7.159917 6.058757 1.774487 0.000000 46 H 3.526082 6.463856 6.099980 4.760913 4.392312 47 H 4.919925 6.935400 6.024059 4.927444 4.838896 48 H 3.562827 5.198343 4.597867 4.426221 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334365 0.0738683 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3690720454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3146951201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000017 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3369. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2793 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3369. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000349 -0.000003246 -0.000002237 2 9 -0.000000211 -0.000001623 -0.000000987 3 9 0.000002530 0.000003072 0.000001525 4 8 0.000000834 0.000000736 0.000000494 5 7 -0.000002232 0.000000721 0.000001097 6 7 -0.000002215 0.000001542 0.000001679 7 7 -0.000002828 0.000002314 0.000002534 8 7 0.000000314 -0.000000920 -0.000000959 9 7 -0.000000274 0.000001668 0.000001209 10 6 -0.000002884 0.000002330 0.000002357 11 6 -0.000002283 0.000001379 0.000001379 12 6 -0.000001486 -0.000000483 0.000000071 13 6 0.000000086 -0.000000080 -0.000000059 14 6 0.000000795 -0.000001174 -0.000001136 15 6 0.000002606 -0.000001080 -0.000001371 16 6 0.000000603 -0.000001751 -0.000001258 17 6 -0.000000659 -0.000002820 -0.000001848 18 6 -0.000000026 -0.000001551 -0.000001186 19 6 -0.000000609 0.000001305 0.000000534 20 6 -0.000000101 -0.000000956 -0.000000581 21 6 -0.000000976 -0.000001466 -0.000000593 22 6 -0.000000697 -0.000000907 -0.000000350 23 6 -0.000000133 0.000000382 0.000000342 24 6 0.000000577 0.000000911 0.000000853 25 6 0.000000800 0.000000188 0.000000083 26 6 0.000000746 0.000000296 0.000000075 27 6 0.000001489 0.000001508 0.000000703 28 6 0.000001875 0.000001871 0.000001071 29 6 0.000001509 0.000001224 0.000000383 30 6 0.000000671 0.000000075 -0.000000171 31 6 0.000000065 -0.000000254 -0.000000063 32 1 -0.000003242 0.000003139 0.000002988 33 1 -0.000002299 0.000000972 0.000001139 34 1 0.000000599 0.000000558 0.000000169 35 1 0.000000429 -0.000001962 -0.000001553 36 1 -0.000000946 -0.000003545 -0.000002202 37 1 -0.000001704 -0.000002282 -0.000001188 38 1 -0.000001712 -0.000001118 -0.000000436 39 1 0.000001140 0.000001891 0.000000988 40 1 0.000001266 0.000000657 0.000000123 41 1 0.000001664 0.000002148 0.000001042 42 1 0.000001786 0.000001600 0.000000613 43 1 0.000000424 -0.000000548 -0.000000513 44 1 -0.000001908 -0.000000964 -0.000000352 45 1 -0.000001855 -0.000000779 -0.000000042 46 1 0.000002917 -0.000000308 -0.000000982 47 1 0.000002985 -0.000001875 -0.000002073 48 1 0.000002918 -0.000000795 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000076 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= -4.91D-11 DEPred=-1.09D-11 R= 4.50D+00 Trust test= 4.50D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.61852180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-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 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.637775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974782 6.693968 2 9 0 -2.038127 10.787589 2.824719 3 9 0 2.440937 9.512462 0.035163 4 8 0 1.047963 8.396767 4.481097 5 7 0 1.087952 11.138979 5.108311 6 7 0 2.083363 10.848623 5.971079 7 7 0 2.747627 12.428206 4.491608 8 7 0 -0.526358 7.362090 6.472249 9 7 0 3.815203 4.285638 11.925232 10 6 0 3.051667 11.648950 5.561538 11 6 0 1.503459 12.072338 4.231499 12 6 0 -0.148076 10.400036 5.135556 13 6 0 -0.088709 9.166191 4.191893 14 6 0 -1.387577 8.313197 4.362778 15 6 0 -1.368411 7.090123 3.438877 16 6 0 -1.515887 7.867164 5.790906 17 6 0 -2.201043 7.295000 8.054199 18 6 0 -0.886086 7.039120 7.760469 19 6 0 3.019307 4.756741 11.220321 20 6 0 0.115068 6.461042 8.663559 21 6 0 -0.087286 6.431107 10.051184 22 6 0 0.859976 5.870676 10.893294 23 6 0 2.038733 5.334203 10.354922 24 6 0 2.256680 5.368022 8.970771 25 6 0 1.300306 5.927619 8.137033 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189585 9.340262 2.017445 28 6 0 1.330591 9.824672 0.724672 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777359 10.936650 0.850036 31 6 0 -0.915590 10.450054 2.140772 32 1 0 4.011468 11.675304 6.058974 33 1 0 0.873607 12.455461 3.441216 34 1 0 0.878915 7.970454 5.343519 35 1 0 -2.246656 8.942990 4.115823 36 1 0 -2.738722 7.101006 8.971615 37 1 0 -0.983932 6.867199 10.480745 38 1 0 0.701012 5.852543 11.966627 39 1 0 3.171277 4.953758 8.558871 40 1 0 1.460936 5.950276 7.064516 41 1 0 1.965235 8.729722 2.462904 42 1 0 0.512646 10.983704 -0.889365 43 1 0 -1.563616 11.555351 0.430271 44 1 0 -0.969555 11.061139 4.855770 45 1 0 -0.295176 10.072933 6.166292 46 1 0 -0.483402 6.483235 3.642193 47 1 0 -2.259524 6.476110 3.593536 48 1 0 -1.340556 7.402898 2.391824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878592 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240704 4.790771 0.000000 5 N 5.404243 3.887241 5.496632 2.813312 0.000000 6 N 5.880677 5.185556 6.094940 3.050196 1.348895 7 N 7.594317 5.326686 5.334372 4.375096 2.190194 8 N 2.554237 5.227232 7.407092 2.741118 4.327957 9 N 9.347172 12.623636 13.060707 8.942827 10.043734 10 C 7.166398 5.842783 5.956374 3.969745 2.078860 11 C 6.565032 4.021497 5.004106 3.712088 1.346330 12 C 4.052368 3.010391 5.788332 2.423203 1.440328 13 C 4.016553 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439844 3.830027 15 C 3.745340 3.807488 5.653683 2.938095 5.021351 16 C 1.737269 4.195221 7.175796 2.927355 4.236825 17 C 1.715935 6.290642 9.527332 4.953483 5.854222 18 C 2.542637 6.303955 8.767375 4.042033 5.266841 19 C 8.187103 11.508036 12.167957 7.909054 9.045427 20 C 3.981206 7.579400 9.442990 4.702160 5.955617 21 C 4.702656 8.660630 10.779951 6.014855 6.926560 22 C 6.077076 9.883164 11.561188 6.894400 7.827708 23 C 6.762003 10.152052 11.140783 6.697966 7.882026 24 C 6.290518 9.251542 9.851672 5.549006 7.041908 25 C 4.973161 7.936317 8.932662 4.418850 6.031295 26 C 5.250957 2.377753 3.626516 2.353828 2.971200 27 C 6.422949 3.628301 2.350528 2.641935 3.577592 28 C 7.600970 4.084810 1.343788 4.028588 4.582856 29 C 7.841918 3.621063 2.353818 4.940723 5.064345 30 C 6.917150 2.347579 3.612445 4.792432 4.653303 31 C 5.584536 1.357130 4.071725 3.680849 3.646244 32 H 7.950028 6.917083 6.590201 4.692639 3.120632 33 H 6.755104 3.411753 4.766442 4.193418 2.135012 34 H 4.103583 4.773860 5.744245 0.976776 3.184112 35 H 2.854104 2.261190 6.240963 3.359509 4.114245 36 H 2.453039 7.201810 10.606799 6.015209 6.773019 37 H 4.428905 8.665767 11.306518 6.516438 7.169648 38 H 6.780368 10.743931 12.600881 7.913698 8.667908 39 H 7.116239 9.698040 9.693750 5.743781 7.382653 40 H 4.909277 7.322494 7.941120 3.581887 5.557741 41 H 6.564036 4.515820 2.594784 2.241729 3.684063 42 H 8.880978 4.509914 2.595691 5.985037 6.027206 43 H 7.355702 2.558906 4.512865 5.762481 5.393351 44 H 4.124489 2.311243 6.104761 3.362980 2.074409 45 H 3.460580 3.835977 6.737298 2.730099 2.041769 46 H 4.225120 4.648968 5.544244 2.590452 5.127826 47 H 3.521537 4.385082 6.631424 3.926341 5.936538 48 H 4.645028 3.482835 4.929889 3.325336 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383802 6.348814 0.000000 9 N 9.029063 11.076998 7.618973 0.000000 10 C 1.321310 1.358097 5.657634 9.762067 0.000000 11 C 2.204519 1.319944 5.597101 11.187957 2.084516 12 C 2.424593 3.593499 3.340503 9.959576 3.461156 13 C 3.273222 4.333056 2.940466 9.943081 4.231073 14 C 4.589384 5.835221 2.469042 10.024014 5.680771 15 C 5.696763 6.822400 3.159804 10.332145 6.695198 16 C 4.677195 6.377211 1.303263 8.881318 5.934396 17 C 5.943379 7.970645 2.304699 7.761209 7.263690 18 C 5.150908 7.275408 1.375945 6.857772 6.449165 19 C 8.095774 10.207877 6.473313 1.162879 8.917703 20 C 5.511306 7.742259 2.454619 5.390909 6.720159 21 C 6.393232 8.655102 3.724016 4.831616 7.565437 22 C 7.106675 9.356602 4.867431 3.508648 8.162082 23 C 7.044778 9.230702 5.076137 2.592529 7.992409 24 C 6.250214 8.375567 4.238423 3.511323 7.190615 25 C 5.433306 7.592199 2.857607 4.834383 6.514144 26 C 3.988643 4.244575 4.400541 11.270054 4.569800 27 C 4.324952 4.252573 5.167484 11.428357 4.621470 28 C 5.398141 4.793348 6.522822 12.739966 5.448427 29 C 6.099682 5.293838 7.193015 13.832567 6.152264 30 C 5.866563 5.283116 6.667065 13.710855 6.112860 31 C 4.880967 4.781075 5.333734 12.494643 5.373837 32 H 2.099694 2.149602 6.274271 9.437091 1.081367 33 H 3.231973 2.148492 6.090114 12.139915 3.144864 34 H 3.182512 4.908094 1.902349 8.094356 4.277816 35 H 5.081582 6.101705 3.318344 10.928126 6.122461 36 H 6.804436 8.862818 3.348067 7.720368 8.114249 37 H 6.752564 8.984380 4.064768 5.637615 7.959259 38 H 7.925800 10.163852 5.828668 3.486415 8.952602 39 H 6.529139 8.519946 4.881246 3.491906 7.336478 40 H 5.057353 7.087947 2.508652 5.651562 6.104445 41 H 4.100120 4.290286 4.914600 10.616399 4.393604 42 H 7.039254 6.003049 8.269763 14.831887 6.964433 43 H 6.670867 5.986915 7.427303 14.625818 6.902136 44 H 3.257205 3.977301 4.061082 10.898560 4.124785 45 H 2.509432 4.196489 2.737832 9.140755 3.748455 46 H 5.573921 6.819364 2.963688 9.587292 6.547152 47 H 6.605471 7.829785 3.475027 10.541235 7.670727 48 H 6.033847 6.809996 4.161064 11.277634 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952258 2.506222 1.501652 2.481447 17 C 7.152574 4.730158 4.783379 3.914721 4.694300 18 C 6.595213 4.327884 4.230245 3.663205 4.348723 19 C 10.230317 8.882762 8.860125 8.893531 9.232963 20 C 7.284052 5.294499 5.230215 4.917838 5.467518 21 C 8.259702 6.318187 6.466218 6.131148 6.767436 22 C 9.124373 7.394783 7.527895 7.325643 7.875347 23 C 9.120597 7.595168 7.562610 7.517965 7.907184 24 C 8.244750 6.768522 6.539466 6.571778 6.834382 25 C 7.283683 5.577561 5.289787 5.211593 5.526856 26 C 3.187781 2.501880 1.520215 2.534913 3.003669 27 C 3.530551 3.554585 2.528351 3.632796 3.691468 28 C 4.168899 4.687579 3.803897 4.786315 4.704177 29 C 4.503649 5.044315 4.345677 5.136568 5.145628 30 C 4.233936 4.364588 3.844056 4.426537 4.674100 31 C 3.585352 3.091976 2.557173 3.118692 3.630325 32 H 3.128483 4.447562 5.156849 6.582593 7.538693 33 H 1.080761 2.852962 3.508399 4.808387 5.814938 34 H 4.295590 2.645908 1.921543 2.493253 3.074593 35 H 4.885648 2.750795 2.170792 1.093455 2.159325 36 H 8.073347 5.684224 5.842372 4.953421 5.699918 37 H 8.504919 6.461474 6.755476 6.299473 7.055879 38 H 9.958010 8.250102 8.488252 8.260481 8.862090 39 H 8.495996 7.238725 6.887859 7.048133 7.168484 40 H 6.745920 5.109811 4.582081 4.582227 4.738113 41 H 3.809757 3.794614 2.720035 3.876127 3.841094 42 H 5.328235 6.089080 5.429932 6.190918 6.118172 43 H 4.911574 5.047594 4.693957 5.099722 5.387771 44 H 2.743726 1.090947 2.192590 2.822936 4.235049 45 H 3.313024 1.091353 2.182444 2.746393 4.181839 46 H 5.960953 4.205223 2.766984 2.164610 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093167 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720223 10.217201 6.712437 27 C 4.871201 7.219546 6.525794 10.442676 7.322248 28 C 6.131965 8.520190 7.885137 11.776856 8.707320 29 C 6.577223 8.976024 8.528786 12.829389 9.503758 30 C 5.863392 8.196857 7.934522 12.654989 9.048681 31 C 4.511669 6.824616 6.573914 11.416455 7.715000 32 H 6.717547 7.858961 6.955237 8.688522 7.011014 33 H 5.681830 7.573865 7.147672 11.152972 7.986320 34 H 2.438422 4.158144 3.134367 7.031787 3.726184 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748181 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596059 2.151553 41 H 4.892628 7.118910 6.249188 9.674089 6.856978 42 H 7.645508 10.047785 9.609153 13.845682 10.576904 43 H 6.507027 8.756779 8.636387 13.551732 9.826341 44 H 3.372600 5.092182 4.961943 9.806323 6.069312 45 H 2.548817 3.861792 3.477729 8.049280 4.410261 46 H 2.756492 4.803649 4.175087 8.525125 5.056953 47 H 2.704896 4.535583 4.423419 9.433458 5.598575 48 H 3.435119 5.728401 5.400113 10.195730 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007539 8.961577 7.862371 6.660556 27 C 8.639128 9.535584 9.288868 8.078746 7.007692 28 C 10.025491 10.920460 10.649295 9.418998 8.374428 29 C 10.786257 11.782318 11.638438 10.462432 9.334672 30 C 10.268264 11.367145 11.386863 10.303463 9.083359 31 C 8.911377 10.036433 10.117916 9.085111 7.830566 32 H 7.761387 8.185124 7.909262 7.165170 6.686151 33 H 8.994878 9.944498 9.993456 9.095090 8.052670 34 H 5.046310 5.933753 5.780065 4.672028 3.486326 35 H 6.797127 8.063770 8.385360 7.525354 6.151710 36 H 2.940127 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190144 8.970352 8.591792 7.330642 6.363148 42 H 11.865145 12.848920 12.675953 11.480411 10.375947 43 H 10.999972 12.151715 12.254725 11.216855 9.963312 44 H 7.014835 8.169442 8.490481 7.730033 6.501691 45 H 5.329024 6.429455 6.741463 6.042621 4.859322 46 H 6.421432 7.399889 7.262380 6.094710 4.867639 47 H 6.813359 7.961426 8.092917 7.109052 5.797982 48 H 7.821820 8.914317 8.894382 7.769387 6.492922 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541931 5.454301 6.250337 7.045538 7.114176 33 H 3.003858 3.439685 3.809133 3.825683 3.427344 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759084 4.045833 5.007391 5.058869 4.098644 36 H 7.272079 8.294959 9.591128 10.017105 9.193430 37 H 8.274162 9.081171 10.453929 11.100053 10.457230 38 H 9.982897 10.554104 11.939671 12.772529 12.313096 39 H 8.090881 8.121501 9.406838 10.543291 10.526769 40 H 5.850888 6.085931 7.431121 8.438509 8.276089 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726528 3.959721 4.887278 4.937910 4.012274 45 H 3.452594 4.467018 5.684714 6.104644 5.407502 46 H 3.330278 3.687993 4.792463 5.498563 5.264547 47 H 4.011964 4.752239 5.686139 6.010541 5.442428 48 H 2.666319 3.208605 3.972331 4.292071 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413224 0.000000 33 H 2.985639 4.160225 0.000000 34 H 4.430153 4.904149 4.871763 0.000000 35 H 2.818476 7.099682 4.746429 3.496035 0.000000 36 H 7.823066 8.658680 8.503201 5.196761 5.216680 37 H 9.077262 8.223379 9.177913 5.574806 6.812901 38 H 10.968042 8.931072 10.784755 6.955772 8.937266 39 H 9.386360 7.220429 9.367242 4.969293 8.062794 40 H 7.080899 6.347620 7.469316 2.716928 5.603335 41 H 3.370826 5.078901 4.003733 3.170886 4.529641 42 H 3.392104 7.810216 4.588060 6.932725 6.068787 43 H 2.137154 7.923272 3.976939 6.554193 4.568836 44 H 2.783443 5.160957 2.709675 3.634154 2.581678 45 H 4.090470 4.596334 3.803752 2.544772 3.047863 46 H 4.263415 7.280265 6.127752 2.638605 3.063296 47 H 4.439472 8.510895 6.752210 3.891697 2.521596 48 H 3.086873 7.768243 5.615348 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480204 0.000000 41 H 8.194098 8.743704 10.009854 7.271400 5.399488 42 H 11.085381 12.184612 13.843440 11.519451 9.460385 43 H 9.704464 11.105261 13.066678 11.492362 9.196629 44 H 5.979364 7.016387 8.971318 8.255880 6.075093 45 H 4.761629 5.419006 7.242097 6.629230 4.570234 46 H 5.819867 6.867587 8.431892 6.314246 3.972000 47 H 5.435427 7.015250 8.902935 7.514367 5.115273 48 H 6.733474 8.114481 9.912036 8.024176 5.638486 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446830 5.933759 4.492459 0.000000 45 H 4.541888 7.159914 6.058748 1.774487 0.000000 46 H 3.526081 6.463850 6.099973 4.760915 4.392315 47 H 4.919927 6.935397 6.024053 4.927448 4.838891 48 H 3.562831 5.198339 4.597859 4.426217 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3699110817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3155341414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000013 -0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2389 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003233 -0.000002161 2 9 -0.000000386 -0.000001470 -0.000001068 3 9 0.000002505 0.000003108 0.000001539 4 8 0.000000667 0.000001001 0.000000321 5 7 -0.000002130 0.000000837 0.000001025 6 7 -0.000002430 0.000001266 0.000001591 7 7 -0.000003015 0.000002379 0.000002381 8 7 0.000000522 -0.000001062 -0.000000726 9 7 -0.000000228 0.000001624 0.000001269 10 6 -0.000002809 0.000002530 0.000002354 11 6 -0.000002297 0.000001273 0.000001535 12 6 -0.000001480 -0.000000285 0.000000158 13 6 0.000000325 -0.000000093 -0.000000132 14 6 0.000000925 -0.000001397 -0.000001083 15 6 0.000002495 -0.000001053 -0.000001395 16 6 0.000000085 -0.000001685 -0.000001364 17 6 -0.000000509 -0.000002846 -0.000001856 18 6 -0.000000218 -0.000001630 -0.000000988 19 6 -0.000000283 0.000001114 0.000000793 20 6 -0.000000194 -0.000000889 -0.000000546 21 6 -0.000001014 -0.000001365 -0.000000760 22 6 -0.000001104 -0.000000714 -0.000000297 23 6 -0.000000175 0.000000388 0.000000453 24 6 0.000000633 0.000000918 0.000000468 25 6 0.000000595 0.000000267 -0.000000025 26 6 0.000000700 0.000000390 0.000000011 27 6 0.000001429 0.000001528 0.000000705 28 6 0.000001763 0.000001971 0.000000827 29 6 0.000001420 0.000001248 0.000000556 30 6 0.000000778 0.000000009 -0.000000116 31 6 0.000000366 -0.000000355 -0.000000520 32 1 -0.000003155 0.000003130 0.000003017 33 1 -0.000002195 0.000000888 0.000001287 34 1 0.000000520 0.000000450 0.000000285 35 1 0.000000512 -0.000002044 -0.000001493 36 1 -0.000000896 -0.000003513 -0.000002272 37 1 -0.000001643 -0.000002300 -0.000001220 38 1 -0.000001695 -0.000001125 -0.000000369 39 1 0.000001267 0.000001808 0.000000948 40 1 0.000001291 0.000000641 0.000000092 41 1 0.000001704 0.000002109 0.000001095 42 1 0.000001780 0.000001566 0.000000691 43 1 0.000000474 -0.000000584 -0.000000506 44 1 -0.000001861 -0.000001079 -0.000000161 45 1 -0.000001778 -0.000000687 0.000000001 46 1 0.000002980 -0.000000328 -0.000000960 47 1 0.000002998 -0.000001897 -0.000002087 48 1 0.000002917 -0.000000810 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003513 RMS 0.000001491 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 0.000000055 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= 3.91D-11 DEPred=-8.64D-12 R=-4.53D+00 Trust test=-4.53D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.39805990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 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-0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03132 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000021 0.000004 NO Predicted change in Energy=-9.046364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996079 7.974805 6.693976 2 9 0 -2.038125 10.787586 2.824716 3 9 0 2.440946 9.512465 0.035168 4 8 0 1.047970 8.396771 4.481100 5 7 0 1.087945 11.138991 5.108303 6 7 0 2.083370 10.848642 5.971057 7 7 0 2.747595 12.428245 4.491589 8 7 0 -0.526356 7.362083 6.472250 9 7 0 3.815186 4.285600 11.925231 10 6 0 3.051658 11.648986 5.561509 11 6 0 1.503429 12.072362 4.231492 12 6 0 -0.148075 10.400035 5.135560 13 6 0 -0.088704 9.166191 4.191895 14 6 0 -1.387570 8.313192 4.362780 15 6 0 -1.368396 7.090116 3.438883 16 6 0 -1.515882 7.867164 5.790909 17 6 0 -2.201035 7.295020 8.054208 18 6 0 -0.886083 7.039123 7.760473 19 6 0 3.019293 4.756710 11.220321 20 6 0 0.115067 6.461038 8.663562 21 6 0 -0.087280 6.431117 10.051188 22 6 0 0.859978 5.870677 10.893298 23 6 0 2.038724 5.334181 10.354923 24 6 0 2.256664 5.367987 8.970771 25 6 0 1.300294 5.927593 8.137034 26 6 0 0.048406 9.649376 2.757048 27 6 0 1.189591 9.340264 2.017449 28 6 0 1.330598 9.824673 0.724675 29 6 0 0.366472 10.621250 0.122432 30 6 0 -0.777355 10.936646 0.850035 31 6 0 -0.915587 10.450051 2.140771 32 1 0 4.011465 11.675350 6.058934 33 1 0 0.873562 12.455481 3.441219 34 1 0 0.878920 7.970452 5.343520 35 1 0 -2.246650 8.942981 4.115820 36 1 0 -2.738713 7.101036 8.971627 37 1 0 -0.983917 6.867226 10.480751 38 1 0 0.701019 5.852554 11.966631 39 1 0 3.171253 4.953706 8.558869 40 1 0 1.460918 5.950240 7.064515 41 1 0 1.965242 8.729727 2.462910 42 1 0 0.512653 10.983701 -0.889364 43 1 0 -1.563612 11.555344 0.430268 44 1 0 -0.969564 11.061129 4.855784 45 1 0 -0.295160 10.072930 6.166297 46 1 0 -0.483385 6.483231 3.642204 47 1 0 -2.259507 6.476100 3.593540 48 1 0 -1.340538 7.402888 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240706 4.790770 0.000000 5 N 5.404229 3.887232 5.496626 2.813318 0.000000 6 N 5.880677 5.185549 6.094917 3.050197 1.348895 7 N 7.594303 5.326664 5.334370 4.375114 2.190194 8 N 2.554237 5.227238 7.407095 2.741123 4.327974 9 N 9.347171 12.623647 13.060715 8.942835 10.043771 10 C 7.166395 5.842769 5.956353 3.969755 2.078860 11 C 6.565011 4.021477 5.004113 3.712104 1.346330 12 C 4.052349 3.010396 5.788334 2.423202 1.440328 13 C 4.016546 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745352 3.807495 5.653684 2.938093 5.021352 16 C 1.737269 4.195223 7.175797 2.927356 4.236829 17 C 1.715935 6.290639 9.527332 4.953482 5.854218 18 C 2.542637 6.303957 8.767376 4.042036 5.266851 19 C 8.187102 11.508046 12.167964 7.909061 9.045462 20 C 3.981205 7.579405 9.442993 4.702165 5.955637 21 C 4.702655 8.660631 10.779949 6.014854 6.926569 22 C 6.077075 9.883168 11.561188 6.894401 7.827724 23 C 6.762002 10.152061 11.140789 6.697973 7.882057 24 C 6.290517 9.251555 9.851684 5.549019 7.041950 25 C 4.973160 7.936328 8.932672 4.418864 6.031333 26 C 5.250951 2.377754 3.626516 2.353828 2.971195 27 C 6.422945 3.628302 2.350528 2.641934 3.577588 28 C 7.600967 4.084810 1.343788 4.028587 4.582849 29 C 7.841915 3.621063 2.353818 4.940723 5.064336 30 C 6.917145 2.347579 3.612445 4.792433 4.653293 31 C 5.584530 1.357130 4.071725 3.680850 3.646235 32 H 7.950030 6.917068 6.590171 4.692648 3.120632 33 H 6.755073 3.411727 4.766469 4.193436 2.135012 34 H 4.103580 4.773863 5.744243 0.976776 3.184126 35 H 2.854102 2.261194 6.240961 3.359508 4.114245 36 H 2.453039 7.201804 10.606798 6.015208 6.773010 37 H 4.428904 8.665763 11.306511 6.516431 7.169644 38 H 6.780367 10.743932 12.600878 7.913696 8.667918 39 H 7.116239 9.698056 9.693767 5.743799 7.382705 40 H 4.909276 7.322508 7.941135 3.581909 5.557789 41 H 6.564034 4.515821 2.594784 2.241727 3.684062 42 H 8.880975 4.509914 2.595691 5.985037 6.027196 43 H 7.355696 2.558905 4.512865 5.762481 5.393340 44 H 4.124453 2.311252 6.104775 3.362980 2.074409 45 H 3.460569 3.835991 6.737295 2.730090 2.041768 46 H 4.225132 4.648975 5.544248 2.590449 5.127829 47 H 3.521557 4.385089 6.631424 3.926339 5.936539 48 H 4.645039 3.482843 4.929887 3.325331 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383830 6.348841 0.000000 9 N 9.029114 11.077069 7.618972 0.000000 10 C 1.321310 1.358097 5.657665 9.762141 0.000000 11 C 2.204519 1.319944 5.597120 11.188007 2.084516 12 C 2.424593 3.593499 3.340508 9.959588 3.461156 13 C 3.273220 4.333060 2.940470 9.943089 4.231075 14 C 4.589389 5.835224 2.469041 10.024013 5.680776 15 C 5.696764 6.822404 3.159797 10.332132 6.695202 16 C 4.677209 6.377219 1.303263 8.881318 5.934410 17 C 5.943390 7.970646 2.304699 7.761208 7.263701 18 C 5.150932 7.275428 1.375945 6.857772 6.449193 19 C 8.095824 10.207943 6.473313 1.162879 8.917773 20 C 5.511341 7.742295 2.454619 5.390909 6.720201 21 C 6.393256 8.655126 3.724015 4.831616 7.565468 22 C 7.106707 9.356638 4.867430 3.508648 8.162125 23 C 7.044825 9.230760 5.076137 2.592529 7.992472 24 C 6.250272 8.375639 4.238423 3.511323 7.190691 25 C 5.433359 7.592261 2.857607 4.834383 6.514211 26 C 3.988630 4.244569 4.400545 11.270063 4.569789 27 C 4.324935 4.252573 5.167488 11.428365 4.621456 28 C 5.398120 4.793340 6.522825 12.739975 5.448406 29 C 6.099661 5.293819 7.193018 13.832577 6.152238 30 C 5.866546 5.283092 6.667069 13.710865 6.112836 31 C 4.880954 4.781057 5.333738 12.494653 5.373819 32 H 2.099694 2.149602 6.274306 9.437180 1.081367 33 H 3.231972 2.148492 6.090126 12.139958 3.144864 34 H 3.182528 4.908121 1.902353 8.094364 4.277841 35 H 5.081587 6.101701 3.318345 10.928127 6.122463 36 H 6.804444 8.862814 3.348067 7.720366 8.114256 37 H 6.752575 8.984385 4.064766 5.637615 7.959274 38 H 7.925826 10.163880 5.828667 3.486416 8.952638 39 H 6.529206 8.520034 4.881247 3.491907 7.336569 40 H 5.057415 7.088021 2.508653 5.651563 6.104522 41 H 4.100104 4.290298 4.914603 10.616406 4.393597 42 H 7.039231 6.003027 8.269766 14.831897 6.964404 43 H 6.670851 5.986885 7.427307 14.625828 6.902110 44 H 3.257206 3.977300 4.061077 10.898565 4.124785 45 H 2.509433 4.196488 2.737837 9.140758 3.748455 46 H 5.573921 6.819375 2.963678 9.587275 6.547159 47 H 6.605475 7.829789 3.475018 10.541218 7.670732 48 H 6.033842 6.809996 4.161057 11.277622 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805031 3.914520 2.552396 1.532928 0.000000 16 C 5.406635 2.952256 2.506223 1.501652 2.481448 17 C 7.152566 4.730145 4.783376 3.914721 4.694305 18 C 6.595223 4.327881 4.230246 3.663204 4.348721 19 C 10.230363 8.882773 8.860132 8.893530 9.232951 20 C 7.284075 5.294501 5.230218 4.917837 5.467511 21 C 8.259713 6.318181 6.466216 6.131146 6.767431 22 C 9.124394 7.394782 7.527895 7.325641 7.875341 23 C 9.120637 7.595177 7.562616 7.517964 7.907173 24 C 8.244803 6.768539 6.539477 6.571777 6.834368 25 C 7.283729 5.577577 5.289797 5.211592 5.526843 26 C 3.187779 2.501882 1.520216 2.534914 3.003672 27 C 3.530558 3.554586 2.528351 3.632797 3.691468 28 C 4.168902 4.687581 3.803897 4.786315 4.704178 29 C 4.503641 5.044318 4.345678 5.136569 5.145632 30 C 4.233920 4.364592 3.844058 4.426539 4.674105 31 C 3.585338 3.091980 2.557175 3.118695 3.630330 32 H 3.128483 4.447563 5.156850 6.582600 7.538696 33 H 1.080761 2.852962 3.508405 4.808384 5.814940 34 H 4.295612 2.645910 1.921543 2.493250 3.074583 35 H 4.885642 2.750799 2.170792 1.093454 2.159325 36 H 8.073334 5.684207 5.842367 4.953422 5.699925 37 H 8.504914 6.461458 6.755468 6.299471 7.055878 38 H 9.958024 8.250096 8.488250 8.260479 8.862085 39 H 8.496063 7.238749 6.887874 7.048133 7.168467 40 H 6.745977 5.109834 4.582098 4.582227 4.738096 41 H 3.809772 3.794614 2.720035 3.876126 3.841093 42 H 5.328226 6.089083 5.429933 6.190919 6.118176 43 H 4.911553 5.047599 4.693958 5.099724 5.387776 44 H 2.743724 1.090947 2.192590 2.822931 4.235047 45 H 3.313022 1.091353 2.182444 2.746399 4.181842 46 H 5.960962 4.205222 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093166 48 H 5.768579 4.234728 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411234 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720224 10.217209 6.712441 27 C 4.871202 7.219545 6.525795 10.442683 7.322252 28 C 6.131966 8.520189 7.885139 11.776864 8.707324 29 C 6.577224 8.976022 8.528787 12.829398 9.503761 30 C 5.863393 8.196854 7.934523 12.654998 9.048685 31 C 4.511670 6.824613 6.573915 11.416464 7.715004 32 H 6.717565 7.858980 6.955272 8.688607 7.011066 33 H 5.681825 7.573848 7.147674 11.153012 7.986334 34 H 2.438422 4.158144 3.134370 7.031794 3.726189 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892629 7.118909 6.249190 9.674096 6.856981 42 H 7.645509 10.047784 9.609154 13.845691 10.576907 43 H 6.507028 8.756776 8.636388 13.551741 9.826345 44 H 3.372586 5.092153 4.961928 9.806326 6.069303 45 H 2.548819 3.861781 3.477725 8.049283 4.410259 46 H 2.756493 4.803655 4.175083 8.525109 5.056943 47 H 2.704897 4.535593 4.423417 9.433442 5.598567 48 H 3.435120 5.728406 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007540 8.961584 7.862383 6.660567 27 C 8.639127 9.535585 9.288875 8.078757 7.007703 28 C 10.025490 10.920460 10.649302 9.419010 8.374438 29 C 10.786256 11.782319 11.638445 10.462443 9.334682 30 C 10.268263 11.367147 11.386870 10.303475 9.083369 31 C 8.911377 10.036435 10.117923 9.085123 7.830577 32 H 7.761429 8.185180 7.909339 7.165260 6.686229 33 H 8.994881 9.944511 9.993489 9.095136 8.052708 34 H 5.046309 5.933755 5.780072 4.672040 3.486338 35 H 6.797127 8.063771 8.385361 7.525355 6.151711 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190142 8.970352 8.591798 7.330653 6.363159 42 H 11.865144 12.848921 12.675960 11.480422 10.375957 43 H 10.999971 12.151717 12.254732 11.216866 9.963322 44 H 7.014818 8.169431 8.490481 7.730041 6.501696 45 H 5.329015 6.429449 6.741464 6.042629 4.859331 46 H 6.421425 7.399879 7.262365 6.094692 4.867622 47 H 6.813356 7.961419 8.092902 7.109032 5.797964 48 H 7.821815 8.914310 8.894371 7.769374 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541918 5.454283 6.250309 7.045506 7.114148 33 H 3.003864 3.439706 3.809153 3.825689 3.427335 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058868 4.098644 36 H 7.272075 8.294957 9.591126 10.017102 9.193426 37 H 8.274155 9.081164 10.453922 11.100046 10.457224 38 H 9.982895 10.554102 11.939668 12.772527 12.313095 39 H 8.090898 8.121518 9.406855 10.543307 10.526785 40 H 5.850904 6.085948 7.431136 8.438523 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726537 3.959731 4.887292 4.937926 4.012289 45 H 3.452595 4.467015 5.684713 6.104647 5.407509 46 H 3.330282 3.687996 4.792467 5.498568 5.264554 47 H 4.011965 4.752239 5.686139 6.010543 5.442432 48 H 2.666320 3.208604 3.972331 4.292074 3.896376 31 32 33 34 35 31 C 0.000000 32 H 6.413205 0.000000 33 H 2.985628 4.160224 0.000000 34 H 4.430154 4.904174 4.871783 0.000000 35 H 2.818476 7.099685 4.746416 3.496033 0.000000 36 H 7.823061 8.658697 8.503178 5.196760 5.216680 37 H 9.077256 8.223403 9.177899 5.574802 6.812900 38 H 10.968042 8.931119 10.784761 6.955771 8.937267 39 H 9.386376 7.220535 9.367302 4.969308 8.062796 40 H 7.080914 6.347705 7.469366 2.716948 5.603336 41 H 3.370826 5.078889 4.003761 3.170884 4.529639 42 H 3.392104 7.810180 4.588066 6.932724 6.068786 43 H 2.137154 7.923242 3.976920 6.554194 4.568837 44 H 2.783456 5.160957 2.709672 3.634153 2.581675 45 H 4.090478 4.596335 3.803750 2.544767 3.047877 46 H 4.263421 7.280271 6.127762 2.638593 3.063296 47 H 4.439476 8.510902 6.752209 3.891688 2.521595 48 H 3.086878 7.768238 5.615351 3.736389 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743696 10.009851 7.271418 5.399506 42 H 11.085379 12.184606 13.843438 11.519467 9.460399 43 H 9.704459 11.105256 13.066677 11.492377 9.196642 44 H 5.979331 7.016359 8.971302 8.255896 6.075107 45 H 4.761615 5.418989 7.242087 6.629243 4.570249 46 H 5.819874 6.867584 8.431884 6.314224 3.971978 47 H 5.435439 7.015254 8.902931 7.514342 5.115248 48 H 6.733480 8.114480 9.912030 8.024160 5.638470 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446838 5.933775 4.492475 0.000000 45 H 4.541881 7.159918 6.058758 1.774487 0.000000 46 H 3.526082 6.463856 6.099979 4.760913 4.392312 47 H 4.919925 6.935400 6.024058 4.927444 4.838896 48 H 3.562827 5.198343 4.597866 4.426221 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334365 0.0738683 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3691757367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3147988092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000012 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3100 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3085 751. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000472 -0.000003253 -0.000002287 2 9 -0.000000320 -0.000001585 -0.000000867 3 9 0.000002523 0.000003072 0.000001529 4 8 0.000000751 0.000000653 0.000000594 5 7 -0.000001947 0.000000653 0.000001034 6 7 -0.000002412 0.000001687 0.000001651 7 7 -0.000002730 0.000002384 0.000002208 8 7 0.000000213 -0.000000909 -0.000000837 9 7 -0.000000286 0.000001656 0.000001208 10 6 -0.000002947 0.000002138 0.000002562 11 6 -0.000002592 0.000001403 0.000001608 12 6 -0.000001448 -0.000000438 0.000000101 13 6 0.000000103 -0.000000091 -0.000000115 14 6 0.000000851 -0.000001161 -0.000001165 15 6 0.000002601 -0.000001090 -0.000001383 16 6 0.000000768 -0.000001765 -0.000001185 17 6 -0.000000496 -0.000002818 -0.000001855 18 6 0.000000047 -0.000001592 -0.000001289 19 6 -0.000000276 0.000001136 0.000000820 20 6 -0.000000145 -0.000000934 -0.000000688 21 6 -0.000001023 -0.000001436 -0.000000699 22 6 -0.000000934 -0.000000800 -0.000000238 23 6 -0.000000207 0.000000417 0.000000292 24 6 0.000000573 0.000000946 0.000000534 25 6 0.000000694 0.000000253 0.000000048 26 6 0.000000666 0.000000316 0.000000093 27 6 0.000001390 0.000001547 0.000000746 28 6 0.000001822 0.000001934 0.000001002 29 6 0.000001515 0.000001205 0.000000427 30 6 0.000000715 0.000000064 -0.000000193 31 6 0.000000365 -0.000000416 -0.000000161 32 1 -0.000003160 0.000003160 0.000003000 33 1 -0.000002249 0.000000974 0.000001172 34 1 0.000000623 0.000000592 0.000000104 35 1 0.000000415 -0.000001946 -0.000001552 36 1 -0.000000977 -0.000003538 -0.000002188 37 1 -0.000001696 -0.000002300 -0.000001174 38 1 -0.000001703 -0.000001135 -0.000000373 39 1 0.000001205 0.000001867 0.000000990 40 1 0.000001274 0.000000651 0.000000195 41 1 0.000001666 0.000002145 0.000001028 42 1 0.000001778 0.000001594 0.000000638 43 1 0.000000419 -0.000000540 -0.000000514 44 1 -0.000001902 -0.000000969 -0.000000333 45 1 -0.000001855 -0.000000735 -0.000000141 46 1 0.000002911 -0.000000304 -0.000000981 47 1 0.000002976 -0.000001890 -0.000002074 48 1 0.000002914 -0.000000801 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000068 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 1.05D-11 DEPred=-9.05D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.57429728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90090 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D3 0.00793 0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00001 0.00001 -3.04850 D13 0.09834 0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00001 -0.00001 -1.57562 D15 2.56756 -0.00000 0.00000 -0.00000 -0.00000 2.56755 D16 0.51698 -0.00000 0.00000 -0.00000 -0.00000 0.51697 D17 1.45053 -0.00000 0.00000 -0.00001 -0.00001 1.45052 D18 -0.68948 0.00000 0.00000 -0.00001 -0.00001 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00001 -0.00001 -2.74007 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D25 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 -3.13913 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000025 0.000004 NO Predicted change in Energy=-1.414755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974777 6.693966 2 9 0 -2.038126 10.787591 2.824722 3 9 0 2.440933 9.512460 0.035159 4 8 0 1.047963 8.396765 4.481096 5 7 0 1.087955 11.138977 5.108312 6 7 0 2.083364 10.848620 5.971081 7 7 0 2.747633 12.428200 4.491609 8 7 0 -0.526358 7.362093 6.472249 9 7 0 3.815204 4.285644 11.925234 10 6 0 3.051670 11.648944 5.561539 11 6 0 1.503464 12.072335 4.231500 12 6 0 -0.148075 10.400036 5.135555 13 6 0 -0.088709 9.166191 4.191892 14 6 0 -1.387577 8.313198 4.362778 15 6 0 -1.368414 7.090125 3.438877 16 6 0 -1.515887 7.867165 5.790906 17 6 0 -2.201044 7.294996 8.054197 18 6 0 -0.886086 7.039119 7.760468 19 6 0 3.019308 4.756746 11.220323 20 6 0 0.115068 6.461043 8.663559 21 6 0 -0.087290 6.431102 10.051183 22 6 0 0.859973 5.870672 10.893294 23 6 0 2.038734 5.334206 10.354923 24 6 0 2.256684 5.368031 8.970773 25 6 0 1.300310 5.927627 8.137035 26 6 0 0.048401 9.649376 2.757045 27 6 0 1.189583 9.340261 2.017443 28 6 0 1.330588 9.824671 0.724670 29 6 0 0.366463 10.621252 0.122430 30 6 0 -0.777360 10.936651 0.850037 31 6 0 -0.915591 10.450055 2.140772 32 1 0 4.011471 11.675297 6.058976 33 1 0 0.873613 12.455459 3.441216 34 1 0 0.878915 7.970454 5.343519 35 1 0 -2.246656 8.942992 4.115824 36 1 0 -2.738724 7.100999 8.971613 37 1 0 -0.983939 6.867188 10.480744 38 1 0 0.701005 5.852534 11.966626 39 1 0 3.171284 4.953774 8.558874 40 1 0 1.460942 5.950288 7.064518 41 1 0 1.965233 8.729720 2.462901 42 1 0 0.512643 10.983705 -0.889366 43 1 0 -1.563617 11.555353 0.430273 44 1 0 -0.969552 11.061141 4.855768 45 1 0 -0.295176 10.072934 6.166291 46 1 0 -0.483404 6.483236 3.642192 47 1 0 -2.259527 6.476113 3.593537 48 1 0 -1.340559 7.402900 2.391824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240703 4.790772 0.000000 5 N 5.404248 3.887241 5.496634 2.813312 0.000000 6 N 5.880680 5.185555 6.094944 3.050197 1.348895 7 N 7.594321 5.326688 5.334374 4.375095 2.190194 8 N 2.554237 5.227231 7.407093 2.741117 4.327954 9 N 9.347172 12.623634 13.060709 8.942826 10.043729 10 C 7.166401 5.842784 5.956378 3.969744 2.078860 11 C 6.565037 4.021499 5.004107 3.712087 1.346330 12 C 4.052373 3.010390 5.788332 2.423204 1.440328 13 C 4.016555 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985206 5.901187 2.439844 3.830027 15 C 3.745337 3.807487 5.653683 2.938095 5.021351 16 C 1.737269 4.195221 7.175796 2.927354 4.236825 17 C 1.715935 6.290643 9.527333 4.953483 5.854225 18 C 2.542637 6.303954 8.767376 4.042033 5.266841 19 C 8.187103 11.508034 12.167959 7.909053 9.045423 20 C 3.981206 7.579399 9.442991 4.702160 5.955616 21 C 4.702655 8.660630 10.779954 6.014857 6.926563 22 C 6.077075 9.883164 11.561192 6.894402 7.827709 23 C 6.762003 10.152050 11.140785 6.697965 7.882022 24 C 6.290519 9.251539 9.851672 5.549004 7.041900 25 C 4.973161 7.936314 8.932661 4.418847 6.031287 26 C 5.250958 2.377753 3.626516 2.353828 2.971201 27 C 6.422949 3.628301 2.350528 2.641936 3.577594 28 C 7.600971 4.084809 1.343788 4.028589 4.582858 29 C 7.841919 3.621063 2.353818 4.940724 5.064347 30 C 6.917151 2.347579 3.612445 4.792433 4.653305 31 C 5.584537 1.357130 4.071725 3.680850 3.646245 32 H 7.950030 6.917083 6.590206 4.692638 3.120632 33 H 6.755110 3.411756 4.766441 4.193417 2.135012 34 H 4.103584 4.773859 5.744246 0.976776 3.184110 35 H 2.854104 2.261189 6.240962 3.359508 4.114245 36 H 2.453039 7.201810 10.606800 6.015210 6.773023 37 H 4.428905 8.665769 11.306523 6.516442 7.169655 38 H 6.780368 10.743931 12.600886 7.913701 8.667912 39 H 7.116240 9.698035 9.693748 5.743776 7.382641 40 H 4.909278 7.322489 7.941117 3.581881 5.557729 41 H 6.564038 4.515820 2.594784 2.241730 3.684065 42 H 8.880979 4.509914 2.595691 5.985038 6.027208 43 H 7.355702 2.558906 4.512865 5.762481 5.393352 44 H 4.124496 2.311240 6.104760 3.362981 2.074409 45 H 3.460585 3.835974 6.737299 2.730100 2.041769 46 H 4.225117 4.648967 5.544244 2.590452 5.127826 47 H 3.521532 4.385082 6.631424 3.926341 5.936538 48 H 4.645025 3.482834 4.929888 3.325337 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383798 6.348810 0.000000 9 N 9.029057 11.076990 7.618973 0.000000 10 C 1.321310 1.358097 5.657630 9.762059 0.000000 11 C 2.204520 1.319944 5.597099 11.187951 2.084516 12 C 2.424593 3.593499 3.340502 9.959574 3.461156 13 C 3.273222 4.333055 2.940465 9.943081 4.231073 14 C 4.589383 5.835221 2.469042 10.024015 5.680770 15 C 5.696763 6.822399 3.159806 10.332147 6.695198 16 C 4.677194 6.377210 1.303263 8.881318 5.934395 17 C 5.943380 7.970648 2.304699 7.761209 7.263692 18 C 5.150907 7.275407 1.375945 6.857772 6.449163 19 C 8.095768 10.207870 6.473313 1.162879 8.917695 20 C 5.511303 7.742256 2.454619 5.390909 6.720155 21 C 6.393234 8.655105 3.724016 4.831616 7.565438 22 C 7.106675 9.356602 4.867431 3.508647 8.162081 23 C 7.044772 9.230695 5.076138 2.592529 7.992401 24 C 6.250204 8.375555 4.238422 3.511323 7.190601 25 C 5.433295 7.592188 2.857607 4.834383 6.514131 26 C 3.988645 4.244576 4.400540 11.270054 4.569801 27 C 4.324956 4.252574 5.167485 11.428358 4.621472 28 C 5.398145 4.793350 6.522822 12.739968 5.448431 29 C 6.099686 5.293841 7.193014 13.832568 6.152268 30 C 5.866565 5.283119 6.667064 13.710855 6.112863 31 C 4.880968 4.781077 5.333733 12.494642 5.373839 32 H 2.099694 2.149602 6.274266 9.437080 1.081367 33 H 3.231973 2.148492 6.090112 12.139910 3.144864 34 H 3.182509 4.908090 1.902348 8.094356 4.277813 35 H 5.081581 6.101705 3.318344 10.928125 6.122461 36 H 6.804439 8.862822 3.348067 7.720368 8.114251 37 H 6.752571 8.984388 4.064769 5.637615 7.959266 38 H 7.925803 10.163855 5.828668 3.486415 8.952605 39 H 6.529124 8.519928 4.881246 3.491907 7.336459 40 H 5.057337 7.087931 2.508652 5.651562 6.104428 41 H 4.100124 4.290286 4.914601 10.616400 4.393606 42 H 7.039258 6.003053 8.269763 14.831888 6.964437 43 H 6.670869 5.986918 7.427302 14.625817 6.902139 44 H 3.257205 3.977301 4.061082 10.898559 4.124785 45 H 2.509432 4.196489 2.737831 9.140754 3.748455 46 H 5.573922 6.819363 2.963690 9.587295 6.547151 47 H 6.605470 7.829784 3.475028 10.541238 7.670726 48 H 6.033848 6.809997 4.161065 11.277637 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952259 2.506222 1.501652 2.481447 17 C 7.152578 4.730162 4.783381 3.914721 4.694298 18 C 6.595213 4.327886 4.230246 3.663205 4.348723 19 C 10.230312 8.882761 8.860125 8.893532 9.232966 20 C 7.284050 5.294499 5.230215 4.917839 5.467519 21 C 8.259705 6.318191 6.466220 6.131149 6.767436 22 C 9.124374 7.394786 7.527897 7.325644 7.875348 23 C 9.120592 7.595167 7.562610 7.517965 7.907186 24 C 8.244740 6.768518 6.539464 6.571778 6.834385 25 C 7.283674 5.577557 5.289784 5.211593 5.526859 26 C 3.187782 2.501880 1.520215 2.534913 3.003669 27 C 3.530552 3.554585 2.528351 3.632796 3.691468 28 C 4.168901 4.687579 3.803897 4.786314 4.704176 29 C 4.503651 5.044315 4.345677 5.136568 5.145627 30 C 4.233938 4.364588 3.844056 4.426536 4.674099 31 C 3.585354 3.091975 2.557173 3.118692 3.630324 32 H 3.128483 4.447562 5.156849 6.582592 7.538692 33 H 1.080761 2.852962 3.508399 4.808387 5.814938 34 H 4.295588 2.645907 1.921543 2.493254 3.074594 35 H 4.885649 2.750795 2.170792 1.093455 2.159325 36 H 8.073352 5.684228 5.842373 4.953421 5.699915 37 H 8.504927 6.461481 6.755480 6.299474 7.055878 38 H 9.958014 8.250106 8.488254 8.260481 8.862090 39 H 8.495982 7.238718 6.887855 7.048133 7.168488 40 H 6.745907 5.109803 4.582076 4.582227 4.738117 41 H 3.809757 3.794615 2.720036 3.876127 3.841094 42 H 5.328237 6.089080 5.429932 6.190917 6.118171 43 H 4.911576 5.047593 4.693957 5.099721 5.387770 44 H 2.743726 1.090947 2.192590 2.822937 4.235049 45 H 3.313024 1.091353 2.182444 2.746392 4.181839 46 H 5.960953 4.205223 2.766984 2.164610 1.092196 47 H 6.773832 4.715212 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402340 26 C 3.850660 6.217953 5.720223 10.217200 6.712438 27 C 4.871201 7.219547 6.525794 10.442676 7.322249 28 C 6.131965 8.520191 7.885138 11.776857 8.707321 29 C 6.577223 8.976025 8.528786 12.829390 9.503759 30 C 5.863391 8.196857 7.934522 12.654989 9.048681 31 C 4.511669 6.824616 6.573913 11.416454 7.715000 32 H 6.717545 7.858962 6.955234 8.688512 7.011009 33 H 5.681831 7.573870 7.147673 11.152968 7.986319 34 H 2.438421 4.158145 3.134367 7.031787 3.726184 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596059 2.151553 41 H 4.892628 7.118911 6.249190 9.674091 6.856979 42 H 7.645508 10.047786 9.609153 13.845683 10.576904 43 H 6.507027 8.756779 8.636387 13.551732 9.826341 44 H 3.372602 5.092187 4.961946 9.806322 6.069314 45 H 2.548817 3.861796 3.477731 8.049279 4.410261 46 H 2.756492 4.803647 4.175087 8.525129 5.056954 47 H 2.704895 4.535580 4.423419 9.433461 5.598576 48 H 3.435119 5.728399 5.400114 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007541 8.961577 7.862369 6.660554 27 C 8.639131 9.535587 9.288869 8.078744 7.007691 28 C 10.025494 10.920462 10.649296 9.418997 8.374426 29 C 10.786260 11.782321 11.638439 10.462430 9.334671 30 C 10.268265 11.367147 11.386862 10.303461 9.083357 31 C 8.911379 10.036434 10.117915 9.085109 7.830564 32 H 7.761387 8.185123 7.909253 7.165155 6.686137 33 H 8.994881 9.944500 9.993452 9.095082 8.052663 34 H 5.046312 5.933755 5.780065 4.672026 3.486323 35 H 6.797127 8.063770 8.385359 7.525354 6.151709 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190148 8.970356 8.591794 7.330641 6.363147 42 H 11.865148 12.848923 12.675954 11.480410 10.375946 43 H 10.999973 12.151716 12.254724 11.216853 9.963310 44 H 7.014840 8.169446 8.490481 7.730030 6.501688 45 H 5.329029 6.429458 6.741462 6.042617 4.859318 46 H 6.421432 7.399890 7.262383 6.094714 4.867643 47 H 6.813357 7.961425 8.092919 7.109056 5.797987 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541933 5.454304 6.250341 7.045542 7.114179 33 H 3.003859 3.439684 3.809133 3.825684 3.427347 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759084 4.045833 5.007391 5.058868 4.098643 36 H 7.272080 8.294960 9.591129 10.017106 9.193431 37 H 8.274166 9.081176 10.453933 11.100057 10.457233 38 H 9.982900 10.554108 11.939675 12.772532 12.313098 39 H 8.090878 8.121498 9.406836 10.543288 10.526765 40 H 5.850884 6.085927 7.431117 8.438505 8.276085 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726526 3.959720 4.887277 4.937908 4.012271 45 H 3.452594 4.467018 5.684714 6.104644 5.407501 46 H 3.330277 3.687992 4.792462 5.498562 5.264546 47 H 4.011963 4.752239 5.686138 6.010540 5.442427 48 H 2.666318 3.208605 3.972330 4.292070 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413226 0.000000 33 H 2.985641 4.160225 0.000000 34 H 4.430153 4.904145 4.871761 0.000000 35 H 2.818475 7.099681 4.746430 3.496035 0.000000 36 H 7.823067 8.658682 8.503206 5.196761 5.216680 37 H 9.077265 8.223385 9.177921 5.574810 6.812901 38 H 10.968044 8.931074 10.784760 6.955774 8.937267 39 H 9.386356 7.220407 9.367230 4.969289 8.062793 40 H 7.080895 6.347600 7.469305 2.716922 5.603334 41 H 3.370826 5.078904 4.003732 3.170888 4.529641 42 H 3.392104 7.810221 4.588061 6.932726 6.068786 43 H 2.137154 7.923275 3.976941 6.554193 4.568835 44 H 2.783440 5.160957 2.709675 3.634153 2.581678 45 H 4.090469 4.596334 3.803752 2.544772 3.047861 46 H 4.263414 7.280264 6.127752 2.638607 3.063296 47 H 4.439471 8.510894 6.752211 3.891698 2.521596 48 H 3.086872 7.768243 5.615349 3.736401 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743709 10.009859 7.271397 5.399484 42 H 11.085382 12.184616 13.843444 11.519448 9.460381 43 H 9.704464 11.105264 13.066679 11.492358 9.196625 44 H 5.979370 7.016395 8.971324 8.255874 6.075087 45 H 4.761634 5.419014 7.242102 6.629224 4.570226 46 H 5.819864 6.867587 8.431893 6.314251 3.972006 47 H 5.435422 7.015247 8.902934 7.514373 5.115280 48 H 6.733471 8.114481 9.912037 8.024180 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446830 5.933756 4.492457 0.000000 45 H 4.541890 7.159914 6.058746 1.774487 0.000000 46 H 3.526081 6.463849 6.099972 4.760916 4.392316 47 H 4.919927 6.935396 6.024053 4.927448 4.838891 48 H 3.562831 5.198339 4.597858 4.426217 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3699227157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3155457806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000011 -0.000009 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3413 1974. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2340 1310. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000136 -0.000003201 -0.000002150 2 9 -0.000000452 -0.000001436 -0.000001123 3 9 0.000002472 0.000003116 0.000001560 4 8 0.000000664 0.000001126 0.000000211 5 7 -0.000002238 0.000000879 0.000001188 6 7 -0.000002351 0.000001226 0.000001412 7 7 -0.000003026 0.000002495 0.000002492 8 7 0.000000501 -0.000001069 -0.000000683 9 7 -0.000000264 0.000001658 0.000001232 10 6 -0.000002803 0.000002495 0.000002422 11 6 -0.000002199 0.000001086 0.000001390 12 6 -0.000001471 -0.000000245 0.000000197 13 6 0.000000393 -0.000000082 -0.000000094 14 6 0.000000868 -0.000001432 -0.000001083 15 6 0.000002507 -0.000001042 -0.000001383 16 6 0.000000047 -0.000001741 -0.000001382 17 6 -0.000000544 -0.000002899 -0.000001814 18 6 -0.000000196 -0.000001572 -0.000001062 19 6 -0.000000246 0.000001070 0.000000833 20 6 -0.000000206 -0.000000890 -0.000000518 21 6 -0.000000989 -0.000001378 -0.000000735 22 6 -0.000001095 -0.000000720 -0.000000310 23 6 -0.000000210 0.000000422 0.000000412 24 6 0.000000629 0.000000917 0.000000489 25 6 0.000000608 0.000000252 -0.000000009 26 6 0.000000786 0.000000343 0.000000072 27 6 0.000001446 0.000001509 0.000000708 28 6 0.000001830 0.000001933 0.000000822 29 6 0.000001433 0.000001243 0.000000539 30 6 0.000000729 0.000000039 -0.000000125 31 6 0.000000347 -0.000000308 -0.000000530 32 1 -0.000003175 0.000003144 0.000003001 33 1 -0.000002224 0.000000893 0.000001242 34 1 0.000000510 0.000000439 0.000000299 35 1 0.000000513 -0.000002063 -0.000001485 36 1 -0.000000898 -0.000003518 -0.000002275 37 1 -0.000001642 -0.000002296 -0.000001218 38 1 -0.000001686 -0.000001127 -0.000000373 39 1 0.000001269 0.000001810 0.000000960 40 1 0.000001297 0.000000644 0.000000080 41 1 0.000001711 0.000002101 0.000001110 42 1 0.000001782 0.000001569 0.000000683 43 1 0.000000466 -0.000000581 -0.000000505 44 1 -0.000001865 -0.000001088 -0.000000143 45 1 -0.000001779 -0.000000692 0.000000005 46 1 0.000002979 -0.000000326 -0.000000960 47 1 0.000002994 -0.000001899 -0.000002087 48 1 0.000002915 -0.000000807 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000075 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= -8.19D-12 DEPred=-1.41D-11 R= 5.79D-01 Trust test= 5.79D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.25960169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-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 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.153319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974799 6.693975 2 9 0 -2.038126 10.787588 2.824715 3 9 0 2.440944 9.512463 0.035168 4 8 0 1.047967 8.396770 4.481100 5 7 0 1.087947 11.138989 5.108305 6 7 0 2.083370 10.848638 5.971061 7 7 0 2.747602 12.428237 4.491592 8 7 0 -0.526357 7.362085 6.472250 9 7 0 3.815191 4.285609 11.925231 10 6 0 3.051661 11.648978 5.561515 11 6 0 1.503436 12.072355 4.231492 12 6 0 -0.148075 10.400036 5.135560 13 6 0 -0.088706 9.166192 4.191895 14 6 0 -1.387572 8.313194 4.362780 15 6 0 -1.368401 7.090119 3.438881 16 6 0 -1.515884 7.867164 5.790909 17 6 0 -2.201038 7.295013 8.054206 18 6 0 -0.886084 7.039121 7.760472 19 6 0 3.019297 4.756717 11.220321 20 6 0 0.115067 6.461038 8.663561 21 6 0 -0.087282 6.431113 10.051187 22 6 0 0.859977 5.870675 10.893297 23 6 0 2.038727 5.334186 10.354922 24 6 0 2.256668 5.367996 8.970771 25 6 0 1.300298 5.927600 8.137034 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189589 9.340263 2.017449 28 6 0 1.330597 9.824672 0.724675 29 6 0 0.366472 10.621250 0.122431 30 6 0 -0.777355 10.936647 0.850035 31 6 0 -0.915588 10.450052 2.140770 32 1 0 4.011466 11.675341 6.058942 33 1 0 0.873573 12.455475 3.441217 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246652 8.942984 4.115822 36 1 0 -2.738716 7.101026 8.971624 37 1 0 -0.983922 6.867217 10.480750 38 1 0 0.701016 5.852548 11.966630 39 1 0 3.171260 4.953721 8.558870 40 1 0 1.460923 5.950251 7.064516 41 1 0 1.965240 8.729725 2.462910 42 1 0 0.512653 10.983701 -0.889365 43 1 0 -1.563612 11.555346 0.430268 44 1 0 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6.290643 9.527332 4.953483 5.854221 18 C 2.542637 6.303959 8.767375 4.042035 5.266850 19 C 8.187102 11.508046 12.167960 7.909060 9.045454 20 C 3.981205 7.579406 9.442991 4.702164 5.955633 21 C 4.702655 8.660633 10.779949 6.014855 6.926568 22 C 6.077075 9.883170 11.561187 6.894401 7.827722 23 C 6.762002 10.152061 11.140786 6.697971 7.882050 24 C 6.290518 9.251553 9.851679 5.549016 7.041939 25 C 4.973160 7.936327 8.932668 4.418860 6.031324 26 C 5.250954 2.377754 3.626516 2.353828 2.971195 27 C 6.422946 3.628302 2.350528 2.641933 3.577588 28 C 7.600969 4.084810 1.343788 4.028586 4.582850 29 C 7.841917 3.621063 2.353818 4.940722 5.064337 30 C 6.917148 2.347579 3.612445 4.792432 4.653295 31 C 5.584533 1.357130 4.071725 3.680850 3.646237 32 H 7.950032 6.917072 6.590177 4.692647 3.120632 33 H 6.755082 3.411731 4.766461 4.193430 2.135012 34 H 4.103581 4.773863 5.744242 0.976776 3.184123 35 H 2.854103 2.261195 6.240962 3.359508 4.114245 36 H 2.453039 7.201809 10.606798 6.015209 6.773015 37 H 4.428904 8.665767 11.306512 6.516434 7.169647 38 H 6.780367 10.743934 12.600878 7.913697 8.667918 39 H 7.116239 9.698053 9.693760 5.743794 7.382691 40 H 4.909277 7.322505 7.941129 3.581903 5.557776 41 H 6.564034 4.515821 2.594784 2.241726 3.684061 42 H 8.880977 4.509914 2.595691 5.985036 6.027198 43 H 7.355700 2.558905 4.512865 5.762481 5.393343 44 H 4.124463 2.311253 6.104773 3.362980 2.074409 45 H 3.460574 3.835990 6.737295 2.730091 2.041768 46 H 4.225129 4.648974 5.544245 2.590450 5.127828 47 H 3.521551 4.385088 6.631424 3.926340 5.936539 48 H 4.645036 3.482841 4.929887 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383824 6.348835 0.000000 9 N 9.029103 11.077053 7.618972 0.000000 10 C 1.321310 1.358097 5.657659 9.762124 0.000000 11 C 2.204519 1.319944 5.597116 11.187995 2.084516 12 C 2.424593 3.593499 3.340507 9.959585 3.461156 13 C 3.273220 4.333059 2.940469 9.943087 4.231074 14 C 4.589388 5.835224 2.469041 10.024014 5.680776 15 C 5.696764 6.822403 3.159799 10.332136 6.695201 16 C 4.677207 6.377219 1.303263 8.881318 5.934408 17 C 5.943390 7.970648 2.304699 7.761208 7.263702 18 C 5.150929 7.275425 1.375945 6.857772 6.449188 19 C 8.095813 10.207929 6.473312 1.162879 8.917757 20 C 5.511334 7.742288 2.454619 5.390909 6.720193 21 C 6.393253 8.655123 3.724015 4.831616 7.565464 22 C 7.106702 9.356632 4.867430 3.508648 8.162118 23 C 7.044815 9.230747 5.076137 2.592529 7.992459 24 C 6.250258 8.375623 4.238423 3.511323 7.190673 25 C 5.433346 7.592247 2.857607 4.834383 6.514195 26 C 3.988632 4.244570 4.400544 11.270061 4.569791 27 C 4.324937 4.252572 5.167487 11.428362 4.621459 28 C 5.398123 4.793341 6.522824 12.739972 5.448410 29 C 6.099665 5.293822 7.193018 13.832574 6.152243 30 C 5.866549 5.283096 6.667069 13.710863 6.112841 31 C 4.880957 4.781060 5.333738 12.494651 5.373823 32 H 2.099694 2.149602 6.274300 9.437161 1.081367 33 H 3.231972 2.148492 6.090123 12.139947 3.144864 34 H 3.182524 4.908115 1.902352 8.094362 4.277836 35 H 5.081586 6.101702 3.318345 10.928127 6.122463 36 H 6.804446 8.862818 3.348067 7.720366 8.114258 37 H 6.752576 8.984387 4.064767 5.637615 7.959274 38 H 7.925823 10.163876 5.828667 3.486416 8.952633 39 H 6.529188 8.520013 4.881247 3.491906 7.336546 40 H 5.057399 7.088003 2.508653 5.651563 6.104503 41 H 4.100106 4.290295 4.914601 10.616403 4.393598 42 H 7.039235 6.003031 8.269765 14.831893 6.964409 43 H 6.670854 5.986891 7.427307 14.625826 6.902116 44 H 3.257206 3.977300 4.061078 10.898563 4.124785 45 H 2.509433 4.196488 2.737836 9.140756 3.748454 46 H 5.573921 6.819373 2.963681 9.587280 6.547158 47 H 6.605474 7.829788 3.475020 10.541222 7.670731 48 H 6.033843 6.809996 4.161059 11.277625 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952257 2.506223 1.501652 2.481448 17 C 7.152570 4.730150 4.783377 3.914722 4.694304 18 C 6.595222 4.327883 4.230246 3.663204 4.348721 19 C 10.230353 8.882770 8.860131 8.893531 9.232955 20 C 7.284070 5.294501 5.230218 4.917838 5.467513 21 C 8.259712 6.318183 6.466217 6.131147 6.767433 22 C 9.124391 7.394783 7.527896 7.325642 7.875343 23 C 9.120628 7.595175 7.562615 7.517964 7.907176 24 C 8.244789 6.768534 6.539474 6.571778 6.834372 25 C 7.283717 5.577572 5.289795 5.211592 5.526847 26 C 3.187778 2.501882 1.520215 2.534915 3.003671 27 C 3.530555 3.554586 2.528351 3.632797 3.691468 28 C 4.168899 4.687581 3.803897 4.786315 4.704178 29 C 4.503641 5.044319 4.345678 5.136570 5.145630 30 C 4.233922 4.364593 3.844058 4.426539 4.674103 31 C 3.585339 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156850 6.582599 7.538696 33 H 1.080761 2.852962 3.508402 4.808383 5.814938 34 H 4.295606 2.645909 1.921543 2.493251 3.074586 35 H 4.885643 2.750799 2.170793 1.093454 2.159325 36 H 8.073340 5.684213 5.842369 4.953422 5.699923 37 H 8.504918 6.461463 6.755471 6.299471 7.055878 38 H 9.958023 8.250098 8.488251 8.260479 8.862086 39 H 8.496045 7.238742 6.887870 7.048133 7.168472 40 H 6.745961 5.109827 4.582093 4.582227 4.738101 41 H 3.809767 3.794614 2.720034 3.876126 3.841092 42 H 5.328226 6.089084 5.429933 6.190920 6.118175 43 H 4.911557 5.047599 4.693958 5.099725 5.387775 44 H 2.743725 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182444 2.746399 4.181842 46 H 5.960959 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093167 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411234 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850662 6.217951 5.720224 10.217207 6.712440 27 C 4.871202 7.219545 6.525794 10.442680 7.322250 28 C 6.131966 8.520190 7.885138 11.776861 8.707322 29 C 6.577225 8.976024 8.528787 12.829395 9.503761 30 C 5.863394 8.196856 7.934524 12.654996 9.048684 31 C 4.511671 6.824615 6.573916 11.416462 7.715004 32 H 6.717562 7.858979 6.955266 8.688589 7.011057 33 H 5.681826 7.573854 7.147674 11.153002 7.986331 34 H 2.438422 4.158145 3.134370 7.031793 3.726188 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762713 4.024653 2.679261 4.596060 2.151553 41 H 4.892628 7.118909 6.249188 9.674093 6.856979 42 H 7.645509 10.047785 9.609155 13.845688 10.576906 43 H 6.507030 8.756779 8.636390 13.551740 9.826345 44 H 3.372590 5.092160 4.961931 9.806324 6.069305 45 H 2.548820 3.861786 3.477727 8.049281 4.410259 46 H 2.756493 4.803654 4.175085 8.525114 5.056946 47 H 2.704896 4.535590 4.423417 9.433446 5.598569 48 H 3.435119 5.728404 5.400112 10.195722 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007541 8.961582 7.862379 6.660564 27 C 8.639127 9.535584 9.288873 8.078753 7.007699 28 C 10.025490 10.920460 10.649299 9.419006 8.374434 29 C 10.786257 11.782319 11.638443 10.462439 9.334679 30 C 10.268264 11.367147 11.386868 10.303472 9.083366 31 C 8.911378 10.036436 10.117922 9.085120 7.830574 32 H 7.761423 8.185170 7.909323 7.165240 6.686211 33 H 8.994881 9.944510 9.993481 9.095124 8.052698 34 H 5.046310 5.933755 5.780071 4.672037 3.486335 35 H 6.797127 8.063770 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190142 8.970351 8.591795 7.330649 6.363155 42 H 11.865145 12.848921 12.675958 11.480418 10.375953 43 H 10.999973 12.151718 12.254731 11.216864 9.963320 44 H 7.014822 8.169433 8.490480 7.730038 6.501694 45 H 5.329018 6.429450 6.741463 6.042626 4.859328 46 H 6.421427 7.399882 7.262369 6.094697 4.867627 47 H 6.813356 7.961420 8.092906 7.109037 5.797969 48 H 7.821816 8.914312 8.894374 7.769378 6.492913 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541921 5.454286 6.250315 7.045512 7.114154 33 H 3.003860 3.439699 3.809146 3.825686 3.427335 34 H 3.193490 3.610491 4.997586 5.877847 5.633201 35 H 2.759084 4.045832 5.007391 5.058870 4.098645 36 H 7.272077 8.294958 9.591127 10.017104 9.193429 37 H 8.274158 9.081166 10.453924 11.100049 10.457228 38 H 9.982896 10.554102 11.939669 12.772528 12.313096 39 H 8.090893 8.121512 9.406849 10.543302 10.526780 40 H 5.850900 6.085942 7.431131 8.438518 8.276099 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726536 3.959730 4.887291 4.937924 4.012288 45 H 3.452595 4.467015 5.684714 6.104647 5.407509 46 H 3.330281 3.687994 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686139 6.010543 5.442431 48 H 2.666320 3.208604 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413209 0.000000 33 H 2.985628 4.160224 0.000000 34 H 4.430154 4.904169 4.871777 0.000000 35 H 2.818478 7.099685 4.746419 3.496033 0.000000 36 H 7.823065 8.658697 8.503185 5.196761 5.216680 37 H 9.077259 8.223402 9.177905 5.574804 6.812900 38 H 10.968043 8.931112 10.784762 6.955772 8.937266 39 H 9.386372 7.220509 9.367286 4.969303 8.062795 40 H 7.080910 6.347685 7.469352 2.716942 5.603335 41 H 3.370826 5.078891 4.003752 3.170883 4.529639 42 H 3.392104 7.810187 4.588063 6.932724 6.068788 43 H 2.137154 7.923248 3.976923 6.554194 4.568839 44 H 2.783455 5.160957 2.709674 3.634152 2.581677 45 H 4.090478 4.596334 3.803750 2.544767 3.047874 46 H 4.263419 7.280271 6.127758 2.638596 3.063296 47 H 4.439475 8.510901 6.752208 3.891691 2.521595 48 H 3.086877 7.768240 5.615348 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326248 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743698 10.009851 7.271411 5.399499 42 H 11.085381 12.184608 13.843439 11.519461 9.460394 43 H 9.704463 11.105259 13.066679 11.492373 9.196638 44 H 5.979340 7.016366 8.971306 8.255891 6.075103 45 H 4.761621 5.418994 7.242090 6.629238 4.570244 46 H 5.819872 6.867585 8.431886 6.314230 3.971985 47 H 5.435435 7.015252 8.902932 7.514349 5.115255 48 H 6.733478 8.114480 9.912032 8.024165 5.638475 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933774 4.492474 0.000000 45 H 4.541882 7.159918 6.058758 1.774487 0.000000 46 H 3.526080 6.463853 6.099977 4.760914 4.392313 47 H 4.919925 6.935399 6.024058 4.927445 4.838896 48 H 3.562828 5.198342 4.597864 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3692680320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3148911013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000009 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000363 -0.000003341 -0.000002229 2 9 -0.000000260 -0.000001612 -0.000000850 3 9 0.000002537 0.000003070 0.000001523 4 8 0.000000774 0.000000616 0.000000599 5 7 -0.000002002 0.000000479 0.000000892 6 7 -0.000002435 0.000001722 0.000001875 7 7 -0.000002661 0.000002112 0.000002261 8 7 0.000000438 -0.000000961 -0.000000900 9 7 -0.000000325 0.000001667 0.000001180 10 6 -0.000002915 0.000002370 0.000002318 11 6 -0.000002523 0.000001707 0.000001775 12 6 -0.000001459 -0.000000493 -0.000000004 13 6 0.000000107 -0.000000103 -0.000000113 14 6 0.000000895 -0.000001202 -0.000001173 15 6 0.000002566 -0.000001054 -0.000001374 16 6 0.000000544 -0.000001612 -0.000001269 17 6 -0.000000570 -0.000002730 -0.000001905 18 6 -0.000000126 -0.000001643 -0.000001118 19 6 -0.000000084 0.000001048 0.000000973 20 6 -0.000000131 -0.000000937 -0.000000641 21 6 -0.000001038 -0.000001421 -0.000000703 22 6 -0.000001035 -0.000000754 -0.000000225 23 6 -0.000000291 0.000000446 0.000000270 24 6 0.000000624 0.000000931 0.000000459 25 6 0.000000680 0.000000265 0.000000021 26 6 0.000000561 0.000000348 0.000000060 27 6 0.000001448 0.000001545 0.000000684 28 6 0.000001780 0.000001964 0.000000986 29 6 0.000001508 0.000001207 0.000000444 30 6 0.000000761 0.000000041 -0.000000191 31 6 0.000000291 -0.000000397 -0.000000170 32 1 -0.000003213 0.000003127 0.000002990 33 1 -0.000002278 0.000000979 0.000001168 34 1 0.000000589 0.000000568 0.000000151 35 1 0.000000428 -0.000001916 -0.000001561 36 1 -0.000000934 -0.000003522 -0.000002234 37 1 -0.000001683 -0.000002304 -0.000001185 38 1 -0.000001691 -0.000001143 -0.000000351 39 1 0.000001242 0.000001844 0.000000982 40 1 0.000001285 0.000000649 0.000000143 41 1 0.000001675 0.000002136 0.000001038 42 1 0.000001776 0.000001590 0.000000650 43 1 0.000000428 -0.000000549 -0.000000508 44 1 -0.000001914 -0.000000955 -0.000000336 45 1 -0.000001854 -0.000000756 -0.000000063 46 1 0.000002949 -0.000000329 -0.000000971 47 1 0.000002983 -0.000001893 -0.000002074 48 1 0.000002918 -0.000000802 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000075 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.64D-11 DEPred=-1.15D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.57247446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 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0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000021 0.000004 NO Predicted change in Energy=-1.413126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996092 7.974776 6.693965 2 9 0 -2.038126 10.787592 2.824722 3 9 0 2.440932 9.512460 0.035158 4 8 0 1.047962 8.396765 4.481095 5 7 0 1.087956 11.138976 5.108312 6 7 0 2.083365 10.848618 5.971082 7 7 0 2.747635 12.428198 4.491610 8 7 0 -0.526358 7.362093 6.472249 9 7 0 3.815205 4.285646 11.925235 10 6 0 3.051671 11.648942 5.561540 11 6 0 1.503465 12.072335 4.231501 12 6 0 -0.148074 10.400036 5.135555 13 6 0 -0.088709 9.166190 4.191892 14 6 0 -1.387577 8.313198 4.362778 15 6 0 -1.368414 7.090125 3.438877 16 6 0 -1.515887 7.867165 5.790906 17 6 0 -2.201044 7.294995 8.054197 18 6 0 -0.886087 7.039119 7.760468 19 6 0 3.019308 4.756747 11.220323 20 6 0 0.115068 6.461043 8.663559 21 6 0 -0.087291 6.431100 10.051183 22 6 0 0.859972 5.870671 10.893294 23 6 0 2.038734 5.334207 10.354923 24 6 0 2.256685 5.368035 8.970774 25 6 0 1.300311 5.927630 8.137035 26 6 0 0.048401 9.649376 2.757045 27 6 0 1.189582 9.340260 2.017442 28 6 0 1.330587 9.824671 0.724669 29 6 0 0.366463 10.621253 0.122429 30 6 0 -0.777361 10.936652 0.850037 31 6 0 -0.915591 10.450055 2.140772 32 1 0 4.011472 11.675293 6.058976 33 1 0 0.873615 12.455460 3.441218 34 1 0 0.878915 7.970454 5.343519 35 1 0 -2.246656 8.942993 4.115824 36 1 0 -2.738725 7.100999 8.971612 37 1 0 -0.983942 6.867184 10.480744 38 1 0 0.701003 5.852531 11.966626 39 1 0 3.171287 4.953779 8.558875 40 1 0 1.460944 5.950293 7.064518 41 1 0 1.965232 8.729720 2.462900 42 1 0 0.512641 10.983705 -0.889366 43 1 0 -1.563618 11.555354 0.430274 44 1 0 -0.969551 11.061141 4.855768 45 1 0 -0.295176 10.072933 6.166291 46 1 0 -0.483405 6.483236 3.642192 47 1 0 -2.259527 6.476113 3.593537 48 1 0 -1.340560 7.402900 2.391823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240704 4.790773 0.000000 5 N 5.404248 3.887241 5.496635 2.813312 0.000000 6 N 5.880681 5.185556 6.094946 3.050197 1.348895 7 N 7.594322 5.326688 5.334375 4.375094 2.190194 8 N 2.554237 5.227231 7.407093 2.741117 4.327953 9 N 9.347172 12.623633 13.060711 8.942827 10.043728 10 C 7.166402 5.842784 5.956380 3.969744 2.078860 11 C 6.565038 4.021500 5.004109 3.712088 1.346330 12 C 4.052373 3.010389 5.788333 2.423204 1.440328 13 C 4.016555 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985206 5.901187 2.439843 3.830027 15 C 3.745337 3.807488 5.653683 2.938095 5.021351 16 C 1.737269 4.195220 7.175796 2.927354 4.236824 17 C 1.715935 6.290642 9.527334 4.953483 5.854225 18 C 2.542637 6.303954 8.767376 4.042033 5.266840 19 C 8.187104 11.508034 12.167960 7.909054 9.045421 20 C 3.981206 7.579399 9.442992 4.702160 5.955615 21 C 4.702656 8.660630 10.779956 6.014858 6.926563 22 C 6.077076 9.883164 11.561193 6.894403 7.827710 23 C 6.762003 10.152050 11.140786 6.697965 7.882021 24 C 6.290519 9.251538 9.851672 5.549003 7.041897 25 C 4.973162 7.936313 8.932661 4.418846 6.031284 26 C 5.250958 2.377753 3.626516 2.353829 2.971202 27 C 6.422950 3.628301 2.350528 2.641936 3.577595 28 C 7.600971 4.084809 1.343788 4.028589 4.582859 29 C 7.841919 3.621063 2.353818 4.940724 5.064348 30 C 6.917151 2.347579 3.612445 4.792433 4.653305 31 C 5.584537 1.357130 4.071725 3.680850 3.646245 32 H 7.950030 6.917084 6.590208 4.692637 3.120632 33 H 6.755111 3.411757 4.766443 4.193417 2.135012 34 H 4.103584 4.773859 5.744247 0.976776 3.184110 35 H 2.854104 2.261189 6.240962 3.359508 4.114245 36 H 2.453039 7.201810 10.606800 6.015210 6.773023 37 H 4.428905 8.665770 11.306525 6.516443 7.169658 38 H 6.780368 10.743932 12.600888 7.913702 8.667913 39 H 7.116240 9.698034 9.693748 5.743775 7.382636 40 H 4.909278 7.322488 7.941116 3.581879 5.557724 41 H 6.564038 4.515820 2.594784 2.241731 3.684066 42 H 8.880979 4.509914 2.595691 5.985039 6.027209 43 H 7.355702 2.558906 4.512865 5.762481 5.393353 44 H 4.124497 2.311240 6.104760 3.362981 2.074409 45 H 3.460585 3.835973 6.737300 2.730100 2.041769 46 H 4.225117 4.648967 5.544244 2.590451 5.127826 47 H 3.521531 4.385083 6.631424 3.926341 5.936538 48 H 4.645025 3.482835 4.929888 3.325336 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383797 6.348809 0.000000 9 N 9.029054 11.076987 7.618973 0.000000 10 C 1.321310 1.358097 5.657628 9.762056 0.000000 11 C 2.204520 1.319944 5.597099 11.187949 2.084516 12 C 2.424593 3.593499 3.340501 9.959573 3.461156 13 C 3.273222 4.333055 2.940465 9.943081 4.231073 14 C 4.589383 5.835221 2.469042 10.024015 5.680770 15 C 5.696763 6.822399 3.159806 10.332148 6.695197 16 C 4.677193 6.377210 1.303263 8.881318 5.934394 17 C 5.943380 7.970648 2.304699 7.761210 7.263691 18 C 5.150906 7.275406 1.375945 6.857772 6.449162 19 C 8.095766 10.207867 6.473313 1.162879 8.917692 20 C 5.511301 7.742254 2.454619 5.390909 6.720153 21 C 6.393234 8.655105 3.724016 4.831617 7.565438 22 C 7.106675 9.356602 4.867431 3.508648 8.162081 23 C 7.044770 9.230692 5.076138 2.592529 7.992399 24 C 6.250199 8.375551 4.238422 3.511323 7.190596 25 C 5.433291 7.592184 2.857607 4.834383 6.514127 26 C 3.988646 4.244577 4.400540 11.270055 4.569802 27 C 4.324958 4.252574 5.167485 11.428359 4.621473 28 C 5.398147 4.793351 6.522822 12.739969 5.448432 29 C 6.099687 5.293843 7.193015 13.832569 6.152269 30 C 5.866567 5.283120 6.667064 13.710856 6.112864 31 C 4.880969 4.781078 5.333733 12.494642 5.373839 32 H 2.099694 2.149602 6.274264 9.437076 1.081367 33 H 3.231973 2.148492 6.090112 12.139908 3.144864 34 H 3.182509 4.908090 1.902348 8.094356 4.277812 35 H 5.081581 6.101705 3.318344 10.928126 6.122461 36 H 6.804438 8.862822 3.348067 7.720369 8.114251 37 H 6.752573 8.984390 4.064769 5.637615 7.959268 38 H 7.925804 10.163856 5.828668 3.486416 8.952606 39 H 6.529118 8.519921 4.881246 3.491907 7.336452 40 H 5.057331 7.087925 2.508651 5.651563 6.104421 41 H 4.100126 4.290287 4.914602 10.616402 4.393607 42 H 7.039259 6.003054 8.269763 14.831889 6.964439 43 H 6.670870 5.986919 7.427302 14.625817 6.902140 44 H 3.257205 3.977302 4.061082 10.898559 4.124785 45 H 2.509432 4.196489 2.737830 9.140753 3.748455 46 H 5.573921 6.819362 2.963690 9.587296 6.547150 47 H 6.605470 7.829784 3.475028 10.541239 7.670725 48 H 6.033848 6.809997 4.161065 11.277638 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952259 2.506222 1.501652 2.481447 17 C 7.152578 4.730162 4.783381 3.914721 4.694297 18 C 6.595213 4.327886 4.230246 3.663205 4.348723 19 C 10.230310 8.882760 8.860125 8.893532 9.232966 20 C 7.284050 5.294499 5.230216 4.917839 5.467519 21 C 8.259705 6.318192 6.466221 6.131149 6.767436 22 C 9.124374 7.394786 7.527897 7.325644 7.875348 23 C 9.120591 7.595166 7.562610 7.517965 7.907187 24 C 8.244737 6.768516 6.539463 6.571778 6.834386 25 C 7.283671 5.577555 5.289783 5.211593 5.526860 26 C 3.187784 2.501880 1.520215 2.534913 3.003669 27 C 3.530554 3.554585 2.528351 3.632796 3.691468 28 C 4.168903 4.687579 3.803897 4.786314 4.704176 29 C 4.503653 5.044315 4.345677 5.136568 5.145628 30 C 4.233940 4.364588 3.844056 4.426536 4.674100 31 C 3.585355 3.091975 2.557173 3.118692 3.630325 32 H 3.128483 4.447562 5.156848 6.582591 7.538691 33 H 1.080761 2.852963 3.508400 4.808388 5.814940 34 H 4.295588 2.645907 1.921542 2.493253 3.074594 35 H 4.885649 2.750795 2.170792 1.093455 2.159325 36 H 8.073352 5.684228 5.842374 4.953421 5.699915 37 H 8.504929 6.461483 6.755482 6.299475 7.055878 38 H 9.958015 8.250107 8.488256 8.260482 8.862090 39 H 8.495977 7.238715 6.887854 7.048132 7.168489 40 H 6.745902 5.109800 4.582074 4.582226 4.738118 41 H 3.809759 3.794616 2.720036 3.876127 3.841094 42 H 5.328239 6.089080 5.429932 6.190917 6.118172 43 H 4.911578 5.047593 4.693957 5.099721 5.387771 44 H 2.743726 1.090947 2.192590 2.822937 4.235049 45 H 3.313024 1.091353 2.182444 2.746392 4.181839 46 H 5.960954 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715212 3.508133 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720223 10.217201 6.712438 27 C 4.871201 7.219548 6.525795 10.442677 7.322250 28 C 6.131965 8.520192 7.885139 11.776858 8.707322 29 C 6.577223 8.976025 8.528786 12.829391 9.503759 30 C 5.863391 8.196857 7.934522 12.654990 9.048681 31 C 4.511669 6.824616 6.573914 11.416455 7.715000 32 H 6.717544 7.858961 6.955233 8.688508 7.011007 33 H 5.681831 7.573870 7.147673 11.152967 7.986318 34 H 2.438421 4.158145 3.134367 7.031787 3.726185 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409379 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118912 6.249191 9.674092 6.856980 42 H 7.645508 10.047786 9.609154 13.845684 10.576905 43 H 6.507027 8.756779 8.636387 13.551732 9.826341 44 H 3.372602 5.092187 4.961946 9.806321 6.069313 45 H 2.548816 3.861796 3.477730 8.049279 4.410261 46 H 2.756492 4.803647 4.175087 8.525130 5.056954 47 H 2.704895 4.535579 4.423418 9.433461 5.598576 48 H 3.435119 5.728399 5.400114 10.195734 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973717 9.007542 8.961577 7.862368 6.660553 27 C 8.639133 9.535588 9.288870 8.078744 7.007690 28 C 10.025496 10.920464 10.649297 9.418997 8.374426 29 C 10.786261 11.782322 11.638439 10.462430 9.334670 30 C 10.268266 11.367147 11.386863 10.303461 9.083356 31 C 8.911379 10.036435 10.117916 9.085108 7.830563 32 H 7.761387 8.185122 7.909249 7.165148 6.686131 33 H 8.994882 9.944500 9.993451 9.095080 8.052660 34 H 5.046313 5.933756 5.780065 4.672025 3.486322 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940125 4.261125 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190150 8.970358 8.591795 7.330641 6.363147 42 H 11.865149 12.848924 12.675955 11.480410 10.375945 43 H 10.999974 12.151716 12.254725 11.216853 9.963310 44 H 7.014841 8.169446 8.490480 7.730028 6.501686 45 H 5.329030 6.429459 6.741462 6.042615 4.859316 46 H 6.421432 7.399890 7.262383 6.094715 4.867644 47 H 6.813357 7.961425 8.092919 7.109057 5.797988 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541933 5.454304 6.250342 7.045544 7.114180 33 H 3.003861 3.439686 3.809135 3.825686 3.427349 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272080 8.294961 9.591129 10.017106 9.193431 37 H 8.274168 9.081178 10.453936 11.100059 10.457235 38 H 9.982901 10.554110 11.939677 12.772534 12.313099 39 H 8.090877 8.121497 9.406835 10.543288 10.526765 40 H 5.850882 6.085926 7.431116 8.438504 8.276084 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726526 3.959720 4.887277 4.937908 4.012271 45 H 3.452594 4.467019 5.684715 6.104644 5.407501 46 H 3.330277 3.687993 4.792463 5.498562 5.264547 47 H 4.011964 4.752239 5.686138 6.010540 5.442428 48 H 2.666318 3.208605 3.972330 4.292071 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413227 0.000000 33 H 2.985643 4.160225 0.000000 34 H 4.430153 4.904144 4.871761 0.000000 35 H 2.818475 7.099681 4.746431 3.496034 0.000000 36 H 7.823067 8.658682 8.503206 5.196762 5.216680 37 H 9.077266 8.223387 9.177923 5.574811 6.812902 38 H 10.968045 8.931075 10.784761 6.955775 8.937267 39 H 9.386355 7.220399 9.367226 4.969287 8.062793 40 H 7.080894 6.347593 7.469301 2.716919 5.603334 41 H 3.370826 5.078904 4.003733 3.170889 4.529641 42 H 3.392104 7.810223 4.588063 6.932726 6.068786 43 H 2.137154 7.923276 3.976943 6.554193 4.568835 44 H 2.783440 5.160958 2.709675 3.634153 2.581679 45 H 4.090469 4.596334 3.803752 2.544771 3.047860 46 H 4.263415 7.280263 6.127753 2.638607 3.063296 47 H 4.439472 8.510893 6.752213 3.891697 2.521596 48 H 3.086873 7.768243 5.615351 3.736400 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743712 10.009861 7.271397 5.399483 42 H 11.085382 12.184618 13.843445 11.519448 9.460381 43 H 9.704464 11.105265 13.066680 11.492357 9.196624 44 H 5.979370 7.016397 8.971325 8.255871 6.075084 45 H 4.761634 5.419016 7.242104 6.629221 4.570223 46 H 5.819864 6.867586 8.431893 6.314252 3.972007 47 H 5.435422 7.015246 8.902933 7.514375 5.115282 48 H 6.733471 8.114481 9.912037 8.024181 5.638490 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446830 5.933756 4.492456 0.000000 45 H 4.541891 7.159914 6.058746 1.774487 0.000000 46 H 3.526081 6.463850 6.099973 4.760916 4.392315 47 H 4.919927 6.935397 6.024053 4.927448 4.838890 48 H 3.562831 5.198339 4.597859 4.426217 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3698440521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3154671247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000008 -0.000007 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2247 849. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000140 -0.000003145 -0.000002178 2 9 -0.000000488 -0.000001436 -0.000001114 3 9 0.000002464 0.000003115 0.000001567 4 8 0.000000695 0.000001149 0.000000169 5 7 -0.000002309 0.000001110 0.000001247 6 7 -0.000002284 0.000001068 0.000001343 7 7 -0.000003165 0.000002621 0.000002604 8 7 0.000000429 -0.000001062 -0.000000688 9 7 -0.000000231 0.000001648 0.000001257 10 6 -0.000002756 0.000002482 0.000002437 11 6 -0.000002151 0.000000864 0.000001159 12 6 -0.000001494 -0.000000210 0.000000242 13 6 0.000000380 -0.000000073 -0.000000100 14 6 0.000000838 -0.000001405 -0.000001071 15 6 0.000002510 -0.000001055 -0.000001390 16 6 0.000000070 -0.000001789 -0.000001371 17 6 -0.000000502 -0.000002949 -0.000001846 18 6 -0.000000126 -0.000001550 -0.000001029 19 6 -0.000000320 0.000001098 0.000000775 20 6 -0.000000195 -0.000000889 -0.000000531 21 6 -0.000000974 -0.000001390 -0.000000782 22 6 -0.000001086 -0.000000719 -0.000000307 23 6 -0.000000197 0.000000421 0.000000410 24 6 0.000000610 0.000000924 0.000000484 25 6 0.000000581 0.000000262 0.000000015 26 6 0.000000822 0.000000346 0.000000102 27 6 0.000001409 0.000001511 0.000000749 28 6 0.000001842 0.000001935 0.000000822 29 6 0.000001418 0.000001238 0.000000552 30 6 0.000000730 0.000000034 -0.000000125 31 6 0.000000424 -0.000000316 -0.000000535 32 1 -0.000003154 0.000003148 0.000003029 33 1 -0.000002206 0.000000872 0.000001268 34 1 0.000000530 0.000000439 0.000000302 35 1 0.000000502 -0.000002079 -0.000001480 36 1 -0.000000912 -0.000003530 -0.000002252 37 1 -0.000001641 -0.000002295 -0.000001210 38 1 -0.000001681 -0.000001126 -0.000000372 39 1 0.000001261 0.000001811 0.000000967 40 1 0.000001295 0.000000639 0.000000108 41 1 0.000001709 0.000002103 0.000001112 42 1 0.000001784 0.000001569 0.000000681 43 1 0.000000463 -0.000000580 -0.000000505 44 1 -0.000001849 -0.000001099 -0.000000143 45 1 -0.000001782 -0.000000692 -0.000000011 46 1 0.000002964 -0.000000315 -0.000000965 47 1 0.000003001 -0.000001892 -0.000002089 48 1 0.000002918 -0.000000808 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000551 RMS 0.000000084 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= -2.64D-11 DEPred=-1.41D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.01811021D-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= 2.83018570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90090 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 -0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00001 0.00001 0.01010 D9 3.05678 0.00000 0.00000 0.00001 0.00001 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00001 -0.00001 -0.01234 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00001 -0.00001 -3.04851 D13 0.09834 0.00000 0.00000 -0.00000 -0.00000 0.09834 D14 -1.57562 0.00000 0.00000 0.00000 0.00000 -1.57562 D15 2.56755 0.00000 0.00000 0.00000 0.00000 2.56756 D16 0.51697 0.00000 0.00000 0.00000 0.00000 0.51698 D17 1.45052 -0.00000 0.00000 0.00000 0.00000 1.45052 D18 -0.68949 -0.00000 0.00000 0.00000 0.00000 -0.68949 D19 -2.74007 -0.00000 0.00000 0.00000 0.00000 -2.74006 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12896 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00847 0.00000 0.00000 0.00001 0.00001 0.00848 D25 -3.13862 -0.00000 0.00000 0.00000 0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 -3.13913 -0.00000 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D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.787681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974800 6.693976 2 9 0 -2.038125 10.787588 2.824715 3 9 0 2.440945 9.512462 0.035169 4 8 0 1.047968 8.396770 4.481100 5 7 0 1.087947 11.138990 5.108303 6 7 0 2.083371 10.848639 5.971058 7 7 0 2.747599 12.428240 4.491589 8 7 0 -0.526357 7.362084 6.472251 9 7 0 3.815190 4.285607 11.925231 10 6 0 3.051660 11.648982 5.561511 11 6 0 1.503434 12.072356 4.231490 12 6 0 -0.148074 10.400036 5.135560 13 6 0 -0.088706 9.166192 4.191896 14 6 0 -1.387572 8.313194 4.362780 15 6 0 -1.368401 7.090119 3.438882 16 6 0 -1.515884 7.867164 5.790909 17 6 0 -2.201038 7.295014 8.054207 18 6 0 -0.886084 7.039121 7.760473 19 6 0 3.019296 4.756715 11.220320 20 6 0 0.115067 6.461038 8.663562 21 6 0 -0.087282 6.431112 10.051188 22 6 0 0.859977 5.870674 10.893297 23 6 0 2.038726 5.334185 10.354922 24 6 0 2.256668 5.367995 8.970771 25 6 0 1.300297 5.927599 8.137034 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189590 9.340263 2.017450 28 6 0 1.330598 9.824671 0.724676 29 6 0 0.366473 10.621249 0.122432 30 6 0 -0.777354 10.936646 0.850035 31 6 0 -0.915587 10.450053 2.140771 32 1 0 4.011466 11.675346 6.058937 33 1 0 0.873569 12.455475 3.441215 34 1 0 0.878919 7.970453 5.343520 35 1 0 -2.246652 8.942984 4.115822 36 1 0 -2.738716 7.101026 8.971625 37 1 0 -0.983922 6.867216 10.480750 38 1 0 0.701016 5.852547 11.966630 39 1 0 3.171259 4.953720 8.558869 40 1 0 1.460923 5.950250 7.064516 41 1 0 1.965240 8.729725 2.462912 42 1 0 0.512654 10.983700 -0.889364 43 1 0 -1.563611 11.555346 0.430268 44 1 0 -0.969562 11.061132 4.855784 45 1 0 -0.295160 10.072931 6.166297 46 1 0 -0.483390 6.483233 3.642202 47 1 0 -2.259512 6.476104 3.593540 48 1 0 -1.340544 7.402892 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240706 4.790768 0.000000 5 N 5.404234 3.887234 5.496625 2.813316 0.000000 6 N 5.880681 5.185551 6.094916 3.050196 1.348895 7 N 7.594308 5.326666 5.334368 4.375112 2.190194 8 N 2.554236 5.227240 7.407093 2.741123 4.327972 9 N 9.347171 12.623646 13.060709 8.942833 10.043765 10 C 7.166399 5.842771 5.956353 3.969755 2.078860 11 C 6.565017 4.021478 5.004108 3.712100 1.346330 12 C 4.052355 3.010398 5.788333 2.423202 1.440328 13 C 4.016548 2.880685 4.878260 1.402738 2.473105 14 C 2.852418 2.985212 5.901187 2.439844 3.830029 15 C 3.745350 3.807494 5.653682 2.938094 5.021351 16 C 1.737269 4.195226 7.175796 2.927357 4.236830 17 C 1.715935 6.290644 9.527332 4.953483 5.854222 18 C 2.542637 6.303960 8.767375 4.042036 5.266851 19 C 8.187102 11.508046 12.167959 7.909060 9.045457 20 C 3.981205 7.579407 9.442990 4.702164 5.955635 21 C 4.702655 8.660634 10.779948 6.014855 6.926571 22 C 6.077075 9.883170 11.561186 6.894401 7.827725 23 C 6.762002 10.152061 11.140785 6.697971 7.882053 24 C 6.290518 9.251553 9.851677 5.549016 7.041942 25 C 4.973160 7.936327 8.932666 4.418860 6.031326 26 C 5.250954 2.377754 3.626516 2.353827 2.971194 27 C 6.422946 3.628302 2.350528 2.641932 3.577586 28 C 7.600969 4.084810 1.343788 4.028585 4.582848 29 C 7.841917 3.621063 2.353818 4.940721 5.064335 30 C 6.917148 2.347579 3.612445 4.792432 4.653293 31 C 5.584533 1.357130 4.071725 3.680850 3.646235 32 H 7.950034 6.917070 6.590173 4.692648 3.120632 33 H 6.755080 3.411727 4.766460 4.193430 2.135012 34 H 4.103582 4.773864 5.744241 0.976776 3.184124 35 H 2.854103 2.261196 6.240962 3.359508 4.114245 36 H 2.453039 7.201810 10.606798 6.015209 6.773016 37 H 4.428904 8.665768 11.306512 6.516434 7.169650 38 H 6.780367 10.743935 12.600877 7.913698 8.667920 39 H 7.116239 9.698053 9.693759 5.743794 7.382693 40 H 4.909277 7.322506 7.941128 3.581903 5.557778 41 H 6.564034 4.515821 2.594784 2.241725 3.684060 42 H 8.880977 4.509914 2.595691 5.985035 6.027196 43 H 7.355700 2.558905 4.512865 5.762481 5.393341 44 H 4.124460 2.311254 6.104775 3.362980 2.074409 45 H 3.460575 3.835992 6.737294 2.730091 2.041768 46 H 4.225130 4.648974 5.544245 2.590450 5.127828 47 H 3.521552 4.385088 6.631423 3.926340 5.936539 48 H 4.645036 3.482841 4.929887 3.325333 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383827 6.348838 0.000000 9 N 9.029107 11.077060 7.618972 0.000000 10 C 1.321310 1.358097 5.657663 9.762131 0.000000 11 C 2.204519 1.319944 5.597117 11.187999 2.084516 12 C 2.424593 3.593499 3.340507 9.959585 3.461156 13 C 3.273219 4.333059 2.940469 9.943087 4.231075 14 C 4.589389 5.835224 2.469041 10.024014 5.680777 15 C 5.696764 6.822403 3.159799 10.332135 6.695202 16 C 4.677209 6.377220 1.303263 8.881318 5.934411 17 C 5.943393 7.970650 2.304699 7.761208 7.263705 18 C 5.150932 7.275428 1.375945 6.857772 6.449192 19 C 8.095817 10.207935 6.473313 1.162879 8.917764 20 C 5.511338 7.742292 2.454619 5.390909 6.720198 21 C 6.393258 8.655127 3.724015 4.831617 7.565469 22 C 7.106706 9.356637 4.867430 3.508648 8.162124 23 C 7.044819 9.230753 5.076137 2.592529 7.992465 24 C 6.250262 8.375628 4.238422 3.511323 7.190679 25 C 5.433350 7.592251 2.857607 4.834383 6.514201 26 C 3.988630 4.244568 4.400544 11.270061 4.569789 27 C 4.324935 4.252571 5.167486 11.428361 4.621456 28 C 5.398120 4.793339 6.522824 12.739971 5.448407 29 C 6.099661 5.293819 7.193017 13.832573 6.152239 30 C 5.866546 5.283092 6.667069 13.710863 6.112837 31 C 4.880955 4.781057 5.333738 12.494651 5.373820 32 H 2.099694 2.149602 6.274304 9.437169 1.081367 33 H 3.231972 2.148492 6.090123 12.139951 3.144864 34 H 3.182526 4.908118 1.902353 8.094362 4.277839 35 H 5.081587 6.101701 3.318345 10.928127 6.122463 36 H 6.804450 8.862820 3.348067 7.720367 8.114261 37 H 6.752581 8.984391 4.064767 5.637615 7.959279 38 H 7.925827 10.163881 5.828667 3.486416 8.952639 39 H 6.529192 8.520018 4.881246 3.491907 7.336552 40 H 5.057402 7.088007 2.508652 5.651563 6.104508 41 H 4.100103 4.290295 4.914601 10.616402 4.393596 42 H 7.039231 6.003027 8.269765 14.831892 6.964405 43 H 6.670852 5.986886 7.427307 14.625826 6.902112 44 H 3.257206 3.977300 4.061077 10.898562 4.124785 45 H 2.509433 4.196488 2.737836 9.140755 3.748454 46 H 5.573922 6.819374 2.963681 9.587279 6.547159 47 H 6.605475 7.829788 3.475020 10.541222 7.670732 48 H 6.033842 6.809995 4.161059 11.277625 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952257 2.506223 1.501652 2.481448 17 C 7.152571 4.730150 4.783377 3.914721 4.694304 18 C 6.595223 4.327883 4.230246 3.663204 4.348721 19 C 10.230356 8.882770 8.860131 8.893531 9.232954 20 C 7.284073 5.294501 5.230218 4.917838 5.467513 21 C 8.259715 6.318184 6.466217 6.131147 6.767432 22 C 9.124394 7.394783 7.527896 7.325642 7.875342 23 C 9.120631 7.595175 7.562615 7.517964 7.907176 24 C 8.244792 6.768535 6.539474 6.571777 6.834371 25 C 7.283720 5.577572 5.289794 5.211592 5.526846 26 C 3.187776 2.501882 1.520215 2.534915 3.003671 27 C 3.530553 3.554585 2.528350 3.632796 3.691468 28 C 4.168897 4.687581 3.803897 4.786315 4.704177 29 C 4.503637 5.044319 4.345678 5.136570 5.145630 30 C 4.233918 4.364593 3.844058 4.426539 4.674103 31 C 3.585336 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156850 6.582600 7.538698 33 H 1.080761 2.852962 3.508401 4.808382 5.814936 34 H 4.295607 2.645909 1.921543 2.493251 3.074586 35 H 4.885641 2.750799 2.170793 1.093454 2.159325 36 H 8.073341 5.684213 5.842369 4.953422 5.699923 37 H 8.504921 6.461464 6.755471 6.299471 7.055878 38 H 9.958027 8.250099 8.488251 8.260479 8.862086 39 H 8.496048 7.238742 6.887870 7.048133 7.168472 40 H 6.745964 5.109827 4.582093 4.582227 4.738100 41 H 3.809766 3.794613 2.720034 3.876126 3.841092 42 H 5.328223 6.089084 5.429933 6.190919 6.118174 43 H 4.911553 5.047600 4.693958 5.099725 5.387775 44 H 2.743725 1.090947 2.192590 2.822932 4.235048 45 H 3.313023 1.091353 2.182444 2.746400 4.181843 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715214 3.508134 2.174146 1.093167 48 H 5.768575 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411234 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850662 6.217950 5.720224 10.217206 6.712440 27 C 4.871201 7.219545 6.525794 10.442680 7.322250 28 C 6.131966 8.520190 7.885138 11.776860 8.707322 29 C 6.577225 8.976024 8.528787 12.829394 9.503760 30 C 5.863394 8.196857 7.934524 12.654996 9.048684 31 C 4.511671 6.824615 6.573916 11.416463 7.715004 32 H 6.717565 7.858983 6.955271 8.688597 7.011063 33 H 5.681826 7.573854 7.147675 11.153005 7.986333 34 H 2.438423 4.158145 3.134370 7.031793 3.726189 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762713 4.024653 2.679261 4.596060 2.151553 41 H 4.892628 7.118908 6.249188 9.674092 6.856978 42 H 7.645509 10.047785 9.609154 13.845687 10.576906 43 H 6.507030 8.756779 8.636390 13.551740 9.826345 44 H 3.372588 5.092159 4.961930 9.806323 6.069304 45 H 2.548821 3.861786 3.477727 8.049281 4.410259 46 H 2.756493 4.803654 4.175084 8.525114 5.056946 47 H 2.704896 4.535590 4.423417 9.433446 5.598569 48 H 3.435119 5.728404 5.400112 10.195721 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961582 7.862379 6.660564 27 C 8.639126 9.535583 9.288872 8.078752 7.007698 28 C 10.025490 10.920459 10.649298 9.419005 8.374433 29 C 10.786257 11.782319 11.638442 10.462438 9.334678 30 C 10.268264 11.367147 11.386868 10.303471 9.083366 31 C 8.911378 10.036436 10.117922 9.085120 7.830574 32 H 7.761429 8.185177 7.909331 7.165247 6.686218 33 H 8.994883 9.944512 9.993483 9.095126 8.052700 34 H 5.046310 5.933756 5.780071 4.672037 3.486335 35 H 6.797127 8.063770 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190141 8.970350 8.591794 7.330648 6.363153 42 H 11.865144 12.848921 12.675957 11.480418 10.375953 43 H 10.999973 12.151718 12.254731 11.216864 9.963320 44 H 7.014821 8.169432 8.490479 7.730037 6.501693 45 H 5.329018 6.429450 6.741462 6.042625 4.859327 46 H 6.421426 7.399881 7.262369 6.094696 4.867626 47 H 6.813356 7.961420 8.092906 7.109036 5.797968 48 H 7.821816 8.914312 8.894373 7.769377 6.492913 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396482 2.382983 2.727961 2.397223 1.386319 32 H 5.541919 5.454284 6.250311 7.045508 7.114150 33 H 3.003858 3.439698 3.809145 3.825683 3.427331 34 H 3.193489 3.610490 4.997585 5.877847 5.633201 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272077 8.294957 9.591127 10.017104 9.193430 37 H 8.274158 9.081165 10.453924 11.100049 10.457228 38 H 9.982896 10.554101 11.939668 12.772528 12.313096 39 H 8.090892 8.121511 9.406848 10.543301 10.526779 40 H 5.850899 6.085941 7.431130 8.438518 8.276098 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726537 3.959731 4.887292 4.937926 4.012290 45 H 3.452595 4.467015 5.684713 6.104648 5.407510 46 H 3.330280 3.687994 4.792464 5.498565 5.264551 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666320 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413207 0.000000 33 H 2.985624 4.160225 0.000000 34 H 4.430154 4.904172 4.871777 0.000000 35 H 2.818478 7.099686 4.746416 3.496034 0.000000 36 H 7.823065 8.658701 8.503185 5.196761 5.216680 37 H 9.077260 8.223408 9.177906 5.574804 6.812900 38 H 10.968044 8.931120 10.784764 6.955772 8.937267 39 H 9.386372 7.220517 9.367289 4.969303 8.062795 40 H 7.080910 6.347691 7.469354 2.716942 5.603335 41 H 3.370826 5.078890 4.003753 3.170882 4.529639 42 H 3.392104 7.810182 4.588060 6.932723 6.068788 43 H 2.137154 7.923244 3.976918 6.554194 4.568839 44 H 2.783456 5.160957 2.709674 3.634152 2.581676 45 H 4.090479 4.596334 3.803751 2.544767 3.047876 46 H 4.263419 7.280273 6.127757 2.638596 3.063296 47 H 4.439475 8.510903 6.752205 3.891691 2.521595 48 H 3.086876 7.768240 5.615345 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326248 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194096 8.743697 10.009849 7.271410 5.399498 42 H 11.085381 12.184608 13.843439 11.519460 9.460393 43 H 9.704464 11.105260 13.066679 11.492372 9.196638 44 H 5.979338 7.016365 8.971305 8.255890 6.075102 45 H 4.761622 5.418995 7.242090 6.629237 4.570243 46 H 5.819872 6.867585 8.431886 6.314230 3.971984 47 H 5.435436 7.015252 8.902932 7.514348 5.115255 48 H 6.733479 8.114480 9.912032 8.024164 5.638474 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933776 4.492476 0.000000 45 H 4.541880 7.159918 6.058759 1.774487 0.000000 46 H 3.526080 6.463853 6.099977 4.760914 4.392313 47 H 4.919925 6.935399 6.024058 4.927445 4.838897 48 H 3.562828 5.198341 4.597864 4.426220 4.740101 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3692712612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3148943233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000009 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2422 2163. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000425 -0.000003364 -0.000002259 2 9 -0.000000237 -0.000001611 -0.000000823 3 9 0.000002553 0.000003069 0.000001511 4 8 0.000000730 0.000000541 0.000000731 5 7 -0.000001800 0.000000338 0.000000784 6 7 -0.000002546 0.000001908 0.000001945 7 7 -0.000002568 0.000002081 0.000002016 8 7 0.000000370 -0.000000930 -0.000000904 9 7 -0.000000276 0.000001634 0.000001226 10 6 -0.000002964 0.000002231 0.000002435 11 6 -0.000002722 0.000001872 0.000002007 12 6 -0.000001433 -0.000000536 -0.000000026 13 6 0.000000078 -0.000000098 -0.000000142 14 6 0.000000910 -0.000001190 -0.000001164 15 6 0.000002577 -0.000001064 -0.000001378 16 6 0.000000678 -0.000001621 -0.000001219 17 6 -0.000000545 -0.000002706 -0.000001862 18 6 -0.000000092 -0.000001667 -0.000001205 19 6 -0.000000421 0.000001255 0.000000675 20 6 -0.000000127 -0.000000946 -0.000000666 21 6 -0.000001011 -0.000001436 -0.000000646 22 6 -0.000000828 -0.000000856 -0.000000280 23 6 -0.000000177 0.000000381 0.000000354 24 6 0.000000600 0.000000923 0.000000678 25 6 0.000000738 0.000000233 0.000000049 26 6 0.000000522 0.000000355 0.000000021 27 6 0.000001445 0.000001554 0.000000678 28 6 0.000001770 0.000001957 0.000001002 29 6 0.000001517 0.000001215 0.000000429 30 6 0.000000743 0.000000050 -0.000000179 31 6 0.000000305 -0.000000441 -0.000000170 32 1 -0.000003181 0.000003135 0.000002981 33 1 -0.000002248 0.000000993 0.000001186 34 1 0.000000602 0.000000593 0.000000106 35 1 0.000000435 -0.000001910 -0.000001569 36 1 -0.000000950 -0.000003519 -0.000002216 37 1 -0.000001701 -0.000002299 -0.000001186 38 1 -0.000001712 -0.000001130 -0.000000410 39 1 0.000001180 0.000001878 0.000000981 40 1 0.000001275 0.000000654 0.000000153 41 1 0.000001663 0.000002151 0.000001015 42 1 0.000001776 0.000001593 0.000000644 43 1 0.000000429 -0.000000547 -0.000000510 44 1 -0.000001915 -0.000000953 -0.000000349 45 1 -0.000001850 -0.000000745 -0.000000105 46 1 0.000002937 -0.000000324 -0.000000975 47 1 0.000002980 -0.000001895 -0.000002074 48 1 0.000002916 -0.000000805 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000098 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= 9.09D-12 DEPred=-1.79D-11 R=-5.09D-01 Trust test=-5.09D-01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.47177166D-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= 2.83018567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.500599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996093 7.974773 6.693964 2 9 0 -2.038125 10.787593 2.824724 3 9 0 2.440929 9.512459 0.035155 4 8 0 1.047962 8.396764 4.481095 5 7 0 1.087957 11.138974 5.108313 6 7 0 2.083364 10.848615 5.971085 7 7 0 2.747640 12.428192 4.491612 8 7 0 -0.526358 7.362094 6.472249 9 7 0 3.815206 4.285652 11.925236 10 6 0 3.051673 11.648936 5.561543 11 6 0 1.503469 12.072333 4.231504 12 6 0 -0.148074 10.400036 5.135554 13 6 0 -0.088709 9.166190 4.191891 14 6 0 -1.387578 8.313198 4.362778 15 6 0 -1.368415 7.090125 3.438876 16 6 0 -1.515887 7.867165 5.790905 17 6 0 -2.201045 7.294993 8.054196 18 6 0 -0.886087 7.039118 7.760467 19 6 0 3.019309 4.756752 11.220324 20 6 0 0.115068 6.461044 8.663559 21 6 0 -0.087293 6.431098 10.051183 22 6 0 0.859970 5.870670 10.893294 23 6 0 2.038735 5.334211 10.354924 24 6 0 2.256688 5.368041 8.970775 25 6 0 1.300313 5.927635 8.137036 26 6 0 0.048400 9.649376 2.757044 27 6 0 1.189581 9.340260 2.017440 28 6 0 1.330585 9.824671 0.724667 29 6 0 0.366460 10.621253 0.122429 30 6 0 -0.777362 10.936653 0.850037 31 6 0 -0.915592 10.450056 2.140773 32 1 0 4.011474 11.675285 6.058980 33 1 0 0.873620 12.455459 3.441219 34 1 0 0.878914 7.970454 5.343518 35 1 0 -2.246656 8.942993 4.115824 36 1 0 -2.738726 7.100995 8.971610 37 1 0 -0.983945 6.867178 10.480743 38 1 0 0.701000 5.852527 11.966626 39 1 0 3.171291 4.953789 8.558877 40 1 0 1.460948 5.950300 7.064519 41 1 0 1.965231 8.729718 2.462897 42 1 0 0.512639 10.983706 -0.889367 43 1 0 -1.563619 11.555356 0.430275 44 1 0 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6.290642 9.527334 4.953484 5.854225 18 C 2.542637 6.303953 8.767377 4.042033 5.266839 19 C 8.187103 11.508032 12.167961 7.909052 9.045416 20 C 3.981206 7.579397 9.442993 4.702160 5.955612 21 C 4.702655 8.660630 10.779958 6.014859 6.926563 22 C 6.077075 9.883164 11.561196 6.894403 7.827708 23 C 6.762003 10.152048 11.140788 6.697965 7.882016 24 C 6.290519 9.251536 9.851673 5.549001 7.041890 25 C 4.973162 7.936311 8.932662 4.418844 6.031278 26 C 5.250959 2.377753 3.626516 2.353829 2.971204 27 C 6.422950 3.628301 2.350528 2.641937 3.577596 28 C 7.600971 4.084809 1.343788 4.028590 4.582861 29 C 7.841919 3.621063 2.353818 4.940725 5.064350 30 C 6.917151 2.347580 3.612445 4.792434 4.653307 31 C 5.584538 1.357130 4.071725 3.680850 3.646247 32 H 7.950030 6.917085 6.590212 4.692635 3.120632 33 H 6.755115 3.411760 4.766443 4.193417 2.135012 34 H 4.103584 4.773858 5.744249 0.976776 3.184108 35 H 2.854104 2.261188 6.240962 3.359508 4.114245 36 H 2.453039 7.201810 10.606801 6.015210 6.773023 37 H 4.428905 8.665770 11.306528 6.516445 7.169660 38 H 6.780368 10.743931 12.600891 7.913703 8.667912 39 H 7.116240 9.698031 9.693748 5.743772 7.382627 40 H 4.909279 7.322485 7.941115 3.581875 5.557716 41 H 6.564039 4.515820 2.594784 2.241732 3.684067 42 H 8.880979 4.509914 2.595691 5.985040 6.027211 43 H 7.355702 2.558906 4.512865 5.762482 5.393355 44 H 4.124502 2.311238 6.104758 3.362981 2.074409 45 H 3.460587 3.835971 6.737301 2.730100 2.041768 46 H 4.225115 4.648967 5.544244 2.590451 5.127826 47 H 3.521528 4.385083 6.631423 3.926341 5.936538 48 H 4.645023 3.482836 4.929888 3.325337 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383793 6.348805 0.000000 9 N 9.029047 11.076977 7.618973 0.000000 10 C 1.321310 1.358097 5.657624 9.762045 0.000000 11 C 2.204520 1.319944 5.597096 11.187942 2.084516 12 C 2.424593 3.593499 3.340500 9.959571 3.461156 13 C 3.273223 4.333055 2.940465 9.943080 4.231073 14 C 4.589382 5.835220 2.469042 10.024015 5.680769 15 C 5.696763 6.822398 3.159807 10.332149 6.695196 16 C 4.677192 6.377209 1.303263 8.881318 5.934392 17 C 5.943378 7.970647 2.304699 7.761209 7.263690 18 C 5.150902 7.275404 1.375945 6.857772 6.449158 19 C 8.095758 10.207858 6.473313 1.162879 8.917682 20 C 5.511297 7.742250 2.454619 5.390909 6.720147 21 C 6.393232 8.655103 3.724016 4.831616 7.565435 22 C 7.106671 9.356598 4.867432 3.508647 8.162076 23 C 7.044763 9.230685 5.076138 2.592529 7.992390 24 C 6.250190 8.375540 4.238422 3.511323 7.190585 25 C 5.433283 7.592174 2.857607 4.834383 6.514116 26 C 3.988648 4.244578 4.400540 11.270054 4.569804 27 C 4.324961 4.252575 5.167485 11.428359 4.621476 28 C 5.398151 4.793353 6.522823 12.739969 5.448436 29 C 6.099691 5.293846 7.193015 13.832569 6.152273 30 C 5.866569 5.283124 6.667064 13.710855 6.112868 31 C 4.880971 4.781081 5.333732 12.494641 5.373842 32 H 2.099694 2.149602 6.274259 9.437063 1.081367 33 H 3.231973 2.148492 6.090111 12.139902 3.144864 34 H 3.182507 4.908086 1.902347 8.094355 4.277809 35 H 5.081581 6.101706 3.318344 10.928125 6.122460 36 H 6.804437 8.862822 3.348067 7.720368 8.114250 37 H 6.752573 8.984391 4.064769 5.637614 7.959268 38 H 7.925802 10.163854 5.828668 3.486415 8.952603 39 H 6.529107 8.519908 4.881245 3.491906 7.336437 40 H 5.057321 7.087913 2.508651 5.651562 6.104408 41 H 4.100129 4.290286 4.914602 10.616403 4.393609 42 H 7.039263 6.003058 8.269763 14.831889 6.964443 43 H 6.670873 5.986924 7.427301 14.625816 6.902144 44 H 3.257205 3.977302 4.061082 10.898557 4.124785 45 H 2.509431 4.196489 2.737829 9.140752 3.748454 46 H 5.573921 6.819361 2.963691 9.587298 6.547149 47 H 6.605469 7.829784 3.475029 10.541240 7.670724 48 H 6.033849 6.809997 4.161066 11.277639 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744099 2.547242 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952259 2.506222 1.501652 2.481447 17 C 7.152579 4.730164 4.783382 3.914721 4.694296 18 C 6.595211 4.327886 4.230246 3.663205 4.348723 19 C 10.230303 8.882758 8.860124 8.893532 9.232968 20 C 7.284047 5.294499 5.230215 4.917839 5.467520 21 C 8.259705 6.318193 6.466222 6.131150 6.767436 22 C 9.124372 7.394787 7.527898 7.325644 7.875349 23 C 9.120585 7.595165 7.562609 7.517965 7.907188 24 C 8.244730 6.768513 6.539462 6.571778 6.834388 25 C 7.283664 5.577552 5.289782 5.211593 5.526862 26 C 3.187786 2.501880 1.520215 2.534913 3.003669 27 C 3.530556 3.554586 2.528351 3.632796 3.691467 28 C 4.168906 4.687579 3.803897 4.786314 4.704176 29 C 4.503656 5.044315 4.345677 5.136567 5.145628 30 C 4.233943 4.364587 3.844056 4.426536 4.674099 31 C 3.585358 3.091974 2.557173 3.118692 3.630325 32 H 3.128483 4.447562 5.156848 6.582590 7.538690 33 H 1.080761 2.852963 3.508401 4.808390 5.814941 34 H 4.295586 2.645906 1.921542 2.493253 3.074594 35 H 4.885651 2.750794 2.170792 1.093455 2.159325 36 H 8.073353 5.684230 5.842374 4.953421 5.699914 37 H 8.504931 6.461486 6.755484 6.299475 7.055878 38 H 9.958014 8.250109 8.488257 8.260482 8.862090 39 H 8.495967 7.238710 6.887851 7.048132 7.168492 40 H 6.745893 5.109795 4.582072 4.582226 4.738121 41 H 3.809759 3.794616 2.720036 3.876127 3.841093 42 H 5.328243 6.089079 5.429932 6.190917 6.118172 43 H 4.911582 5.047592 4.693956 5.099721 5.387770 44 H 2.743726 1.090947 2.192590 2.822938 4.235049 45 H 3.313023 1.091353 2.182444 2.746391 4.181838 46 H 5.960954 4.205223 2.766984 2.164610 1.092196 47 H 6.773834 4.715212 3.508133 2.174146 1.093167 48 H 5.768582 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720224 10.217200 6.712438 27 C 4.871201 7.219548 6.525796 10.442678 7.322250 28 C 6.131965 8.520192 7.885139 11.776859 8.707322 29 C 6.577223 8.976025 8.528787 12.829391 9.503759 30 C 5.863391 8.196857 7.934522 12.654989 9.048681 31 C 4.511668 6.824616 6.573913 11.416453 7.714999 32 H 6.717541 7.858959 6.955228 8.688496 7.011000 33 H 5.681832 7.573872 7.147672 11.152961 7.986316 34 H 2.438421 4.158145 3.134367 7.031786 3.726184 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024656 2.679262 4.596059 2.151553 41 H 4.892629 7.118913 6.249191 9.674093 6.856981 42 H 7.645507 10.047786 9.609154 13.845684 10.576905 43 H 6.507026 8.756779 8.636386 13.551731 9.826340 44 H 3.372604 5.092191 4.961947 9.806320 6.069314 45 H 2.548815 3.861797 3.477731 8.049277 4.410261 46 H 2.756492 4.803647 4.175088 8.525131 5.056955 47 H 2.704895 4.535578 4.423418 9.433463 5.598577 48 H 3.435119 5.728398 5.400114 10.195735 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007543 8.961577 7.862367 6.660552 27 C 8.639134 9.535590 9.288871 8.078744 7.007690 28 C 10.025498 10.920466 10.649298 9.418997 8.374426 29 C 10.786262 11.782323 11.638440 10.462430 9.334670 30 C 10.268267 11.367148 11.386862 10.303460 9.083355 31 C 8.911380 10.036435 10.117915 9.085107 7.830562 32 H 7.761383 8.185116 7.909238 7.165134 6.686119 33 H 8.994882 9.944499 9.993447 9.095074 8.052655 34 H 5.046313 5.933756 5.780065 4.672024 3.486320 35 H 6.797128 8.063771 8.385359 7.525353 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970360 8.591796 7.330641 6.363147 42 H 11.865150 12.848925 12.675955 11.480410 10.375945 43 H 10.999974 12.151716 12.254724 11.216851 9.963308 44 H 7.014843 8.169448 8.490479 7.730026 6.501684 45 H 5.329031 6.429460 6.741461 6.042613 4.859314 46 H 6.421433 7.399891 7.262385 6.094718 4.867646 47 H 6.813357 7.961425 8.092921 7.109060 5.797990 48 H 7.821820 8.914319 8.894386 7.769393 6.492927 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541935 5.454307 6.250346 7.045548 7.114184 33 H 3.003862 3.439687 3.809136 3.825689 3.427352 34 H 3.193491 3.610495 4.997590 5.877850 5.633201 35 H 2.759084 4.045832 5.007390 5.058867 4.098642 36 H 7.272081 8.294961 9.591130 10.017106 9.193431 37 H 8.274170 9.081180 10.453938 11.100061 10.457236 38 H 9.982903 10.554112 11.939679 12.772536 12.313100 39 H 8.090875 8.121496 9.406834 10.543286 10.526763 40 H 5.850880 6.085924 7.431115 8.438503 8.276082 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726526 3.959719 4.887275 4.937906 4.012269 45 H 3.452594 4.467020 5.684715 6.104644 5.407500 46 H 3.330277 3.687992 4.792463 5.498562 5.264547 47 H 4.011963 4.752238 5.686138 6.010540 5.442427 48 H 2.666318 3.208605 3.972330 4.292070 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413229 0.000000 33 H 2.985646 4.160225 0.000000 34 H 4.430153 4.904140 4.871760 0.000000 35 H 2.818474 7.099680 4.746434 3.496034 0.000000 36 H 7.823067 8.658680 8.503209 5.196762 5.216680 37 H 9.077268 8.223386 9.177926 5.574813 6.812902 38 H 10.968046 8.931070 10.784761 6.955776 8.937267 39 H 9.386353 7.220381 9.367218 4.969285 8.062792 40 H 7.080892 6.347578 7.469294 2.716916 5.603333 41 H 3.370826 5.078906 4.003733 3.170890 4.529641 42 H 3.392104 7.810228 4.588065 6.932727 6.068785 43 H 2.137154 7.923280 3.976947 6.554193 4.568835 44 H 2.783438 5.160958 2.709675 3.634153 2.581679 45 H 4.090467 4.596334 3.803752 2.544772 3.047859 46 H 4.263415 7.280261 6.127754 2.638608 3.063296 47 H 4.439472 8.510891 6.752214 3.891698 2.521596 48 H 3.086873 7.768243 5.615353 3.736401 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326243 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961625 2.480204 0.000000 41 H 8.194102 8.743715 10.009863 7.271396 5.399481 42 H 11.085382 12.184620 13.843447 11.519447 9.460379 43 H 9.704464 11.105266 13.066680 11.492355 9.196622 44 H 5.979374 7.016402 8.971327 8.255867 6.075081 45 H 4.761635 5.419019 7.242106 6.629217 4.570219 46 H 5.819863 6.867586 8.431893 6.314255 3.972011 47 H 5.435420 7.015244 8.902933 7.514378 5.115286 48 H 6.733470 8.114481 9.912037 8.024183 5.638492 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446830 5.933754 4.492454 0.000000 45 H 4.541893 7.159914 6.058745 1.774487 0.000000 46 H 3.526080 6.463850 6.099973 4.760916 4.392315 47 H 4.919926 6.935397 6.024053 4.927449 4.838889 48 H 3.562830 5.198339 4.597859 4.426217 4.740095 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738687 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3699093962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3155324752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000010 -0.000009 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1093 305. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2497 510. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000090 -0.000003110 -0.000002150 2 9 -0.000000529 -0.000001424 -0.000001154 3 9 0.000002455 0.000003116 0.000001575 4 8 0.000000725 0.000001227 0.000000026 5 7 -0.000002519 0.000001258 0.000001394 6 7 -0.000002178 0.000000882 0.000001203 7 7 -0.000003237 0.000002720 0.000002820 8 7 0.000000468 -0.000001070 -0.000000693 9 7 -0.000000248 0.000001660 0.000001241 10 6 -0.000002726 0.000002589 0.000002366 11 6 -0.000001941 0.000000625 0.000000951 12 6 -0.000001520 -0.000000152 0.000000293 13 6 0.000000407 -0.000000074 -0.000000079 14 6 0.000000821 -0.000001407 -0.000001078 15 6 0.000002506 -0.000001055 -0.000001392 16 6 -0.000000023 -0.000001817 -0.000001413 17 6 -0.000000544 -0.000002981 -0.000001859 18 6 -0.000000157 -0.000001521 -0.000000975 19 6 -0.000000178 0.000001008 0.000000900 20 6 -0.000000208 -0.000000878 -0.000000522 21 6 -0.000001004 -0.000001379 -0.000000760 22 6 -0.000001183 -0.000000669 -0.000000285 23 6 -0.000000208 0.000000428 0.000000409 24 6 0.000000623 0.000000922 0.000000391 25 6 0.000000583 0.000000267 -0.000000024 26 6 0.000000885 0.000000333 0.000000149 27 6 0.000001398 0.000001502 0.000000770 28 6 0.000001855 0.000001934 0.000000809 29 6 0.000001413 0.000001232 0.000000558 30 6 0.000000723 0.000000035 -0.000000128 31 6 0.000000430 -0.000000278 -0.000000547 32 1 -0.000003191 0.000003149 0.000003027 33 1 -0.000002235 0.000000863 0.000001245 34 1 0.000000520 0.000000417 0.000000340 35 1 0.000000502 -0.000002095 -0.000001466 36 1 -0.000000900 -0.000003533 -0.000002270 37 1 -0.000001631 -0.000002295 -0.000001215 38 1 -0.000001680 -0.000001126 -0.000000349 39 1 0.000001289 0.000001796 0.000000957 40 1 0.000001295 0.000000640 0.000000087 41 1 0.000001726 0.000002088 0.000001131 42 1 0.000001785 0.000001566 0.000000684 43 1 0.000000462 -0.000000581 -0.000000504 44 1 -0.000001843 -0.000001104 -0.000000125 45 1 -0.000001789 -0.000000697 0.000000023 46 1 0.000002973 -0.000000319 -0.000000962 47 1 0.000003000 -0.000001891 -0.000002088 48 1 0.000002918 -0.000000805 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000714 RMS 0.000000113 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= -1.73D-11 DEPred=-2.50D-11 R= 6.91D-01 Trust test= 6.91D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.03244560D-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= 2.83018570D-03 Quartic linear search produced a step of -0.29331. Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 -0.00000 0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 -0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 -0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 0.00000 2.46281 R14 2.60016 0.00000 -0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 -0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 -0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 -0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 -0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 -0.00000 0.00000 2.87279 R23 2.89681 0.00000 -0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 -0.00000 0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 -0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 -0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 -0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 -0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 -0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 -0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 -0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 -0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 -0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 -0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 -0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 -0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A17 1.86220 0.00000 -0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 -0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A21 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D100 0.00435 0.00000 -0.00000 0.00000 0.00000 0.00435 D101 -3.10098 -0.00000 -0.00000 0.00000 -0.00000 -3.10098 D102 0.03018 -0.00000 -0.00000 0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03132 D106 3.09894 -0.00000 0.00000 -0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 -0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 -0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 -0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 -0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 -0.00000 0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 -0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.261230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996096 7.974764 6.693962 2 9 0 -2.038131 10.787594 2.824717 3 9 0 2.440931 9.512461 0.035159 4 8 0 1.047958 8.396766 4.481092 5 7 0 1.087958 11.138968 5.108319 6 7 0 2.083358 10.848605 5.971096 7 7 0 2.747650 12.428177 4.491626 8 7 0 -0.526359 7.362096 6.472248 9 7 0 3.815214 4.285664 11.925234 10 6 0 3.051673 11.648922 5.561561 11 6 0 1.503481 12.072319 4.231507 12 6 0 -0.148077 10.400036 5.135554 13 6 0 -0.088714 9.166192 4.191890 14 6 0 -1.387582 8.313199 4.362777 15 6 0 -1.368422 7.090128 3.438872 16 6 0 -1.515890 7.867162 5.790904 17 6 0 -2.201047 7.294985 8.054194 18 6 0 -0.886087 7.039117 7.760466 19 6 0 3.019316 4.756762 11.220322 20 6 0 0.115070 6.461047 8.663557 21 6 0 -0.087289 6.431103 10.051181 22 6 0 0.859976 5.870678 10.893292 23 6 0 2.038740 5.334219 10.354922 24 6 0 2.256691 5.368046 8.970773 25 6 0 1.300315 5.927638 8.137033 26 6 0 0.048397 9.649378 2.757043 27 6 0 1.189579 9.340262 2.017442 28 6 0 1.330586 9.824672 0.724669 29 6 0 0.366462 10.621254 0.122428 30 6 0 -0.777362 10.936653 0.850034 31 6 0 -0.915594 10.450057 2.140769 32 1 0 4.011469 11.675269 6.059006 33 1 0 0.873640 12.455445 3.441216 34 1 0 0.878913 7.970457 5.343516 35 1 0 -2.246660 8.942995 4.115827 36 1 0 -2.738727 7.100983 8.971608 37 1 0 -0.983942 6.867183 10.480741 38 1 0 0.701007 5.852537 11.966624 39 1 0 3.171295 4.953794 8.558874 40 1 0 1.460949 5.950301 7.064517 41 1 0 1.965228 8.729721 2.462900 42 1 0 0.512642 10.983706 -0.889368 43 1 0 -1.563619 11.555356 0.430270 44 1 0 -0.969548 11.061147 4.855763 45 1 0 -0.295188 10.072934 6.166289 46 1 0 -0.483413 6.483239 3.642183 47 1 0 -2.259535 6.476116 3.593533 48 1 0 -1.340572 7.402906 2.391820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878604 0.000000 3 F 8.733009 5.428590 0.000000 4 O 4.629175 4.240705 4.790769 0.000000 5 N 5.404253 3.887252 5.496637 2.813305 0.000000 6 N 5.880677 5.185566 6.094956 3.050193 1.348895 7 N 7.594327 5.326706 5.334378 4.375081 2.190194 8 N 2.554236 5.227234 7.407091 2.741117 4.327942 9 N 9.347171 12.623635 13.060703 8.942825 10.043706 10 C 7.166400 5.842799 5.956391 3.969736 2.078860 11 C 6.565047 4.021516 5.004101 3.712073 1.346330 12 C 4.052382 3.010394 5.788332 2.423203 1.440328 13 C 4.016559 2.880683 4.878260 1.402739 2.473104 14 C 2.852417 2.985209 5.901188 2.439844 3.830026 15 C 3.745332 3.807485 5.653683 2.938098 5.021350 16 C 1.737269 4.195226 7.175796 2.927355 4.236822 17 C 1.715935 6.290651 9.527333 4.953485 5.854224 18 C 2.542637 6.303959 8.767374 4.042034 5.266831 19 C 8.187103 11.508036 12.167953 7.909052 9.045401 20 C 3.981206 7.579402 9.442988 4.702160 5.955601 21 C 4.702655 8.660634 10.779952 6.014858 6.926550 22 C 6.077075 9.883167 11.561188 6.894402 7.827693 23 C 6.762003 10.152052 11.140780 6.697964 7.882001 24 C 6.290518 9.251540 9.851665 5.549001 7.041877 25 C 4.973161 7.936315 8.932655 4.418845 6.031266 26 C 5.250962 2.377754 3.626516 2.353827 2.971206 27 C 6.422952 3.628301 2.350528 2.641933 3.577596 28 C 7.600974 4.084809 1.343788 4.028586 4.582863 29 C 7.841924 3.621063 2.353818 4.940722 5.064355 30 C 6.917158 2.347579 3.612445 4.792432 4.653315 31 C 5.584544 1.357130 4.071725 3.680849 3.646254 32 H 7.950025 6.917099 6.590225 4.692632 3.120632 33 H 6.755126 3.411775 4.766423 4.193400 2.135012 34 H 4.103586 4.773861 5.744244 0.976776 3.184098 35 H 2.854104 2.261193 6.240966 3.359508 4.114245 36 H 2.453039 7.201820 10.606800 6.015212 6.773023 37 H 4.428905 8.665774 11.306522 6.516444 7.169647 38 H 6.780368 10.743935 12.600883 7.913702 8.667897 39 H 7.116240 9.698035 9.693740 5.743772 7.382615 40 H 4.909278 7.322490 7.941110 3.581876 5.557706 41 H 6.564038 4.515821 2.594784 2.241727 3.684062 42 H 8.880984 4.509914 2.595691 5.985036 6.027216 43 H 7.355711 2.558905 4.512865 5.762480 5.393364 44 H 4.124516 2.311244 6.104754 3.362980 2.074409 45 H 3.460588 3.835973 6.737301 2.730104 2.041769 46 H 4.225114 4.648964 5.544240 2.590454 5.127823 47 H 3.521523 4.385081 6.631425 3.926343 5.936537 48 H 4.645021 3.482829 4.929892 3.325340 5.218743 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383779 6.348793 0.000000 9 N 9.029024 11.076946 7.618973 0.000000 10 C 1.321310 1.358097 5.657609 9.762013 0.000000 11 C 2.204519 1.319944 5.597086 11.187920 2.084516 12 C 2.424593 3.593499 3.340499 9.959567 3.461156 13 C 3.273222 4.333053 2.940464 9.943079 4.231073 14 C 4.589379 5.835220 2.469043 10.024016 5.680767 15 C 5.696761 6.822397 3.159811 10.332156 6.695196 16 C 4.677185 6.377206 1.303263 8.881318 5.934386 17 C 5.943369 7.970643 2.304699 7.761209 7.263681 18 C 5.150888 7.275392 1.375945 6.857772 6.449142 19 C 8.095735 10.207828 6.473313 1.162879 8.917650 20 C 5.511277 7.742230 2.454619 5.390909 6.720124 21 C 6.393209 8.655081 3.724016 4.831616 7.565409 22 C 7.106648 9.356572 4.867431 3.508647 8.162047 23 C 7.044741 9.230657 5.076138 2.592529 7.992360 24 C 6.250170 8.375514 4.238423 3.511323 7.190558 25 C 5.433263 7.592152 2.857607 4.834383 6.514092 26 C 3.988653 4.244582 4.400540 11.270052 4.569810 27 C 4.324965 4.252575 5.167483 11.428354 4.621481 28 C 5.398158 4.793358 6.522821 12.739963 5.448445 29 C 6.099700 5.293857 7.193014 13.832564 6.152287 30 C 5.866579 5.283138 6.667065 13.710853 6.112882 31 C 4.880979 4.781093 5.333734 12.494641 5.373854 32 H 2.099694 2.149602 6.274243 9.437023 1.081367 33 H 3.231972 2.148492 6.090103 12.139882 3.144864 34 H 3.182495 4.908071 1.902348 8.094354 4.277795 35 H 5.081578 6.101709 3.318343 10.928124 6.122460 36 H 6.804428 8.862819 3.348067 7.720367 8.114241 37 H 6.752551 8.984371 4.064768 5.637614 7.959243 38 H 7.925777 10.163827 5.828668 3.486415 8.952572 39 H 6.529088 8.519881 4.881246 3.491907 7.336411 40 H 5.057305 7.087894 2.508652 5.651562 6.104388 41 H 4.100129 4.290279 4.914598 10.616395 4.393608 42 H 7.039273 6.003071 8.269763 14.831884 6.964458 43 H 6.670884 5.986942 7.427304 14.625815 6.902161 44 H 3.257204 3.977302 4.061086 10.898557 4.124785 45 H 2.509431 4.196489 2.737827 9.140752 3.748454 46 H 5.573919 6.819356 2.963697 9.587308 6.547146 47 H 6.605466 7.829783 3.475033 10.541247 7.670722 48 H 6.033851 6.809999 4.161070 11.277647 6.882421 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313945 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805026 3.914519 2.552397 1.532928 0.000000 16 C 5.406632 2.952261 2.506223 1.501652 2.481448 17 C 7.152579 4.730168 4.783384 3.914721 4.694297 18 C 6.595204 4.327886 4.230246 3.663205 4.348727 19 C 10.230282 8.882754 8.860123 8.893533 9.232974 20 C 7.284033 5.294496 5.230215 4.917839 5.467525 21 C 8.259690 6.318189 6.466220 6.131149 6.767440 22 C 9.124355 7.394783 7.527896 7.325644 7.875354 23 C 9.120565 7.595162 7.562608 7.517966 7.907194 24 C 8.244710 6.768511 6.539461 6.571779 6.834394 25 C 7.283647 5.577550 5.289781 5.211594 5.526868 26 C 3.187783 2.501881 1.520215 2.534914 3.003668 27 C 3.530546 3.554584 2.528351 3.632797 3.691468 28 C 4.168899 4.687579 3.803897 4.786316 4.704176 29 C 4.503658 5.044316 4.345678 5.136570 5.145627 30 C 4.233951 4.364590 3.844057 4.426539 4.674098 31 C 3.585365 3.091977 2.557174 3.118694 3.630323 32 H 3.128483 4.447562 5.156849 6.582588 7.538690 33 H 1.080761 2.852962 3.508394 4.808389 5.814935 34 H 4.295570 2.645905 1.921542 2.493255 3.074600 35 H 4.885654 2.750793 2.170792 1.093455 2.159325 36 H 8.073356 5.684235 5.842376 4.953421 5.699914 37 H 8.504919 6.461482 6.755481 6.299474 7.055881 38 H 9.957997 8.250104 8.488254 8.260482 8.862095 39 H 8.495946 7.238709 6.887851 7.048134 7.168499 40 H 6.745877 5.109795 4.582072 4.582228 4.738127 41 H 3.809743 3.794614 2.720035 3.876127 3.841095 42 H 5.328245 6.089081 5.429933 6.190919 6.118171 43 H 4.911594 5.047596 4.693958 5.099724 5.387768 44 H 2.743727 1.090947 2.192590 2.822942 4.235052 45 H 3.313024 1.091353 2.182444 2.746388 4.181837 46 H 5.960945 4.205224 2.766984 2.164609 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234727 2.813641 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850662 6.217956 5.720224 10.217198 6.712437 27 C 4.871201 7.219548 6.525794 10.442673 7.322247 28 C 6.131966 8.520193 7.885138 11.776853 8.707319 29 C 6.577225 8.976028 8.528787 12.829386 9.503758 30 C 5.863395 8.196862 7.934525 12.654987 9.048682 31 C 4.511672 6.824622 6.573916 11.416453 7.715001 32 H 6.717534 7.858946 6.955209 8.688457 7.010973 33 H 5.681833 7.573877 7.147668 11.152942 7.986306 34 H 2.438423 4.158147 3.134368 7.031785 3.726184 35 H 2.120690 4.269515 4.331201 9.784115 5.693829 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596059 2.151553 41 H 4.892627 7.118910 6.249187 9.674086 6.856976 42 H 7.645510 10.047789 9.609154 13.845679 10.576904 43 H 6.507031 8.756786 8.636390 13.551730 9.826342 44 H 3.372612 5.092203 4.961954 9.806320 6.069318 45 H 2.548815 3.861799 3.477730 8.049278 4.410260 46 H 2.756494 4.803648 4.175093 8.525141 5.056963 47 H 2.704895 4.535577 4.423421 9.433470 5.598581 48 H 3.435119 5.728398 5.400117 10.195742 6.506972 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973717 9.007541 8.961575 7.862366 6.660551 27 C 8.639130 9.535585 9.288866 8.078740 7.007686 28 C 10.025493 10.920460 10.649292 9.418992 8.374422 29 C 10.786260 11.782320 11.638436 10.462426 9.334667 30 C 10.268267 11.367147 11.386861 10.303459 9.083355 31 C 8.911381 10.036435 10.117915 9.085108 7.830563 32 H 7.761351 8.185079 7.909202 7.165102 6.686091 33 H 8.994872 9.944485 9.993430 9.095056 8.052640 34 H 5.046312 5.933755 5.780064 4.672023 3.486320 35 H 6.797126 8.063769 8.385358 7.525353 6.151709 36 H 2.940126 4.261124 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190145 8.970352 8.591789 7.330635 6.363141 42 H 11.865148 12.848922 12.675951 11.480406 10.375942 43 H 10.999975 12.151717 12.254724 11.216852 9.963309 44 H 7.014846 8.169449 8.490480 7.730027 6.501687 45 H 5.329029 6.429458 6.741461 6.042614 4.859315 46 H 6.421440 7.399900 7.262394 6.094727 4.867654 47 H 6.813361 7.961431 8.092927 7.109066 5.797996 48 H 7.821825 8.914324 8.894392 7.769400 6.492933 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541944 5.454316 6.250360 7.045565 7.114201 33 H 3.003854 3.439669 3.809120 3.825682 3.427356 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759086 4.045835 5.007394 5.058873 4.098648 36 H 7.272083 8.294961 9.591131 10.017110 9.193437 37 H 8.274167 9.081176 10.453934 11.100058 10.457236 38 H 9.982900 10.554106 11.939673 12.772532 12.313099 39 H 8.090874 8.121492 9.406829 10.543283 10.526762 40 H 5.850880 6.085921 7.431111 8.438501 8.276082 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726523 3.959715 4.887271 4.937903 4.012268 45 H 3.452594 4.467020 5.684716 6.104645 5.407501 46 H 3.330275 3.687989 4.792458 5.498557 5.264542 47 H 4.011964 4.752240 5.686139 6.010541 5.442428 48 H 2.666318 3.208608 3.972332 4.292070 3.896367 31 32 33 34 35 31 C 0.000000 32 H 6.413242 0.000000 33 H 2.985650 4.160225 0.000000 34 H 4.430154 4.904127 4.871744 0.000000 35 H 2.818479 7.099680 4.746438 3.496035 0.000000 36 H 7.823073 8.658666 8.503217 5.196763 5.216680 37 H 9.077268 8.223355 9.177919 5.574811 6.812899 38 H 10.968046 8.931032 10.784747 6.955774 8.937265 39 H 9.386354 7.220350 9.367198 4.969285 8.062793 40 H 7.080893 6.347556 7.469279 2.716917 5.603334 41 H 3.370826 5.078911 4.003710 3.170885 4.529642 42 H 3.392104 7.810246 4.588060 6.932725 6.068791 43 H 2.137154 7.923298 3.976958 6.554193 4.568841 44 H 2.783439 5.160957 2.709677 3.634154 2.581683 45 H 4.090468 4.596334 3.803753 2.544774 3.047852 46 H 4.263411 7.280259 6.127743 2.638614 3.063296 47 H 4.439472 8.510890 6.752212 3.891703 2.521597 48 H 3.086869 7.768248 5.615346 3.736407 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743708 10.009856 7.271390 5.399476 42 H 11.085386 12.184618 13.843443 11.519442 9.460377 43 H 9.704472 11.105268 13.066681 11.492355 9.196623 44 H 5.979387 7.016404 8.971328 8.255869 6.075084 45 H 4.761638 5.419015 7.242103 6.629220 4.570222 46 H 5.819864 6.867592 8.431902 6.314265 3.972019 47 H 5.435418 7.015248 8.902938 7.514385 5.115291 48 H 6.733469 8.114483 9.912042 8.024191 5.638499 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446825 5.933752 4.492455 0.000000 45 H 4.541893 7.159915 6.058746 1.774487 0.000000 46 H 3.526079 6.463844 6.099967 4.760918 4.392317 47 H 4.919928 6.935397 6.024053 4.927453 4.838887 48 H 3.562836 5.198338 4.597854 4.426217 4.740094 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334360 0.0738688 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3700649445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3156880200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000011 -0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000059 -0.000003223 -0.000002200 2 9 -0.000000441 -0.000001475 -0.000000912 3 9 0.000002525 0.000003088 0.000001538 4 8 0.000000637 0.000000886 0.000000424 5 7 -0.000002150 0.000000691 0.000000815 6 7 -0.000002460 0.000001355 0.000001796 7 7 -0.000002892 0.000002132 0.000002379 8 7 0.000000547 -0.000001047 -0.000000903 9 7 -0.000000193 0.000001595 0.000001305 10 6 -0.000002715 0.000002705 0.000002180 11 6 -0.000002373 0.000001560 0.000001748 12 6 -0.000001513 -0.000000326 0.000000053 13 6 0.000000234 -0.000000077 -0.000000155 14 6 0.000000900 -0.000001333 -0.000001059 15 6 0.000002518 -0.000001018 -0.000001361 16 6 0.000000051 -0.000001605 -0.000001431 17 6 -0.000000561 -0.000002815 -0.000001908 18 6 -0.000000236 -0.000001676 -0.000000852 19 6 -0.000000516 0.000001276 0.000000574 20 6 -0.000000176 -0.000000913 -0.000000566 21 6 -0.000000945 -0.000001392 -0.000000702 22 6 -0.000000974 -0.000000796 -0.000000335 23 6 -0.000000146 0.000000364 0.000000506 24 6 0.000000648 0.000000903 0.000000629 25 6 0.000000629 0.000000222 0.000000021 26 6 0.000000593 0.000000452 0.000000088 27 6 0.000001413 0.000001543 0.000000691 28 6 0.000001723 0.000002017 0.000000803 29 6 0.000001425 0.000001231 0.000000573 30 6 0.000000785 0.000000004 -0.000000111 31 6 0.000000593 -0.000000479 -0.000000579 32 1 -0.000003209 0.000003100 0.000003006 33 1 -0.000002217 0.000000889 0.000001276 34 1 0.000000530 0.000000421 0.000000269 35 1 0.000000485 -0.000002063 -0.000001547 36 1 -0.000000915 -0.000003519 -0.000002252 37 1 -0.000001658 -0.000002297 -0.000001213 38 1 -0.000001695 -0.000001129 -0.000000417 39 1 0.000001233 0.000001843 0.000000957 40 1 0.000001306 0.000000660 0.000000071 41 1 0.000001716 0.000002102 0.000001080 42 1 0.000001780 0.000001565 0.000000696 43 1 0.000000468 -0.000000581 -0.000000494 44 1 -0.000001912 -0.000001107 -0.000000138 45 1 -0.000001713 -0.000000669 -0.000000007 46 1 0.000002992 -0.000000351 -0.000000958 47 1 0.000003014 -0.000001900 -0.000002096 48 1 0.000002923 -0.000000818 -0.000001282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000054 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 3.27D-11 DEPred=-9.26D-12 R=-3.54D+00 Trust test=-3.54D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.23098552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 -0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87301 0.00000 0.00000 0.00001 0.00001 -0.87300 D7 -2.97823 0.00000 0.00000 0.00001 0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01234 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 0.000173 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.970067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974797 6.693974 2 9 0 -2.038121 10.787592 2.824722 3 9 0 2.440939 9.512459 0.035162 4 8 0 1.047969 8.396766 4.481099 5 7 0 1.087953 11.138990 5.108300 6 7 0 2.083383 10.848638 5.971047 7 7 0 2.747600 12.428244 4.491579 8 7 0 -0.526356 7.362086 6.472253 9 7 0 3.815185 4.285609 11.925238 10 6 0 3.051669 11.648982 5.561495 11 6 0 1.503431 12.072362 4.231489 12 6 0 -0.148068 10.400034 5.135561 13 6 0 -0.088703 9.166190 4.191896 14 6 0 -1.387570 8.313195 4.362782 15 6 0 -1.368402 7.090119 3.438884 16 6 0 -1.515882 7.867166 5.790910 17 6 0 -2.201040 7.295011 8.054205 18 6 0 -0.886085 7.039120 7.760474 19 6 0 3.019292 4.756717 11.220326 20 6 0 0.115065 6.461037 8.663564 21 6 0 -0.087292 6.431097 10.051188 22 6 0 0.859966 5.870660 10.893299 23 6 0 2.038723 5.334185 10.354927 24 6 0 2.256673 5.368010 8.970778 25 6 0 1.300303 5.927613 8.137039 26 6 0 0.048407 9.649376 2.757048 27 6 0 1.189588 9.340260 2.017446 28 6 0 1.330594 9.824670 0.724673 29 6 0 0.366469 10.621251 0.122432 30 6 0 -0.777355 10.936649 0.850038 31 6 0 -0.915585 10.450054 2.140774 32 1 0 4.011478 11.675343 6.058914 33 1 0 0.873560 12.455484 3.441221 34 1 0 0.878921 7.970450 5.343519 35 1 0 -2.246649 8.942987 4.115824 36 1 0 -2.738720 7.101023 8.971622 37 1 0 -0.983938 6.867189 10.480749 38 1 0 0.700998 5.852522 11.966631 39 1 0 3.171271 4.953746 8.558878 40 1 0 1.460936 5.950274 7.064522 41 1 0 1.965239 8.729720 2.462905 42 1 0 0.512648 10.983702 -0.889364 43 1 0 -1.563611 11.555351 0.430274 44 1 0 -0.969557 11.061129 4.855789 45 1 0 -0.295149 10.072928 6.166298 46 1 0 -0.483392 6.483232 3.642203 47 1 0 -2.259514 6.476106 3.593543 48 1 0 -1.340545 7.402892 2.391830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629172 4.240706 4.790771 0.000000 5 N 5.404241 3.887228 5.496626 2.813321 0.000000 6 N 5.880693 5.185545 6.094912 3.050197 1.348895 7 N 7.594315 5.326656 5.334369 4.375119 2.190194 8 N 2.554236 5.227236 7.407097 2.741123 4.327974 9 N 9.347171 12.623643 13.060720 8.942835 10.043768 10 C 7.166411 5.842763 5.956348 3.969758 2.078860 11 C 6.565021 4.021470 5.004117 3.712110 1.346330 12 C 4.052359 3.010395 5.788334 2.423203 1.440328 13 C 4.016550 2.880684 4.878260 1.402739 2.473106 14 C 2.852417 2.985211 5.901187 2.439843 3.830029 15 C 3.745346 3.807496 5.653683 2.938092 5.021352 16 C 1.737268 4.195223 7.175797 2.927357 4.236832 17 C 1.715935 6.290640 9.527334 4.953485 5.854230 18 C 2.542637 6.303957 8.767379 4.042038 5.266857 19 C 8.187102 11.508042 12.167969 7.909062 9.045460 20 C 3.981205 7.579404 9.442997 4.702167 5.955641 21 C 4.702655 8.660634 10.779959 6.014863 6.926586 22 C 6.077075 9.883170 11.561198 6.894408 7.827738 23 C 6.762003 10.152058 11.140794 6.697974 7.882056 24 C 6.290518 9.251547 9.851682 5.549013 7.041935 25 C 4.973161 7.936320 8.932669 4.418856 6.031318 26 C 5.250954 2.377754 3.626516 2.353828 2.971193 27 C 6.422947 3.628301 2.350528 2.641935 3.577588 28 C 7.600968 4.084809 1.343788 4.028588 4.582848 29 C 7.841915 3.621063 2.353818 4.940724 5.064333 30 C 6.917146 2.347579 3.612444 4.792433 4.653289 31 C 5.584532 1.357130 4.071725 3.680850 3.646232 32 H 7.950048 6.917062 6.590163 4.692649 3.120632 33 H 6.755080 3.411718 4.766478 4.193443 2.135011 34 H 4.103584 4.773862 5.744245 0.976776 3.184127 35 H 2.854102 2.261193 6.240960 3.359508 4.114244 36 H 2.453039 7.201806 10.606800 6.015212 6.773025 37 H 4.428904 8.665772 11.306526 6.516446 7.169674 38 H 6.780367 10.743937 12.600892 7.913707 8.667940 39 H 7.116240 9.698044 9.693760 5.743786 7.382679 40 H 4.909278 7.322496 7.941125 3.581891 5.557760 41 H 6.564036 4.515821 2.594784 2.241729 3.684064 42 H 8.880975 4.509914 2.595691 5.985038 6.027193 43 H 7.355697 2.558905 4.512864 5.762481 5.393335 44 H 4.124461 2.311251 6.104777 3.362981 2.074409 45 H 3.460584 3.835991 6.737295 2.730090 2.041769 46 H 4.225126 4.648975 5.544246 2.590448 5.127830 47 H 3.521546 4.385090 6.631423 3.926339 5.936540 48 H 4.645032 3.482844 4.929886 3.325332 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383832 6.348843 0.000000 9 N 9.029113 11.077072 7.618972 0.000000 10 C 1.321310 1.358097 5.657669 9.762143 0.000000 11 C 2.204519 1.319944 5.597121 11.188007 2.084516 12 C 2.424593 3.593499 3.340505 9.959582 3.461157 13 C 3.273219 4.333061 2.940469 9.943088 4.231074 14 C 4.589390 5.835224 2.469041 10.024014 5.680777 15 C 5.696765 6.822405 3.159800 10.332137 6.695202 16 C 4.677214 6.377223 1.303263 8.881318 5.934416 17 C 5.943407 7.970660 2.304699 7.761208 7.263719 18 C 5.150943 7.275438 1.375945 6.857771 6.449205 19 C 8.095824 10.207947 6.473312 1.162879 8.917776 20 C 5.511349 7.742303 2.454619 5.390908 6.720212 21 C 6.393282 8.655151 3.724016 4.831616 7.565497 22 C 7.106728 9.356660 4.867431 3.508647 8.162150 23 C 7.044827 9.230765 5.076138 2.592529 7.992478 24 C 6.250256 8.375627 4.238422 3.511322 7.190677 25 C 5.433344 7.592249 2.857606 4.834383 6.514198 26 C 3.988627 4.244567 4.400545 11.270063 4.569785 27 C 4.324931 4.252573 5.167489 11.428368 4.621453 28 C 5.398115 4.793338 6.522826 12.739978 5.448400 29 C 6.099655 5.293813 7.193018 13.832578 6.152230 30 C 5.866540 5.283084 6.667068 13.710864 6.112828 31 C 4.880950 4.781051 5.333737 12.494651 5.373813 32 H 2.099694 2.149602 6.274311 9.437185 1.081367 33 H 3.231972 2.148492 6.090125 12.139957 3.144863 34 H 3.182528 4.908125 1.902354 8.094363 4.277844 35 H 5.081587 6.101698 3.318344 10.928126 6.122462 36 H 6.804465 8.862831 3.348067 7.720367 8.114278 37 H 6.752615 8.984423 4.064769 5.637614 7.959317 38 H 7.925856 10.163911 5.828668 3.486415 8.952673 39 H 6.529175 8.520008 4.881245 3.491907 7.336538 40 H 5.057381 7.087992 2.508650 5.651562 6.104490 41 H 4.100102 4.290301 4.914605 10.616411 4.393596 42 H 7.039225 6.003020 8.269766 14.831899 6.964395 43 H 6.670845 5.986875 7.427306 14.625826 6.902101 44 H 3.257207 3.977299 4.061071 10.898557 4.124785 45 H 2.509435 4.196489 2.737833 9.140749 3.748456 46 H 5.573923 6.819377 2.963683 9.587283 6.547160 47 H 6.605476 7.829790 3.475021 10.541223 7.670733 48 H 6.033842 6.809995 4.161060 11.277627 6.882413 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313955 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805032 3.914520 2.552396 1.532928 0.000000 16 C 5.406637 2.952257 2.506223 1.501652 2.481448 17 C 7.152577 4.730153 4.783379 3.914721 4.694301 18 C 6.595229 4.327884 4.230248 3.663204 4.348721 19 C 10.230364 8.882768 8.860131 8.893531 9.232956 20 C 7.284080 5.294501 5.230219 4.917838 5.467514 21 C 8.259732 6.318192 6.466223 6.131149 6.767431 22 C 9.124410 7.394789 7.527901 7.325643 7.875342 23 C 9.120639 7.595173 7.562616 7.517964 7.907178 24 C 8.244791 6.768525 6.539471 6.571777 6.834375 25 C 7.283716 5.577562 5.289790 5.211591 5.526850 26 C 3.187780 2.501882 1.520216 2.534914 3.003671 27 C 3.530562 3.554586 2.528351 3.632796 3.691468 28 C 4.168904 4.687581 3.803897 4.786315 4.704178 29 C 4.503639 5.044318 4.345678 5.136569 5.145631 30 C 4.233915 4.364592 3.844058 4.426538 4.674104 31 C 3.585334 3.091979 2.557175 3.118694 3.630330 32 H 3.128483 4.447563 5.156849 6.582601 7.538697 33 H 1.080761 2.852961 3.508407 4.808383 5.814941 34 H 4.295615 2.645909 1.921543 2.493251 3.074586 35 H 4.885639 2.750798 2.170792 1.093454 2.159325 36 H 8.073347 5.684217 5.842371 4.953421 5.699920 37 H 8.504945 6.461479 6.755482 6.299475 7.055876 38 H 9.958048 8.250109 8.488258 8.260481 8.862084 39 H 8.496039 7.238727 6.887862 7.048131 7.168477 40 H 6.745951 5.109809 4.582082 4.582225 4.738107 41 H 3.809779 3.794615 2.720035 3.876126 3.841092 42 H 5.328224 6.089083 5.429933 6.190919 6.118175 43 H 4.911546 5.047598 4.693958 5.099724 5.387776 44 H 2.743723 1.090946 2.192590 2.822930 4.235046 45 H 3.313022 1.091353 2.182444 2.746401 4.181843 46 H 5.960965 4.205222 2.766985 2.164610 1.092196 47 H 6.773834 4.715214 3.508134 2.174146 1.093166 48 H 5.768579 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228034 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720225 10.217208 6.712442 27 C 4.871202 7.219548 6.525798 10.442686 7.322254 28 C 6.131967 8.520191 7.885141 11.776867 8.707326 29 C 6.577224 8.976024 8.528789 12.829399 9.503763 30 C 5.863392 8.196855 7.934524 12.654997 9.048685 31 C 4.511670 6.824614 6.573916 11.416462 7.715004 32 H 6.717571 7.859000 6.955286 8.688613 7.011079 33 H 5.681826 7.573855 7.147678 11.153011 7.986337 34 H 2.438423 4.158148 3.134372 7.031794 3.726191 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492740 1.080919 2.214265 6.611138 2.940845 37 H 4.824677 2.748178 2.727459 4.585512 2.162159 38 H 6.863882 5.080322 4.649581 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024656 2.679262 4.596059 2.151553 41 H 4.892630 7.118912 6.249193 9.674100 6.856985 42 H 7.645509 10.047785 9.609156 13.845693 10.576909 43 H 6.507027 8.756777 8.636388 13.551740 9.826345 44 H 3.372585 5.092157 4.961927 9.806318 6.069300 45 H 2.548822 3.861792 3.477728 8.049275 4.410257 46 H 2.756493 4.803651 4.175085 8.525116 5.056947 47 H 2.704896 4.535586 4.423416 9.433447 5.598569 48 H 3.435119 5.728402 5.400112 10.195723 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007547 8.961584 7.862377 6.660561 27 C 8.639136 9.535593 9.288878 8.078754 7.007698 28 C 10.025499 10.920469 10.649305 9.419007 8.374434 29 C 10.786264 11.782327 11.638447 10.462439 9.334678 30 C 10.268269 11.367152 11.386870 10.303469 9.083363 31 C 8.911383 10.036440 10.117923 9.085117 7.830570 32 H 7.761462 8.185209 7.909347 7.165246 6.686215 33 H 8.994896 9.944524 9.993490 9.095125 8.052697 34 H 5.046318 5.933762 5.780072 4.672034 3.486330 35 H 6.797129 8.063772 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287465 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190153 8.970362 8.591803 7.330651 6.363155 42 H 11.865152 12.848929 12.675962 11.480419 10.375953 43 H 10.999976 12.151721 12.254731 11.216861 9.963316 44 H 7.014825 8.169434 8.490475 7.730026 6.501681 45 H 5.329025 6.429454 6.741458 6.042612 4.859314 46 H 6.421426 7.399882 7.262372 6.094702 4.867632 47 H 6.813352 7.961417 8.092907 7.109042 5.797974 48 H 7.821816 8.914312 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789294 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541913 5.454277 6.250301 7.045497 7.114139 33 H 3.003867 3.439714 3.809160 3.825692 3.427333 34 H 3.193490 3.610493 4.997588 5.877849 5.633202 35 H 2.759082 4.045830 5.007388 5.058867 4.098642 36 H 7.272078 8.294960 9.591129 10.017104 9.193428 37 H 8.274168 9.081178 10.453936 11.100059 10.457236 38 H 9.982905 10.554114 11.939681 12.772538 12.313103 39 H 8.090887 8.121509 9.406847 10.543298 10.526775 40 H 5.850891 6.085936 7.431125 8.438513 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726538 3.959733 4.887294 4.937927 4.012290 45 H 3.452596 4.467015 5.684713 6.104647 5.407509 46 H 3.330281 3.687995 4.792466 5.498567 5.264553 47 H 4.011965 4.752238 5.686139 6.010543 5.442432 48 H 2.666320 3.208603 3.972330 4.292074 3.896376 31 32 33 34 35 31 C 0.000000 32 H 6.413198 0.000000 33 H 2.985625 4.160224 0.000000 34 H 4.430154 4.904176 4.871787 0.000000 35 H 2.818475 7.099685 4.746413 3.496033 0.000000 36 H 7.823063 8.658721 8.503186 5.196764 5.216680 37 H 9.077267 8.223452 9.177925 5.574815 6.812903 38 H 10.968049 8.931161 10.784781 6.955780 8.937268 39 H 9.386365 7.220501 9.367282 4.969296 8.062793 40 H 7.080902 6.347672 7.469343 2.716929 5.603333 41 H 3.370825 5.078885 4.003771 3.170886 4.529638 42 H 3.392104 7.810169 4.588068 6.932725 6.068784 43 H 2.137154 7.923232 3.976914 6.554194 4.568836 44 H 2.783457 5.160958 2.709670 3.634151 2.581673 45 H 4.090478 4.596336 3.803748 2.544764 3.047879 46 H 4.263420 7.280273 6.127765 2.638596 3.063296 47 H 4.439476 8.510903 6.752209 3.891691 2.521596 48 H 3.086878 7.768237 5.615352 3.736392 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743712 10.009864 7.271409 5.399493 42 H 11.085380 12.184619 13.843449 11.519458 9.460389 43 H 9.704460 11.105266 13.066684 11.492367 9.196631 44 H 5.979337 7.016375 8.971311 8.255874 6.075084 45 H 4.761628 5.419011 7.242099 6.629218 4.570221 46 H 5.819870 6.867583 8.431885 6.314237 3.971993 47 H 5.435430 7.015245 8.902926 7.514357 5.115266 48 H 6.733475 8.114479 9.912031 8.024169 5.638479 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446840 5.933777 4.492475 0.000000 45 H 4.541882 7.159917 6.058758 1.774487 0.000000 46 H 3.526080 6.463855 6.099979 4.760912 4.392313 47 H 4.919924 6.935399 6.024058 4.927443 4.838898 48 H 3.562826 5.198342 4.597866 4.426220 4.740102 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334365 0.0738683 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3690039277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3146270116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000027 0.000007 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2793 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000540 -0.000003223 -0.000002219 2 9 -0.000000288 -0.000001604 -0.000000972 3 9 0.000002495 0.000003082 0.000001544 4 8 0.000000828 0.000000733 0.000000556 5 7 -0.000001998 0.000000665 0.000001213 6 7 -0.000002359 0.000001661 0.000001488 7 7 -0.000002654 0.000002459 0.000002377 8 7 0.000000314 -0.000000997 -0.000000749 9 7 -0.000000374 0.000001721 0.000001120 10 6 -0.000003010 0.000002100 0.000002604 11 6 -0.000002607 0.000001235 0.000001408 12 6 -0.000001349 -0.000000416 0.000000107 13 6 0.000000115 -0.000000057 -0.000000038 14 6 0.000000823 -0.000001106 -0.000001230 15 6 0.000002636 -0.000001119 -0.000001389 16 6 0.000000748 -0.000001841 -0.000001107 17 6 -0.000000541 -0.000002839 -0.000001843 18 6 0.000000028 -0.000001492 -0.000001422 19 6 0.000000029 0.000000935 0.000001101 20 6 -0.000000135 -0.000000938 -0.000000669 21 6 -0.000001083 -0.000001403 -0.000000702 22 6 -0.000001026 -0.000000739 -0.000000198 23 6 -0.000000279 0.000000466 0.000000187 24 6 0.000000557 0.000000957 0.000000398 25 6 0.000000700 0.000000243 0.000000002 26 6 0.000000826 0.000000228 0.000000096 27 6 0.000001443 0.000001512 0.000000745 28 6 0.000001913 0.000001861 0.000001080 29 6 0.000001536 0.000001204 0.000000365 30 6 0.000000658 0.000000097 -0.000000227 31 6 0.000000126 -0.000000277 -0.000000005 32 1 -0.000003161 0.000003165 0.000003007 33 1 -0.000002302 0.000001020 0.000001079 34 1 0.000000566 0.000000631 0.000000061 35 1 0.000000377 -0.000001954 -0.000001566 36 1 -0.000000945 -0.000003540 -0.000002212 37 1 -0.000001687 -0.000002283 -0.000001180 38 1 -0.000001691 -0.000001131 -0.000000318 39 1 0.000001227 0.000001838 0.000000995 40 1 0.000001254 0.000000640 0.000000215 41 1 0.000001652 0.000002161 0.000001037 42 1 0.000001783 0.000001606 0.000000607 43 1 0.000000400 -0.000000532 -0.000000521 44 1 -0.000001917 -0.000000960 -0.000000370 45 1 -0.000001868 -0.000000810 -0.000000098 46 1 0.000002903 -0.000000292 -0.000000978 47 1 0.000002961 -0.000001880 -0.000002062 48 1 0.000002918 -0.000000790 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000074 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= -2.05D-11 DEPred=-1.97D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.84381766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 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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 0.000023 0.000004 NO Predicted change in Energy=-1.154388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996093 7.974775 6.693966 2 9 0 -2.038128 10.787592 2.824719 3 9 0 2.440935 9.512460 0.035162 4 8 0 1.047961 8.396767 4.481096 5 7 0 1.087954 11.138976 5.108314 6 7 0 2.083361 10.848618 5.971086 7 7 0 2.747636 12.428194 4.491613 8 7 0 -0.526359 7.362092 6.472248 9 7 0 3.815208 4.285649 11.925232 10 6 0 3.051669 11.648940 5.561546 11 6 0 1.503467 12.072331 4.231501 12 6 0 -0.148077 10.400037 5.135556 13 6 0 -0.088711 9.166192 4.191892 14 6 0 -1.387579 8.313198 4.362778 15 6 0 -1.368415 7.090125 3.438876 16 6 0 -1.515888 7.867164 5.790905 17 6 0 -2.201045 7.294994 8.054197 18 6 0 -0.886087 7.039118 7.760467 19 6 0 3.019311 4.756749 11.220320 20 6 0 0.115068 6.461043 8.663558 21 6 0 -0.087287 6.431106 10.051183 22 6 0 0.859976 5.870677 10.893293 23 6 0 2.038736 5.334209 10.354921 24 6 0 2.256684 5.368031 8.970771 25 6 0 1.300309 5.927626 8.137033 26 6 0 0.048400 9.649377 2.757045 27 6 0 1.189582 9.340261 2.017445 28 6 0 1.330589 9.824671 0.724671 29 6 0 0.366465 10.621252 0.122430 30 6 0 -0.777360 10.936651 0.850036 31 6 0 -0.915591 10.450056 2.140771 32 1 0 4.011468 11.675292 6.058985 33 1 0 0.873619 12.455455 3.441215 34 1 0 0.878913 7.970455 5.343518 35 1 0 -2.246658 8.942992 4.115824 36 1 0 -2.738724 7.100996 8.971612 37 1 0 -0.983936 6.867194 10.480744 38 1 0 0.701010 5.852541 11.966626 39 1 0 3.171283 4.953772 8.558871 40 1 0 1.460940 5.950285 7.064516 41 1 0 1.965232 8.729721 2.462904 42 1 0 0.512645 10.983704 -0.889366 43 1 0 -1.563616 11.555353 0.430271 44 1 0 -0.969553 11.061142 4.855769 45 1 0 -0.295179 10.072934 6.166291 46 1 0 -0.483405 6.483237 3.642191 47 1 0 -2.259527 6.476113 3.593535 48 1 0 -1.340561 7.402901 2.391823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878597 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240704 4.790770 0.000000 5 N 5.404248 3.887244 5.496634 2.813309 0.000000 6 N 5.880678 5.185559 6.094947 3.050196 1.348895 7 N 7.594321 5.326692 5.334373 4.375090 2.190194 8 N 2.554237 5.227233 7.407091 2.741117 4.327952 9 N 9.347172 12.623634 13.060703 8.942825 10.043723 10 C 7.166400 5.842788 5.956380 3.969742 2.078860 11 C 6.565038 4.021502 5.004104 3.712082 1.346330 12 C 4.052373 3.010392 5.788332 2.423203 1.440328 13 C 4.016555 2.880682 4.878260 1.402739 2.473104 14 C 2.852417 2.985208 5.901187 2.439844 3.830027 15 C 3.745337 3.807488 5.653682 2.938096 5.021350 16 C 1.737269 4.195223 7.175795 2.927354 4.236824 17 C 1.715935 6.290646 9.527332 4.953483 5.854224 18 C 2.542637 6.303956 8.767373 4.042033 5.266838 19 C 8.187103 11.508035 12.167953 7.909052 9.045417 20 C 3.981206 7.579401 9.442988 4.702159 5.955612 21 C 4.702656 8.660631 10.779950 6.014855 6.926556 22 C 6.077076 9.883165 11.561186 6.894399 7.827703 23 C 6.762003 10.152052 11.140780 6.697964 7.882017 24 C 6.290518 9.251541 9.851668 5.549004 7.041897 25 C 4.973161 7.936316 8.932658 4.418848 6.031285 26 C 5.250959 2.377753 3.626516 2.353827 2.971202 27 C 6.422949 3.628301 2.350528 2.641934 3.577593 28 C 7.600971 4.084810 1.343788 4.028587 4.582858 29 C 7.841920 3.621063 2.353818 4.940722 5.064348 30 C 6.917153 2.347579 3.612445 4.792432 4.653307 31 C 5.584539 1.357130 4.071725 3.680849 3.646247 32 H 7.950027 6.917087 6.590210 4.692636 3.120632 33 H 6.755112 3.411759 4.766434 4.193411 2.135012 34 H 4.103583 4.773860 5.744244 0.976776 3.184107 35 H 2.854104 2.261191 6.240963 3.359509 4.114245 36 H 2.453039 7.201814 10.606798 6.015209 6.773021 37 H 4.428905 8.665770 11.306518 6.516439 7.169648 38 H 6.780368 10.743932 12.600880 7.913698 8.667903 39 H 7.116239 9.698038 9.693744 5.743777 7.382639 40 H 4.909278 7.322492 7.941114 3.581883 5.557729 41 H 6.564036 4.515820 2.594784 2.241728 3.684063 42 H 8.880980 4.509914 2.595691 5.985037 6.027210 43 H 7.355705 2.558906 4.512865 5.762481 5.393355 44 H 4.124499 2.311243 6.104760 3.362980 2.074409 45 H 3.460584 3.835976 6.737299 2.730100 2.041769 46 H 4.225117 4.648967 5.544241 2.590452 5.127825 47 H 3.521532 4.385083 6.631423 3.926341 5.936537 48 H 4.645025 3.482834 4.929888 3.325337 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383795 6.348806 0.000000 9 N 9.029048 11.076978 7.618972 0.000000 10 C 1.321310 1.358097 5.657625 9.762047 0.000000 11 C 2.204520 1.319945 5.597096 11.187943 2.084516 12 C 2.424592 3.593499 3.340501 9.959572 3.461156 13 C 3.273222 4.333054 2.940465 9.943079 4.231073 14 C 4.589382 5.835220 2.469042 10.024014 5.680770 15 C 5.696763 6.822398 3.159806 10.332148 6.695197 16 C 4.677192 6.377209 1.303263 8.881318 5.934393 17 C 5.943376 7.970645 2.304699 7.761209 7.263688 18 C 5.150902 7.275403 1.375945 6.857772 6.449158 19 C 8.095760 10.207858 6.473313 1.162879 8.917683 20 C 5.511296 7.742249 2.454619 5.390909 6.720147 21 C 6.393224 8.655095 3.724016 4.831616 7.565427 22 C 7.106665 9.356591 4.867431 3.508647 8.162069 23 C 7.044764 9.230685 5.076137 2.592529 7.992391 24 C 6.250199 8.375548 4.238423 3.511323 7.190594 25 C 5.433292 7.592182 2.857607 4.834383 6.514126 26 C 3.988646 4.244576 4.400540 11.270052 4.569803 27 C 4.324958 4.252572 5.167483 11.428354 4.621473 28 C 5.398148 4.793350 6.522820 12.739963 5.448433 29 C 6.099689 5.293843 7.193014 13.832564 6.152271 30 C 5.866569 5.283122 6.667064 13.710853 6.112867 31 C 4.880971 4.781080 5.333733 12.494641 5.373842 32 H 2.099694 2.149602 6.274261 9.437065 1.081367 33 H 3.231973 2.148492 6.090110 12.139902 3.144864 34 H 3.182508 4.908086 1.902347 8.094355 4.277810 35 H 5.081581 6.101706 3.318344 10.928125 6.122461 36 H 6.804434 8.862820 3.348067 7.720368 8.114247 37 H 6.752559 8.984377 4.064768 5.637615 7.959253 38 H 7.925791 10.163843 5.828667 3.486415 8.952591 39 H 6.529121 8.519921 4.881246 3.491906 7.336454 40 H 5.057337 7.087928 2.508652 5.651562 6.104426 41 H 4.100125 4.290282 4.914598 10.616395 4.393605 42 H 7.039261 6.003055 8.269762 14.831884 6.964441 43 H 6.670873 5.986923 7.427303 14.625815 6.902144 44 H 3.257205 3.977302 4.061083 10.898558 4.124785 45 H 2.509431 4.196489 2.737830 9.140752 3.748454 46 H 5.573920 6.819359 2.963690 9.587296 6.547149 47 H 6.605469 7.829783 3.475028 10.541239 7.670725 48 H 6.033849 6.809996 4.161065 11.277637 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313947 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805026 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952260 2.506222 1.501652 2.481447 17 C 7.152577 4.730162 4.783381 3.914721 4.694298 18 C 6.595210 4.327885 4.230245 3.663205 4.348723 19 C 10.230304 8.882758 8.860123 8.893531 9.232966 20 C 7.284046 5.294498 5.230215 4.917838 5.467519 21 C 8.259698 6.318188 6.466218 6.131148 6.767436 22 C 9.124366 7.394782 7.527895 7.325643 7.875349 23 C 9.120585 7.595165 7.562608 7.517965 7.907187 24 C 8.244735 6.768518 6.539464 6.571778 6.834385 25 C 7.283670 5.577557 5.289784 5.211593 5.526859 26 C 3.187781 2.501880 1.520215 2.534914 3.003669 27 C 3.530549 3.554585 2.528351 3.632796 3.691467 28 C 4.168899 4.687579 3.803897 4.786314 4.704176 29 C 4.503651 5.044316 4.345677 5.136568 5.145627 30 C 4.233940 4.364589 3.844057 4.426537 4.674099 31 C 3.585355 3.091976 2.557173 3.118693 3.630325 32 H 3.128483 4.447562 5.156849 6.582591 7.538691 33 H 1.080761 2.852963 3.508397 4.808387 5.814936 34 H 4.295583 2.645907 1.921542 2.493253 3.074594 35 H 4.885650 2.750795 2.170792 1.093455 2.159325 36 H 8.073351 5.684228 5.842373 4.953421 5.699916 37 H 8.504919 6.461476 6.755477 6.299473 7.055879 38 H 9.958005 8.250102 8.488252 8.260481 8.862091 39 H 8.495978 7.238718 6.887855 7.048133 7.168488 40 H 6.745905 5.109805 4.582078 4.582227 4.738117 41 H 3.809752 3.794614 2.720035 3.876126 3.841093 42 H 5.328238 6.089081 5.429932 6.190918 6.118171 43 H 4.911580 5.047595 4.693957 5.099722 5.387770 44 H 2.743727 1.090947 2.192590 2.822938 4.235050 45 H 3.313024 1.091353 2.182444 2.746392 4.181839 46 H 5.960950 4.205223 2.766984 2.164609 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093167 48 H 5.768577 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451633 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720223 10.217198 6.712437 27 C 4.871200 7.219546 6.525793 10.442673 7.322247 28 C 6.131965 8.520191 7.885136 11.776853 8.707319 29 C 6.577224 8.976025 8.528785 12.829386 9.503757 30 C 5.863393 8.196859 7.934523 12.654987 9.048681 31 C 4.511670 6.824618 6.573914 11.416453 7.715000 32 H 6.717542 7.858957 6.955228 8.688498 7.011000 33 H 5.681831 7.573870 7.147671 11.152961 7.986315 34 H 2.438421 4.158144 3.134366 7.031786 3.726183 35 H 2.120691 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748181 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596059 2.151553 41 H 4.892627 7.118909 6.249187 9.674086 6.856976 42 H 7.645508 10.047786 9.609153 13.845679 10.576903 43 H 6.507028 8.756782 8.636388 13.551730 9.826341 44 H 3.372604 5.092189 4.961947 9.806320 6.069314 45 H 2.548817 3.861795 3.477730 8.049278 4.410260 46 H 2.756492 4.803648 4.175088 8.525129 5.056955 47 H 2.704895 4.535580 4.423419 9.433461 5.598576 48 H 3.435119 5.728399 5.400114 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007539 8.961575 7.862368 6.660554 27 C 8.639128 9.535583 9.288866 8.078742 7.007689 28 C 10.025491 10.920458 10.649292 9.418994 8.374424 29 C 10.786257 11.782318 11.638436 10.462428 9.334669 30 C 10.268264 11.367145 11.386861 10.303461 9.083357 31 C 8.911378 10.036433 10.117915 9.085109 7.830565 32 H 7.761374 8.185108 7.909240 7.165146 6.686130 33 H 8.994876 9.944493 9.993446 9.095078 8.052659 34 H 5.046310 5.933753 5.780064 4.672026 3.486323 35 H 6.797127 8.063770 8.385359 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190143 8.970350 8.591789 7.330637 6.363144 42 H 11.865145 12.848920 12.675951 11.480408 10.375944 43 H 10.999973 12.151715 12.254724 11.216853 9.963311 44 H 7.014838 8.169443 8.490480 7.730030 6.501689 45 H 5.329025 6.429455 6.741461 6.042617 4.859319 46 H 6.421433 7.399891 7.262383 6.094714 4.867643 47 H 6.813359 7.961427 8.092920 7.109056 5.797986 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541935 5.454306 6.250345 7.045547 7.114184 33 H 3.003855 3.439678 3.809128 3.825682 3.427347 34 H 3.193489 3.610492 4.997587 5.877848 5.633200 35 H 2.759085 4.045833 5.007392 5.058870 4.098645 36 H 7.272080 8.294959 9.591129 10.017107 9.193433 37 H 8.274163 9.081171 10.453929 11.100054 10.457232 38 H 9.982897 10.554103 11.939670 12.772529 12.313096 39 H 8.090877 8.121496 9.406833 10.543286 10.526765 40 H 5.850885 6.085926 7.431116 8.438505 8.276086 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726527 3.959719 4.887277 4.937909 4.012273 45 H 3.452594 4.467018 5.684715 6.104644 5.407502 46 H 3.330277 3.687991 4.792460 5.498560 5.264545 47 H 4.011964 4.752238 5.686138 6.010540 5.442428 48 H 2.666318 3.208605 3.972330 4.292070 3.896369 31 32 33 34 35 31 C 0.000000 32 H 6.413230 0.000000 33 H 2.985641 4.160225 0.000000 34 H 4.430153 4.904142 4.871756 0.000000 35 H 2.818477 7.099681 4.746432 3.496034 0.000000 36 H 7.823069 8.658676 8.503208 5.196761 5.216681 37 H 9.077263 8.223370 9.177915 5.574807 6.812900 38 H 10.968042 8.931057 10.784752 6.955772 8.937266 39 H 9.386357 7.220400 9.367226 4.969289 8.062794 40 H 7.080897 6.347598 7.469303 2.716924 5.603335 41 H 3.370826 5.078904 4.003724 3.170886 4.529641 42 H 3.392104 7.810226 4.588059 6.932724 6.068788 43 H 2.137154 7.923280 3.976944 6.554193 4.568838 44 H 2.783442 5.160957 2.709678 3.634153 2.581680 45 H 4.090470 4.596333 3.803753 2.544772 3.047860 46 H 4.263414 7.280262 6.127748 2.638606 3.063296 47 H 4.439472 8.510893 6.752210 3.891697 2.521596 48 H 3.086872 7.768244 5.615346 3.736400 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480204 0.000000 41 H 8.194098 8.743704 10.009853 7.271394 5.399482 42 H 11.085383 12.184613 13.843440 11.519446 9.460381 43 H 9.704467 11.105263 13.066678 11.492358 9.196626 44 H 5.979372 7.016392 8.971320 8.255875 6.075090 45 H 4.761633 5.419009 7.242098 6.629225 4.570229 46 H 5.819865 6.867588 8.431894 6.314251 3.972005 47 H 5.435423 7.015249 8.902936 7.514372 5.115279 48 H 6.733471 8.114481 9.912037 8.024180 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446829 5.933758 4.492459 0.000000 45 H 4.541889 7.159915 6.058748 1.774487 0.000000 46 H 3.526079 6.463847 6.099971 4.760916 4.392315 47 H 4.919926 6.935396 6.024053 4.927450 4.838890 48 H 3.562832 5.198338 4.597858 4.426218 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334361 0.0738687 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3700693519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3156924105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000021 -0.000004 0.000002 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2770 365. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000174 -0.000003194 -0.000002177 2 9 -0.000000351 -0.000001486 -0.000001043 3 9 0.000002510 0.000003110 0.000001534 4 8 0.000000647 0.000000940 0.000000388 5 7 -0.000002102 0.000000890 0.000001115 6 7 -0.000002414 0.000001286 0.000001524 7 7 -0.000003058 0.000002523 0.000002380 8 7 0.000000359 -0.000001012 -0.000000733 9 7 -0.000000247 0.000001642 0.000001251 10 6 -0.000002831 0.000002408 0.000002392 11 6 -0.000002246 0.000001191 0.000001481 12 6 -0.000001531 -0.000000279 0.000000193 13 6 0.000000317 -0.000000105 -0.000000195 14 6 0.000000898 -0.000001417 -0.000001081 15 6 0.000002518 -0.000001035 -0.000001390 16 6 0.000000219 -0.000001715 -0.000001383 17 6 -0.000000495 -0.000002883 -0.000001817 18 6 -0.000000130 -0.000001626 -0.000001028 19 6 -0.000000247 0.000001080 0.000000834 20 6 -0.000000193 -0.000000899 -0.000000546 21 6 -0.000000978 -0.000001376 -0.000000803 22 6 -0.000001111 -0.000000722 -0.000000288 23 6 -0.000000230 0.000000431 0.000000372 24 6 0.000000633 0.000000929 0.000000469 25 6 0.000000557 0.000000282 0.000000028 26 6 0.000000662 0.000000409 -0.000000003 27 6 0.000001451 0.000001536 0.000000674 28 6 0.000001767 0.000001951 0.000000847 29 6 0.000001441 0.000001255 0.000000538 30 6 0.000000767 0.000000025 -0.000000114 31 6 0.000000340 -0.000000375 -0.000000507 32 1 -0.000003155 0.000003150 0.000003001 33 1 -0.000002175 0.000000876 0.000001308 34 1 0.000000589 0.000000416 0.000000312 35 1 0.000000517 -0.000002036 -0.000001493 36 1 -0.000000924 -0.000003523 -0.000002250 37 1 -0.000001648 -0.000002311 -0.000001200 38 1 -0.000001686 -0.000001135 -0.000000365 39 1 0.000001271 0.000001812 0.000000966 40 1 0.000001310 0.000000641 0.000000099 41 1 0.000001691 0.000002117 0.000001078 42 1 0.000001777 0.000001569 0.000000686 43 1 0.000000473 -0.000000583 -0.000000508 44 1 -0.000001889 -0.000001073 -0.000000170 45 1 -0.000001777 -0.000000654 -0.000000015 46 1 0.000002969 -0.000000323 -0.000000966 47 1 0.000002999 -0.000001896 -0.000002092 48 1 0.000002916 -0.000000810 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001491 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 0.000000051 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= -6.82D-12 DEPred=-1.15D-11 R= 5.91D-01 Trust test= 5.91D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.18716976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018564D-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 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 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D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03132 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000020 0.000004 NO Predicted change in Energy=-8.559312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974797 6.693974 2 9 0 -2.038123 10.787590 2.824719 3 9 0 2.440940 9.512460 0.035164 4 8 0 1.047968 8.396767 4.481099 5 7 0 1.087951 11.138988 5.108303 6 7 0 2.083376 10.848635 5.971056 7 7 0 2.747604 12.428237 4.491588 8 7 0 -0.526357 7.362086 6.472251 9 7 0 3.815190 4.285613 11.925235 10 6 0 3.051665 11.648977 5.561508 11 6 0 1.503436 12.072357 4.231492 12 6 0 -0.148071 10.400035 5.135560 13 6 0 -0.088705 9.166191 4.191895 14 6 0 -1.387572 8.313195 4.362780 15 6 0 -1.368402 7.090119 3.438882 16 6 0 -1.515883 7.867165 5.790909 17 6 0 -2.201039 7.295011 8.054205 18 6 0 -0.886085 7.039121 7.760473 19 6 0 3.019296 4.756720 11.220324 20 6 0 0.115066 6.461038 8.663562 21 6 0 -0.087288 6.431104 10.051187 22 6 0 0.859971 5.870667 10.893297 23 6 0 2.038726 5.334188 10.354925 24 6 0 2.256672 5.368007 8.970775 25 6 0 1.300302 5.927609 8.137036 26 6 0 0.048405 9.649376 2.757047 27 6 0 1.189588 9.340261 2.017447 28 6 0 1.330594 9.824670 0.724673 29 6 0 0.366469 10.621250 0.122431 30 6 0 -0.777355 10.936648 0.850037 31 6 0 -0.915587 10.450053 2.140772 32 1 0 4.011472 11.675338 6.058932 33 1 0 0.873571 12.455478 3.441219 34 1 0 0.878919 7.970451 5.343519 35 1 0 -2.246651 8.942986 4.115823 36 1 0 -2.738718 7.101023 8.971623 37 1 0 -0.983932 6.867200 10.480749 38 1 0 0.701006 5.852533 11.966630 39 1 0 3.171268 4.953739 8.558874 40 1 0 1.460931 5.950266 7.064519 41 1 0 1.965238 8.729722 2.462906 42 1 0 0.512649 10.983702 -0.889365 43 1 0 -1.563612 11.555349 0.430272 44 1 0 -0.969558 11.061131 4.855784 45 1 0 -0.295157 10.072930 6.166297 46 1 0 -0.483392 6.483233 3.642201 47 1 0 -2.259514 6.476105 3.593540 48 1 0 -1.340545 7.402893 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240706 4.790770 0.000000 5 N 5.404238 3.887232 5.496628 2.813318 0.000000 6 N 5.880686 5.185548 6.094918 3.050196 1.348895 7 N 7.594312 5.326665 5.334372 4.375114 2.190194 8 N 2.554236 5.227237 7.407095 2.741123 4.327971 9 N 9.347171 12.623643 13.060715 8.942833 10.043761 10 C 7.166404 5.842769 5.956355 3.969755 2.078860 11 C 6.565020 4.021477 5.004114 3.712103 1.346330 12 C 4.052358 3.010395 5.788334 2.423202 1.440328 13 C 4.016549 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745347 3.807494 5.653682 2.938093 5.021352 16 C 1.737269 4.195224 7.175797 2.927357 4.236830 17 C 1.715935 6.290642 9.527333 4.953484 5.854225 18 C 2.542637 6.303957 8.767377 4.042036 5.266852 19 C 8.187102 11.508043 12.167965 7.909060 9.045454 20 C 3.981205 7.579404 9.442994 4.702165 5.955635 21 C 4.702655 8.660634 10.779955 6.014859 6.926577 22 C 6.077075 9.883169 11.561193 6.894405 7.827729 23 C 6.762002 10.152058 11.140790 6.697972 7.882050 24 C 6.290518 9.251549 9.851680 5.549013 7.041933 25 C 4.973161 7.936322 8.932668 4.418857 6.031317 26 C 5.250954 2.377754 3.626516 2.353828 2.971195 27 C 6.422947 3.628302 2.350528 2.641935 3.577589 28 C 7.600969 4.084810 1.343788 4.028588 4.582850 29 C 7.841916 3.621063 2.353818 4.940723 5.064336 30 C 6.917147 2.347579 3.612445 4.792433 4.653294 31 C 5.584533 1.357130 4.071725 3.680850 3.646235 32 H 7.950039 6.917068 6.590174 4.692647 3.120632 33 H 6.755083 3.411727 4.766468 4.193435 2.135012 34 H 4.103583 4.773863 5.744244 0.976776 3.184124 35 H 2.854103 2.261194 6.240961 3.359508 4.114245 36 H 2.453039 7.201808 10.606799 6.015210 6.773020 37 H 4.428904 8.665770 11.306520 6.516440 7.169661 38 H 6.780367 10.743935 12.600886 7.913703 8.667928 39 H 7.116240 9.698047 9.693759 5.743788 7.382679 40 H 4.909278 7.322499 7.941126 3.581894 5.557763 41 H 6.564035 4.515821 2.594784 2.241728 3.684063 42 H 8.880976 4.509914 2.595691 5.985037 6.027197 43 H 7.355698 2.558905 4.512865 5.762481 5.393340 44 H 4.124464 2.311251 6.104774 3.362980 2.074409 45 H 3.460579 3.835989 6.737295 2.730091 2.041768 46 H 4.225127 4.648974 5.544245 2.590449 5.127829 47 H 3.521548 4.385088 6.631423 3.926340 5.936539 48 H 4.645034 3.482842 4.929886 3.325332 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383826 6.348837 0.000000 9 N 9.029103 11.077056 7.618973 0.000000 10 C 1.321310 1.358097 5.657661 9.762127 0.000000 11 C 2.204519 1.319944 5.597117 11.187996 2.084516 12 C 2.424593 3.593499 3.340506 9.959582 3.461156 13 C 3.273219 4.333060 2.940469 9.943087 4.231074 14 C 4.589388 5.835224 2.469041 10.024014 5.680776 15 C 5.696764 6.822404 3.159800 10.332138 6.695201 16 C 4.677209 6.377220 1.303263 8.881318 5.934411 17 C 5.943397 7.970653 2.304699 7.761208 7.263708 18 C 5.150933 7.275429 1.375945 6.857772 6.449193 19 C 8.095813 10.207932 6.473313 1.162879 8.917760 20 C 5.511338 7.742292 2.454619 5.390909 6.720198 21 C 6.393265 8.655135 3.724016 4.831616 7.565477 22 C 7.106712 9.356643 4.867431 3.508647 8.162130 23 C 7.044816 9.230751 5.076138 2.592529 7.992462 24 C 6.250251 8.375618 4.238422 3.511323 7.190667 25 C 5.433339 7.592242 2.857607 4.834383 6.514190 26 C 3.988631 4.244570 4.400544 11.270061 4.569789 27 C 4.324936 4.252574 5.167488 11.428365 4.621458 28 C 5.398121 4.793342 6.522825 12.739975 5.448408 29 C 6.099662 5.293821 7.193018 13.832575 6.152240 30 C 5.866546 5.283093 6.667068 13.710863 6.112837 31 C 4.880954 4.781058 5.333737 12.494650 5.373820 32 H 2.099694 2.149602 6.274302 9.437164 1.081367 33 H 3.231972 2.148492 6.090123 12.139948 3.144864 34 H 3.182524 4.908118 1.902353 8.094362 4.277838 35 H 5.081586 6.101701 3.318345 10.928127 6.122462 36 H 6.804454 8.862824 3.348067 7.720367 8.114266 37 H 6.752595 8.984405 4.064768 5.637615 7.959294 38 H 7.925837 10.163891 5.828668 3.486415 8.952650 39 H 6.529174 8.520002 4.881246 3.491907 7.336533 40 H 5.057383 7.087990 2.508651 5.651563 6.104488 41 H 4.100105 4.290299 4.914603 10.616407 4.393598 42 H 7.039232 6.003029 8.269766 14.831896 6.964406 43 H 6.670851 5.986887 7.427306 14.625825 6.902111 44 H 3.257206 3.977299 4.061075 10.898559 4.124785 45 H 2.509433 4.196488 2.737834 9.140752 3.748455 46 H 5.573921 6.819374 2.963682 9.587283 6.547158 47 H 6.605474 7.829789 3.475021 10.541225 7.670732 48 H 6.033842 6.809996 4.161060 11.277627 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952257 2.506223 1.501652 2.481448 17 C 7.152573 4.730152 4.783378 3.914721 4.694302 18 C 6.595224 4.327883 4.230247 3.663204 4.348721 19 C 10.230354 8.882768 8.860130 8.893531 9.232956 20 C 7.284073 5.294501 5.230218 4.917838 5.467514 21 C 8.259721 6.318188 6.466221 6.131148 6.767432 22 C 9.124399 7.394786 7.527898 7.325643 7.875343 23 C 9.120630 7.595173 7.562615 7.517964 7.907178 24 C 8.244785 6.768528 6.539471 6.571777 6.834375 25 C 7.283712 5.577565 5.289791 5.211592 5.526850 26 C 3.187779 2.501882 1.520216 2.534914 3.003671 27 C 3.530558 3.554586 2.528351 3.632796 3.691467 28 C 4.168902 4.687581 3.803897 4.786315 4.704177 29 C 4.503641 5.044318 4.345678 5.136569 5.145630 30 C 4.233921 4.364592 3.844058 4.426539 4.674103 31 C 3.585338 3.091979 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156849 6.582599 7.538696 33 H 1.080761 2.852962 3.508404 4.808384 5.814940 34 H 4.295609 2.645909 1.921543 2.493251 3.074586 35 H 4.885642 2.750798 2.170792 1.093454 2.159325 36 H 8.073344 5.684216 5.842370 4.953421 5.699922 37 H 8.504932 6.461473 6.755477 6.299473 7.055877 38 H 9.958035 8.250104 8.488255 8.260481 8.862086 39 H 8.496035 7.238731 6.887864 7.048132 7.168476 40 H 6.745950 5.109815 4.582086 4.582226 4.738105 41 H 3.809772 3.794615 2.720035 3.876126 3.841092 42 H 5.328227 6.089083 5.429933 6.190919 6.118174 43 H 4.911554 5.047598 4.693958 5.099724 5.387775 44 H 2.743724 1.090947 2.192590 2.822932 4.235047 45 H 3.313022 1.091353 2.182444 2.746399 4.181842 46 H 5.960961 4.205223 2.766985 2.164609 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768578 4.234728 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850662 6.217951 5.720225 10.217207 6.712441 27 C 4.871202 7.219547 6.525796 10.442683 7.322252 28 C 6.131966 8.520191 7.885140 11.776863 8.707324 29 C 6.577224 8.976024 8.528788 12.829397 9.503762 30 C 5.863393 8.196856 7.934524 12.654996 9.048684 31 C 4.511670 6.824615 6.573915 11.416462 7.715004 32 H 6.717565 7.858987 6.955272 8.688593 7.011063 33 H 5.681827 7.573855 7.147676 11.153003 7.986333 34 H 2.438423 4.158146 3.134371 7.031793 3.726189 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748179 2.727459 4.585513 2.162159 38 H 6.863881 5.080322 4.649581 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674096 6.856982 42 H 7.645509 10.047785 9.609155 13.845690 10.576908 43 H 6.507028 8.756778 8.636389 13.551739 9.826344 44 H 3.372588 5.092161 4.961930 9.806321 6.069303 45 H 2.548821 3.861789 3.477727 8.049278 4.410258 46 H 2.756493 4.803652 4.175085 8.525117 5.056947 47 H 2.704896 4.535588 4.423417 9.433448 5.598570 48 H 3.435119 5.728403 5.400112 10.195724 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973717 9.007544 8.961583 7.862377 6.660561 27 C 8.639132 9.535589 9.288875 8.078753 7.007698 28 C 10.025495 10.920465 10.649302 9.419005 8.374433 29 C 10.786261 11.782323 11.638444 10.462438 9.334678 30 C 10.268267 11.367150 11.386869 10.303469 9.083364 31 C 8.911380 10.036438 10.117922 9.085117 7.830571 32 H 7.761438 8.185185 7.909328 7.165234 6.686206 33 H 8.994888 9.944516 9.993482 9.095120 8.052694 34 H 5.046314 5.933758 5.780071 4.672034 3.486331 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190148 8.970357 8.591799 7.330649 6.363154 42 H 11.865149 12.848925 12.675960 11.480418 10.375952 43 H 10.999975 12.151719 12.254731 11.216861 9.963317 44 H 7.014825 8.169435 8.490477 7.730031 6.501687 45 H 5.329022 6.429453 6.741460 6.042618 4.859319 46 H 6.421427 7.399882 7.262372 6.094701 4.867631 47 H 6.813354 7.961419 8.092908 7.109042 5.797973 48 H 7.821817 8.914313 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541919 5.454284 6.250311 7.045508 7.114150 33 H 3.003864 3.439705 3.809153 3.825689 3.427335 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058868 4.098644 36 H 7.272077 8.294959 9.591128 10.017104 9.193429 37 H 8.274164 9.081173 10.453931 11.100055 10.457232 38 H 9.982901 10.554109 11.939675 12.772534 12.313100 39 H 8.090888 8.121509 9.406846 10.543299 10.526776 40 H 5.850894 6.085937 7.431127 8.438514 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726536 3.959731 4.887292 4.937924 4.012288 45 H 3.452595 4.467016 5.684714 6.104647 5.407509 46 H 3.330280 3.687994 4.792465 5.498566 5.264552 47 H 4.011965 4.752238 5.686138 6.010542 5.442431 48 H 2.666319 3.208603 3.972330 4.292073 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413206 0.000000 33 H 2.985628 4.160224 0.000000 34 H 4.430154 4.904171 4.871780 0.000000 35 H 2.818476 7.099685 4.746417 3.496034 0.000000 36 H 7.823064 8.658706 8.503187 5.196763 5.216680 37 H 9.077264 8.223425 9.177916 5.574810 6.812902 38 H 10.968046 8.931133 10.784771 6.955776 8.937268 39 H 9.386367 7.220495 9.367278 4.969298 8.062794 40 H 7.080904 6.347669 7.469343 2.716933 5.603334 41 H 3.370826 5.078890 4.003760 3.170885 4.529639 42 H 3.392104 7.810182 4.588066 6.932725 6.068786 43 H 2.137154 7.923243 3.976921 6.554194 4.568837 44 H 2.783455 5.160957 2.709672 3.634152 2.581675 45 H 4.090477 4.596335 3.803750 2.544766 3.047875 46 H 4.263419 7.280271 6.127761 2.638597 3.063296 47 H 4.439475 8.510902 6.752209 3.891691 2.521596 48 H 3.086877 7.768239 5.615350 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743706 10.009858 7.271408 5.399494 42 H 11.085380 12.184614 13.843445 11.519458 9.460390 43 H 9.704462 11.105263 13.066682 11.492368 9.196633 44 H 5.979340 7.016373 8.971310 8.255880 6.075091 45 H 4.761625 5.419005 7.242096 6.629226 4.570230 46 H 5.819871 6.867584 8.431886 6.314235 3.971991 47 H 5.435433 7.015248 8.902930 7.514355 5.115263 48 H 6.733477 8.114480 9.912032 8.024168 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446838 5.933774 4.492473 0.000000 45 H 4.541882 7.159917 6.058757 1.774487 0.000000 46 H 3.526080 6.463854 6.099978 4.760913 4.392313 47 H 4.919924 6.935399 6.024057 4.927444 4.838897 48 H 3.562827 5.198341 4.597865 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3691830018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3148060780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000017 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3496 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2579 477. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000384 -0.000003300 -0.000002232 2 9 -0.000000318 -0.000001579 -0.000000910 3 9 0.000002538 0.000003070 0.000001527 4 8 0.000000798 0.000000725 0.000000494 5 7 -0.000002103 0.000000540 0.000000936 6 7 -0.000002413 0.000001655 0.000001761 7 7 -0.000002646 0.000002156 0.000002340 8 7 0.000000391 -0.000000960 -0.000000889 9 7 -0.000000283 0.000001649 0.000001213 10 6 -0.000002847 0.000002419 0.000002364 11 6 -0.000002533 0.000001546 0.000001688 12 6 -0.000001430 -0.000000465 0.000000020 13 6 0.000000075 -0.000000076 -0.000000085 14 6 0.000000870 -0.000001158 -0.000001159 15 6 0.000002556 -0.000001093 -0.000001378 16 6 0.000000586 -0.000001700 -0.000001281 17 6 -0.000000559 -0.000002772 -0.000001877 18 6 -0.000000099 -0.000001615 -0.000001133 19 6 -0.000000217 0.000001112 0.000000860 20 6 -0.000000143 -0.000000933 -0.000000628 21 6 -0.000001025 -0.000001427 -0.000000703 22 6 -0.000000996 -0.000000759 -0.000000230 23 6 -0.000000246 0.000000423 0.000000314 24 6 0.000000617 0.000000912 0.000000492 25 6 0.000000676 0.000000261 0.000000038 26 6 0.000000667 0.000000321 0.000000110 27 6 0.000001395 0.000001545 0.000000747 28 6 0.000001796 0.000001964 0.000000975 29 6 0.000001492 0.000001203 0.000000453 30 6 0.000000735 0.000000039 -0.000000182 31 6 0.000000339 -0.000000380 -0.000000183 32 1 -0.000003226 0.000003131 0.000002991 33 1 -0.000002285 0.000000981 0.000001155 34 1 0.000000556 0.000000587 0.000000134 35 1 0.000000429 -0.000001960 -0.000001541 36 1 -0.000000931 -0.000003519 -0.000002242 37 1 -0.000001668 -0.000002292 -0.000001184 38 1 -0.000001686 -0.000001129 -0.000000371 39 1 0.000001226 0.000001839 0.000000983 40 1 0.000001278 0.000000639 0.000000138 41 1 0.000001697 0.000002125 0.000001052 42 1 0.000001779 0.000001590 0.000000650 43 1 0.000000429 -0.000000551 -0.000000509 44 1 -0.000001874 -0.000000980 -0.000000320 45 1 -0.000001857 -0.000000774 -0.000000065 46 1 0.000002943 -0.000000326 -0.000000973 47 1 0.000002985 -0.000001888 -0.000002073 48 1 0.000002917 -0.000000799 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000053 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -2.59D-11 DEPred=-8.56D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.56346081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86220 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00000 -0.00000 1.24103 D6 -0.87300 -0.00000 0.00000 -0.00000 -0.00000 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00000 -0.00000 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00001 -0.00001 3.05678 D10 -0.01234 0.00000 0.00000 0.00001 0.00001 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00001 0.00001 -3.04850 D13 0.09834 -0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00001 -0.00001 -1.57562 D15 2.56756 -0.00000 0.00000 -0.00001 -0.00001 2.56755 D16 0.51698 -0.00000 0.00000 -0.00001 -0.00001 0.51697 D17 1.45053 -0.00000 0.00000 -0.00001 -0.00001 1.45052 D18 -0.68948 0.00000 0.00000 -0.00001 -0.00001 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00001 -0.00001 -2.74007 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D25 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D28 0.01449 -0.00000 0.00000 0.00000 0.00000 0.01449 D29 -3.13913 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000016 0.000004 NO Predicted change in Energy=-6.973586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974781 6.693967 2 9 0 -2.038127 10.787591 2.824719 3 9 0 2.440936 9.512461 0.035161 4 8 0 1.047963 8.396767 4.481096 5 7 0 1.087952 11.138978 5.108313 6 7 0 2.083362 10.848623 5.971082 7 7 0 2.747629 12.428203 4.491610 8 7 0 -0.526358 7.362091 6.472248 9 7 0 3.815203 4.285639 11.925232 10 6 0 3.051667 11.648948 5.561540 11 6 0 1.503460 12.072337 4.231501 12 6 0 -0.148076 10.400036 5.135556 13 6 0 -0.088709 9.166191 4.191892 14 6 0 -1.387577 8.313197 4.362778 15 6 0 -1.368411 7.090123 3.438877 16 6 0 -1.515887 7.867164 5.790906 17 6 0 -2.201043 7.295000 8.054199 18 6 0 -0.886086 7.039119 7.760468 19 6 0 3.019307 4.756742 11.220321 20 6 0 0.115068 6.461042 8.663558 21 6 0 -0.087286 6.431108 10.051183 22 6 0 0.859977 5.870677 10.893294 23 6 0 2.038734 5.334204 10.354921 24 6 0 2.256680 5.368022 8.970771 25 6 0 1.300306 5.927620 8.137033 26 6 0 0.048401 9.649377 2.757045 27 6 0 1.189584 9.340262 2.017445 28 6 0 1.330590 9.824672 0.724671 29 6 0 0.366465 10.621252 0.122430 30 6 0 -0.777359 10.936650 0.850036 31 6 0 -0.915591 10.450055 2.140771 32 1 0 4.011467 11.675302 6.058977 33 1 0 0.873609 12.455461 3.441217 34 1 0 0.878914 7.970454 5.343518 35 1 0 -2.246656 8.942990 4.115823 36 1 0 -2.738722 7.101005 8.971615 37 1 0 -0.983932 6.867200 10.480745 38 1 0 0.701012 5.852544 11.966627 39 1 0 3.171278 4.953759 8.558871 40 1 0 1.460936 5.950276 7.064515 41 1 0 1.965234 8.729722 2.462904 42 1 0 0.512645 10.983704 -0.889366 43 1 0 -1.563616 11.555352 0.430271 44 1 0 -0.969555 11.061139 4.855770 45 1 0 -0.295176 10.072933 6.166292 46 1 0 -0.483401 6.483235 3.642193 47 1 0 -2.259523 6.476110 3.593536 48 1 0 -1.340556 7.402898 2.391824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629172 4.240704 4.790771 0.000000 5 N 5.404243 3.887241 5.496634 2.813311 0.000000 6 N 5.880676 5.185556 6.094944 3.050197 1.348895 7 N 7.594317 5.326687 5.334374 4.375094 2.190194 8 N 2.554237 5.227233 7.407092 2.741118 4.327956 9 N 9.347172 12.623636 13.060707 8.942827 10.043732 10 C 7.166398 5.842784 5.956378 3.969744 2.078860 11 C 6.565033 4.021498 5.004108 3.712087 1.346330 12 C 4.052368 3.010391 5.788333 2.423203 1.440328 13 C 4.016553 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439844 3.830027 15 C 3.745340 3.807489 5.653682 2.938095 5.021351 16 C 1.737269 4.195222 7.175795 2.927354 4.236824 17 C 1.715935 6.290643 9.527332 4.953482 5.854221 18 C 2.542637 6.303955 8.767374 4.042033 5.266840 19 C 8.187103 11.508036 12.167956 7.909053 9.045425 20 C 3.981206 7.579400 9.442989 4.702160 5.955616 21 C 4.702656 8.660630 10.779951 6.014854 6.926558 22 C 6.077075 9.883164 11.561188 6.894400 7.827706 23 C 6.762003 10.152052 11.140783 6.697965 7.882024 24 C 6.290518 9.251543 9.851672 5.549006 7.041906 25 C 4.973161 7.936317 8.932662 4.418850 6.031294 26 C 5.250957 2.377753 3.626516 2.353828 2.971201 27 C 6.422948 3.628301 2.350528 2.641935 3.577594 28 C 7.600970 4.084809 1.343788 4.028588 4.582858 29 C 7.841919 3.621063 2.353818 4.940723 5.064347 30 C 6.917150 2.347579 3.612445 4.792432 4.653305 31 C 5.584537 1.357130 4.071725 3.680850 3.646245 32 H 7.950026 6.917084 6.590205 4.692638 3.120632 33 H 6.755105 3.411754 4.766442 4.193416 2.135012 34 H 4.103582 4.773860 5.744245 0.976776 3.184111 35 H 2.854104 2.261191 6.240962 3.359508 4.114245 36 H 2.453039 7.201810 10.606798 6.015209 6.773018 37 H 4.428905 8.665767 11.306517 6.516437 7.169646 38 H 6.780368 10.743930 12.600881 7.913698 8.667905 39 H 7.116239 9.698040 9.693750 5.743781 7.382651 40 H 4.909277 7.322494 7.941120 3.581888 5.557740 41 H 6.564036 4.515820 2.594784 2.241729 3.684064 42 H 8.880978 4.509914 2.595691 5.985037 6.027208 43 H 7.355702 2.558906 4.512865 5.762481 5.393353 44 H 4.124490 2.311243 6.104762 3.362980 2.074409 45 H 3.460580 3.835977 6.737299 2.730098 2.041768 46 H 4.225120 4.648969 5.544243 2.590451 5.127826 47 H 3.521537 4.385084 6.631423 3.926341 5.936538 48 H 4.645028 3.482837 4.929888 3.325336 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383801 6.348812 0.000000 9 N 9.029060 11.076994 7.618972 0.000000 10 C 1.321310 1.358097 5.657632 9.762063 0.000000 11 C 2.204519 1.319944 5.597100 11.187954 2.084516 12 C 2.424593 3.593499 3.340502 9.959575 3.461156 13 C 3.273222 4.333055 2.940466 9.943081 4.231073 14 C 4.589384 5.835221 2.469042 10.024014 5.680771 15 C 5.696764 6.822399 3.159804 10.332144 6.695198 16 C 4.677195 6.377210 1.303263 8.881318 5.934395 17 C 5.943377 7.970644 2.304699 7.761209 7.263688 18 C 5.150906 7.275406 1.375945 6.857772 6.449163 19 C 8.095771 10.207873 6.473313 1.162879 8.917698 20 C 5.511304 7.742256 2.454619 5.390909 6.720156 21 C 6.393229 8.655099 3.724015 4.831616 7.565433 22 C 7.106671 9.356598 4.867431 3.508647 8.162078 23 C 7.044775 9.230698 5.076138 2.592529 7.992405 24 C 6.250212 8.375564 4.238423 3.511323 7.190611 25 C 5.433304 7.592196 2.857607 4.834383 6.514140 26 C 3.988645 4.244575 4.400541 11.270054 4.569801 27 C 4.324956 4.252573 5.167484 11.428357 4.621472 28 C 5.398145 4.793349 6.522822 12.739966 5.448430 29 C 6.099686 5.293840 7.193014 13.832567 6.152267 30 C 5.866566 5.283118 6.667065 13.710855 6.112862 31 C 4.880968 4.781076 5.333734 12.494643 5.373838 32 H 2.099694 2.149602 6.274268 9.437085 1.081367 33 H 3.231973 2.148492 6.090113 12.139912 3.144864 34 H 3.182512 4.908092 1.902348 8.094357 4.277816 35 H 5.081582 6.101705 3.318344 10.928126 6.122462 36 H 6.804434 8.862817 3.348067 7.720368 8.114246 37 H 6.752560 8.984377 4.064768 5.637615 7.959255 38 H 7.925796 10.163848 5.828667 3.486415 8.952598 39 H 6.529137 8.519941 4.881246 3.491906 7.336474 40 H 5.057352 7.087944 2.508652 5.651562 6.104443 41 H 4.100123 4.290286 4.914600 10.616398 4.393606 42 H 7.039257 6.003052 8.269762 14.831887 6.964436 43 H 6.670869 5.986917 7.427303 14.625818 6.902139 44 H 3.257205 3.977302 4.061082 10.898560 4.124785 45 H 2.509431 4.196489 2.737831 9.140754 3.748454 46 H 5.573921 6.819362 2.963687 9.587291 6.547151 47 H 6.605471 7.829784 3.475026 10.541234 7.670726 48 H 6.033848 6.809996 4.161063 11.277634 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952258 2.506222 1.501652 2.481447 17 C 7.152574 4.730158 4.783379 3.914721 4.694299 18 C 6.595212 4.327884 4.230245 3.663204 4.348723 19 C 10.230314 8.882761 8.860125 8.893531 9.232963 20 C 7.284051 5.294499 5.230215 4.917838 5.467518 21 C 8.259700 6.318186 6.466218 6.131148 6.767435 22 C 9.124371 7.394782 7.527895 7.325643 7.875347 23 C 9.120594 7.595168 7.562610 7.517965 7.907184 24 C 8.244747 6.768522 6.539466 6.571778 6.834381 25 C 7.283681 5.577561 5.289787 5.211593 5.526856 26 C 3.187782 2.501881 1.520215 2.534913 3.003669 27 C 3.530553 3.554585 2.528351 3.632796 3.691467 28 C 4.168902 4.687580 3.803897 4.786314 4.704176 29 C 4.503651 5.044316 4.345677 5.136568 5.145628 30 C 4.233938 4.364589 3.844057 4.426537 4.674100 31 C 3.585353 3.091976 2.557173 3.118693 3.630326 32 H 3.128483 4.447562 5.156849 6.582592 7.538692 33 H 1.080761 2.852963 3.508399 4.808387 5.814938 34 H 4.295589 2.645907 1.921542 2.493252 3.074591 35 H 4.885649 2.750796 2.170792 1.093455 2.159325 36 H 8.073347 5.684223 5.842372 4.953421 5.699918 37 H 8.504917 6.461473 6.755475 6.299473 7.055878 38 H 9.958008 8.250101 8.488251 8.260480 8.862089 39 H 8.495993 7.238724 6.887859 7.048133 7.168484 40 H 6.745918 5.109811 4.582082 4.582227 4.738112 41 H 3.809757 3.794615 2.720035 3.876126 3.841093 42 H 5.328238 6.089081 5.429932 6.190918 6.118172 43 H 4.911576 5.047595 4.693957 5.099722 5.387771 44 H 2.743727 1.090947 2.192590 2.822937 4.235050 45 H 3.313024 1.091353 2.182444 2.746393 4.181839 46 H 5.960953 4.205223 2.766984 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146938 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720223 10.217200 6.712437 27 C 4.871201 7.219546 6.525793 10.442675 7.322248 28 C 6.131965 8.520190 7.885137 11.776856 8.707320 29 C 6.577223 8.976024 8.528785 12.829389 9.503758 30 C 5.863392 8.196857 7.934522 12.654989 9.048681 31 C 4.511669 6.824616 6.573914 11.416455 7.715000 32 H 6.717545 7.858959 6.955234 8.688516 7.011010 33 H 5.681830 7.573866 7.147671 11.152970 7.986318 34 H 2.438421 4.158144 3.134367 7.031787 3.726184 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596059 2.151553 41 H 4.892628 7.118909 6.249188 9.674089 6.856977 42 H 7.645508 10.047785 9.609153 13.845682 10.576904 43 H 6.507027 8.756779 8.636387 13.551732 9.826341 44 H 3.372601 5.092182 4.961943 9.806322 6.069312 45 H 2.548816 3.861791 3.477728 8.049279 4.410260 46 H 2.756492 4.803649 4.175086 8.525125 5.056952 47 H 2.704895 4.535583 4.423418 9.433457 5.598574 48 H 3.435119 5.728401 5.400113 10.195730 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007539 8.961577 7.862371 6.660556 27 C 8.639128 9.535584 9.288868 8.078746 7.007692 28 C 10.025491 10.920459 10.649295 9.418998 8.374427 29 C 10.786257 11.782318 11.638438 10.462432 9.334672 30 C 10.268263 11.367145 11.386863 10.303463 9.083359 31 C 8.911377 10.036433 10.117916 9.085112 7.830567 32 H 7.761382 8.185119 7.909256 7.165165 6.686147 33 H 8.994876 9.944496 9.993454 9.095089 8.052668 34 H 5.046309 5.933753 5.780065 4.672029 3.486326 35 H 6.797127 8.063770 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190144 8.970352 8.591792 7.330642 6.363148 42 H 11.865145 12.848920 12.675953 11.480411 10.375947 43 H 10.999972 12.151715 12.254725 11.216856 9.963313 44 H 7.014835 8.169441 8.490480 7.730033 6.501691 45 H 5.329023 6.429454 6.741462 6.042620 4.859322 46 H 6.421431 7.399888 7.262379 6.094710 4.867638 47 H 6.813358 7.961425 8.092916 7.109051 5.797982 48 H 7.821819 8.914316 8.894381 7.769387 6.492921 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541933 5.454303 6.250340 7.045541 7.114179 33 H 3.003859 3.439685 3.809134 3.825685 3.427346 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098643 36 H 7.272079 8.294959 9.591128 10.017105 9.193430 37 H 8.274162 9.081170 10.453928 11.100052 10.457230 38 H 9.982897 10.554104 11.939670 12.772529 12.313095 39 H 8.090881 8.121501 9.406838 10.543291 10.526769 40 H 5.850889 6.085931 7.431121 8.438509 8.276089 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726528 3.959721 4.887279 4.937911 4.012275 45 H 3.452594 4.467018 5.684715 6.104645 5.407503 46 H 3.330278 3.687992 4.792462 5.498562 5.264548 47 H 4.011964 4.752238 5.686138 6.010540 5.442428 48 H 2.666319 3.208605 3.972330 4.292071 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413226 0.000000 33 H 2.985640 4.160225 0.000000 34 H 4.430153 4.904148 4.871762 0.000000 35 H 2.818476 7.099682 4.746430 3.496034 0.000000 36 H 7.823066 8.658678 8.503201 5.196760 5.216680 37 H 9.077261 8.223374 9.177912 5.574806 6.812900 38 H 10.968042 8.931066 10.784753 6.955771 8.937266 39 H 9.386361 7.220424 9.367240 4.969293 8.062794 40 H 7.080900 6.347616 7.469315 2.716928 5.603335 41 H 3.370826 5.078903 4.003732 3.170886 4.529640 42 H 3.392104 7.810220 4.588062 6.932725 6.068786 43 H 2.137154 7.923274 3.976941 6.554193 4.568836 44 H 2.783443 5.160957 2.709677 3.634153 2.581679 45 H 4.090470 4.596334 3.803752 2.544771 3.047863 46 H 4.263416 7.280263 6.127752 2.638604 3.063296 47 H 4.439473 8.510894 6.752211 3.891695 2.521596 48 H 3.086874 7.768243 5.615349 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743703 10.009853 7.271400 5.399488 42 H 11.085381 12.184612 13.843440 11.519451 9.460385 43 H 9.704464 11.105261 13.066677 11.492362 9.196629 44 H 5.979364 7.016386 8.971317 8.255879 6.075094 45 H 4.761628 5.419005 7.242096 6.629229 4.570233 46 H 5.819866 6.867586 8.431891 6.314245 3.971999 47 H 5.435426 7.015250 8.902935 7.514366 5.115272 48 H 6.733473 8.114481 9.912036 8.024176 5.638485 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446831 5.933760 4.492460 0.000000 45 H 4.541889 7.159915 6.058749 1.774487 0.000000 46 H 3.526080 6.463850 6.099973 4.760916 4.392314 47 H 4.919926 6.935397 6.024054 4.927449 4.838891 48 H 3.562830 5.198339 4.597860 4.426218 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3699086987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3155317649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000014 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3604 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000202 -0.000003155 -0.000002145 2 9 -0.000000408 -0.000001481 -0.000001044 3 9 0.000002489 0.000003109 0.000001552 4 8 0.000000708 0.000000978 0.000000313 5 7 -0.000002247 0.000000957 0.000001268 6 7 -0.000002330 0.000001171 0.000001424 7 7 -0.000003027 0.000002570 0.000002653 8 7 0.000000405 -0.000001033 -0.000000732 9 7 -0.000000277 0.000001672 0.000001218 10 6 -0.000002787 0.000002489 0.000002301 11 6 -0.000002213 0.000000996 0.000001239 12 6 -0.000001507 -0.000000231 0.000000202 13 6 0.000000320 -0.000000097 -0.000000163 14 6 0.000000876 -0.000001371 -0.000001102 15 6 0.000002516 -0.000001049 -0.000001399 16 6 0.000000218 -0.000001784 -0.000001334 17 6 -0.000000504 -0.000002921 -0.000001872 18 6 -0.000000141 -0.000001570 -0.000001013 19 6 -0.000000073 0.000000957 0.000000994 20 6 -0.000000189 -0.000000888 -0.000000580 21 6 -0.000001012 -0.000001373 -0.000000809 22 6 -0.000001208 -0.000000672 -0.000000237 23 6 -0.000000261 0.000000458 0.000000323 24 6 0.000000633 0.000000938 0.000000337 25 6 0.000000557 0.000000288 0.000000005 26 6 0.000000742 0.000000376 0.000000060 27 6 0.000001454 0.000001524 0.000000691 28 6 0.000001805 0.000001938 0.000000865 29 6 0.000001459 0.000001232 0.000000523 30 6 0.000000739 0.000000046 -0.000000150 31 6 0.000000347 -0.000000338 -0.000000462 32 1 -0.000003179 0.000003138 0.000003017 33 1 -0.000002236 0.000000900 0.000001238 34 1 0.000000572 0.000000433 0.000000316 35 1 0.000000493 -0.000002036 -0.000001498 36 1 -0.000000924 -0.000003524 -0.000002252 37 1 -0.000001650 -0.000002309 -0.000001194 38 1 -0.000001677 -0.000001140 -0.000000332 39 1 0.000001288 0.000001803 0.000000971 40 1 0.000001305 0.000000639 0.000000119 41 1 0.000001690 0.000002120 0.000001079 42 1 0.000001779 0.000001574 0.000000672 43 1 0.000000453 -0.000000571 -0.000000510 44 1 -0.000001883 -0.000001073 -0.000000188 45 1 -0.000001795 -0.000000681 -0.000000007 46 1 0.000002968 -0.000000318 -0.000000962 47 1 0.000002997 -0.000001887 -0.000002085 48 1 0.000002918 -0.000000804 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000057 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= 6.55D-11 DEPred=-6.97D-12 R=-9.39D+00 Trust test=-9.39D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.99682093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -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 0.000018 0.000004 NO Predicted change in Energy=-9.848965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974801 6.693975 2 9 0 -2.038124 10.787589 2.824718 3 9 0 2.440943 9.512461 0.035166 4 8 0 1.047969 8.396768 4.481099 5 7 0 1.087949 11.138989 5.108302 6 7 0 2.083375 10.848637 5.971054 7 7 0 2.747599 12.428242 4.491588 8 7 0 -0.526357 7.362085 6.472251 9 7 0 3.815189 4.285608 11.925233 10 6 0 3.051663 11.648981 5.561507 11 6 0 1.503433 12.072359 4.231491 12 6 0 -0.148072 10.400035 5.135560 13 6 0 -0.088704 9.166191 4.191895 14 6 0 -1.387571 8.313194 4.362780 15 6 0 -1.368401 7.090118 3.438882 16 6 0 -1.515883 7.867165 5.790909 17 6 0 -2.201038 7.295015 8.054206 18 6 0 -0.886085 7.039122 7.760473 19 6 0 3.019295 4.756716 11.220323 20 6 0 0.115066 6.461038 8.663562 21 6 0 -0.087286 6.431107 10.051188 22 6 0 0.859973 5.870669 10.893297 23 6 0 2.038725 5.334185 10.354924 24 6 0 2.256670 5.368001 8.970773 25 6 0 1.300300 5.927605 8.137036 26 6 0 0.048406 9.649376 2.757048 27 6 0 1.189589 9.340262 2.017448 28 6 0 1.330596 9.824671 0.724674 29 6 0 0.366471 10.621250 0.122432 30 6 0 -0.777355 10.936647 0.850036 31 6 0 -0.915587 10.450053 2.140772 32 1 0 4.011470 11.675343 6.058930 33 1 0 0.873566 12.455480 3.441219 34 1 0 0.878920 7.970451 5.343519 35 1 0 -2.246651 8.942985 4.115822 36 1 0 -2.738717 7.101028 8.971625 37 1 0 -0.983928 6.867206 10.480750 38 1 0 0.701009 5.852538 11.966630 39 1 0 3.171264 4.953730 8.558872 40 1 0 1.460928 5.950259 7.064518 41 1 0 1.965240 8.729723 2.462908 42 1 0 0.512651 10.983701 -0.889364 43 1 0 -1.563612 11.555347 0.430270 44 1 0 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6.290641 9.527333 4.953484 5.854223 18 C 2.542637 6.303957 8.767376 4.042036 5.266852 19 C 8.187103 11.508044 12.167964 7.909061 9.045457 20 C 3.981205 7.579404 9.442993 4.702165 5.955636 21 C 4.702655 8.660633 10.779953 6.014858 6.926575 22 C 6.077075 9.883169 11.561191 6.894404 7.827729 23 C 6.762003 10.152059 11.140789 6.697972 7.882053 24 C 6.290518 9.251550 9.851680 5.549015 7.041938 25 C 4.973161 7.936323 8.932668 4.418858 6.031322 26 C 5.250953 2.377754 3.626516 2.353828 2.971194 27 C 6.422946 3.628302 2.350528 2.641934 3.577587 28 C 7.600968 4.084810 1.343788 4.028587 4.582849 29 C 7.841915 3.621063 2.353818 4.940723 5.064335 30 C 6.917146 2.347579 3.612445 4.792433 4.653292 31 C 5.584531 1.357130 4.071725 3.680850 3.646234 32 H 7.950036 6.917068 6.590171 4.692648 3.120632 33 H 6.755078 3.411726 4.766469 4.193436 2.135012 34 H 4.103582 4.773863 5.744243 0.976776 3.184125 35 H 2.854103 2.261194 6.240961 3.359508 4.114244 36 H 2.453039 7.201806 10.606799 6.015209 6.773017 37 H 4.428904 8.665769 11.306518 6.516438 7.169658 38 H 6.780367 10.743935 12.600883 7.913701 8.667927 39 H 7.116240 9.698049 9.693760 5.743790 7.382687 40 H 4.909277 7.322501 7.941127 3.581898 5.557770 41 H 6.564035 4.515821 2.594784 2.241727 3.684062 42 H 8.880976 4.509914 2.595691 5.985037 6.027196 43 H 7.355697 2.558905 4.512865 5.762481 5.393340 44 H 4.124459 2.311252 6.104775 3.362980 2.074409 45 H 3.460575 3.835990 6.737295 2.730091 2.041768 46 H 4.225129 4.648974 5.544246 2.590449 5.127829 47 H 3.521552 4.385088 6.631423 3.926340 5.936539 48 H 4.645036 3.482842 4.929886 3.325332 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383828 6.348840 0.000000 9 N 9.029108 11.077063 7.618973 0.000000 10 C 1.321310 1.358097 5.657664 9.762133 0.000000 11 C 2.204519 1.319944 5.597118 11.188001 2.084516 12 C 2.424593 3.593499 3.340506 9.959584 3.461156 13 C 3.273219 4.333061 2.940469 9.943087 4.231074 14 C 4.589388 5.835225 2.469041 10.024014 5.680776 15 C 5.696763 6.822405 3.159799 10.332136 6.695202 16 C 4.677210 6.377221 1.303263 8.881318 5.934411 17 C 5.943396 7.970651 2.304699 7.761209 7.263707 18 C 5.150934 7.275430 1.375945 6.857772 6.449195 19 C 8.095818 10.207938 6.473313 1.162879 8.917767 20 C 5.511340 7.742294 2.454619 5.390909 6.720201 21 C 6.393265 8.655134 3.724016 4.831617 7.565477 22 C 7.106713 9.356644 4.867431 3.508648 8.162131 23 C 7.044820 9.230756 5.076138 2.592529 7.992468 24 C 6.250258 8.375626 4.238422 3.511323 7.190676 25 C 5.433346 7.592249 2.857606 4.834384 6.514197 26 C 3.988629 4.244569 4.400544 11.270062 4.569788 27 C 4.324933 4.252574 5.167488 11.428364 4.621456 28 C 5.398118 4.793341 6.522825 12.739974 5.448406 29 C 6.099659 5.293819 7.193018 13.832575 6.152237 30 C 5.866544 5.283092 6.667068 13.710863 6.112835 31 C 4.880953 4.781056 5.333738 12.494651 5.373818 32 H 2.099694 2.149602 6.274305 9.437172 1.081367 33 H 3.231972 2.148492 6.090124 12.139953 3.144864 34 H 3.182525 4.908121 1.902353 8.094363 4.277840 35 H 5.081586 6.101701 3.318345 10.928127 6.122463 36 H 6.804452 8.862821 3.348067 7.720368 8.114264 37 H 6.752592 8.984401 4.064768 5.637615 7.959291 38 H 7.925837 10.163891 5.828668 3.486416 8.952650 39 H 6.529184 8.520013 4.881246 3.491907 7.336545 40 H 5.057392 7.088000 2.508651 5.651563 6.104499 41 H 4.100102 4.290299 4.914603 10.616406 4.393597 42 H 7.039229 6.003028 8.269766 14.831895 6.964403 43 H 6.670849 5.986885 7.427306 14.625826 6.902109 44 H 3.257206 3.977299 4.061075 10.898561 4.124785 45 H 2.509434 4.196488 2.737835 9.140754 3.748455 46 H 5.573921 6.819376 2.963681 9.587280 6.547159 47 H 6.605474 7.829790 3.475020 10.541223 7.670732 48 H 6.033841 6.809996 4.161059 11.277626 6.882413 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952257 2.506223 1.501652 2.481448 17 C 7.152571 4.730149 4.783377 3.914721 4.694304 18 C 6.595224 4.327882 4.230246 3.663204 4.348721 19 C 10.230358 8.882770 8.860131 8.893531 9.232955 20 C 7.284074 5.294501 5.230218 4.917838 5.467513 21 C 8.259720 6.318186 6.466219 6.131148 6.767432 22 C 9.124399 7.394785 7.527898 7.325642 7.875342 23 C 9.120633 7.595174 7.562615 7.517964 7.907177 24 C 8.244791 6.768531 6.539473 6.571777 6.834372 25 C 7.283717 5.577568 5.289792 5.211592 5.526848 26 C 3.187778 2.501882 1.520215 2.534914 3.003671 27 C 3.530558 3.554586 2.528351 3.632796 3.691468 28 C 4.168901 4.687581 3.803897 4.786315 4.704177 29 C 4.503640 5.044318 4.345678 5.136569 5.145630 30 C 4.233919 4.364592 3.844058 4.426539 4.674103 31 C 3.585337 3.091979 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156850 6.582600 7.538697 33 H 1.080761 2.852962 3.508405 4.808383 5.814940 34 H 4.295611 2.645909 1.921543 2.493251 3.074586 35 H 4.885641 2.750799 2.170792 1.093454 2.159325 36 H 8.073340 5.684213 5.842369 4.953421 5.699923 37 H 8.504929 6.461469 6.755475 6.299473 7.055878 38 H 9.958034 8.250103 8.488254 8.260480 8.862085 39 H 8.496044 7.238736 6.887867 7.048132 7.168473 40 H 6.745958 5.109820 4.582088 4.582226 4.738102 41 H 3.809772 3.794614 2.720034 3.876126 3.841092 42 H 5.328225 6.089083 5.429933 6.190919 6.118174 43 H 4.911552 5.047598 4.693958 5.099724 5.387775 44 H 2.743724 1.090947 2.192590 2.822931 4.235047 45 H 3.313023 1.091353 2.182444 2.746400 4.181842 46 H 5.960961 4.205222 2.766985 2.164609 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093166 48 H 5.768577 4.234728 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694904 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720224 10.217207 6.712441 27 C 4.871202 7.219546 6.525795 10.442683 7.322252 28 C 6.131966 8.520190 7.885139 11.776863 8.707323 29 C 6.577224 8.976023 8.528787 12.829397 9.503761 30 C 5.863393 8.196855 7.934524 12.654997 9.048684 31 C 4.511670 6.824614 6.573915 11.416463 7.715003 32 H 6.717566 7.858986 6.955274 8.688601 7.011066 33 H 5.681826 7.573852 7.147675 11.153007 7.986334 34 H 2.438423 4.158146 3.134371 7.031793 3.726189 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748179 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673056 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118910 6.249190 9.674096 6.856981 42 H 7.645509 10.047784 9.609155 13.845690 10.576907 43 H 6.507028 8.756777 8.636389 13.551740 9.826344 44 H 3.372587 5.092157 4.961929 9.806322 6.069303 45 H 2.548820 3.861786 3.477726 8.049279 4.410258 46 H 2.756493 4.803653 4.175084 8.525114 5.056946 47 H 2.704897 4.535590 4.423418 9.433447 5.598569 48 H 3.435120 5.728404 5.400112 10.195722 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007543 8.961583 7.862378 6.660562 27 C 8.639130 9.535587 9.288874 8.078753 7.007699 28 C 10.025493 10.920463 10.649301 9.419006 8.374434 29 C 10.786259 11.782322 11.638444 10.462439 9.334678 30 C 10.268266 11.367149 11.386869 10.303470 9.083365 31 C 8.911380 10.036437 10.117922 9.085119 7.830572 32 H 7.761439 8.185187 7.909334 7.165244 6.686214 33 H 8.994887 9.944516 9.993485 9.095125 8.052698 34 H 5.046313 5.933758 5.780071 4.672035 3.486333 35 H 6.797128 8.063771 8.385361 7.525354 6.151710 36 H 2.940125 4.261124 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190146 8.970355 8.591798 7.330649 6.363155 42 H 11.865147 12.848924 12.675959 11.480418 10.375953 43 H 10.999974 12.151719 12.254731 11.216862 9.963318 44 H 7.014823 8.169433 8.490478 7.730033 6.501689 45 H 5.329020 6.429452 6.741461 6.042620 4.859322 46 H 6.421426 7.399881 7.262369 6.094698 4.867628 47 H 6.813355 7.961419 8.092907 7.109039 5.797971 48 H 7.821816 8.914312 8.894374 7.769378 6.492914 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541917 5.454282 6.250309 7.045506 7.114147 33 H 3.003864 3.439706 3.809153 3.825689 3.427334 34 H 3.193490 3.610491 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058868 4.098644 36 H 7.272076 8.294958 9.591127 10.017103 9.193428 37 H 8.274162 9.081171 10.453929 11.100053 10.457230 38 H 9.982900 10.554106 11.939673 12.772532 12.313099 39 H 8.090890 8.121510 9.406848 10.543300 10.526777 40 H 5.850896 6.085939 7.431128 8.438516 8.276095 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726537 3.959731 4.887292 4.937925 4.012289 45 H 3.452595 4.467015 5.684713 6.104647 5.407509 46 H 3.330281 3.687995 4.792466 5.498567 5.264552 47 H 4.011965 4.752238 5.686138 6.010542 5.442431 48 H 2.666319 3.208603 3.972330 4.292073 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413204 0.000000 33 H 2.985627 4.160225 0.000000 34 H 4.430154 4.904173 4.871782 0.000000 35 H 2.818476 7.099685 4.746416 3.496034 0.000000 36 H 7.823063 8.658705 8.503183 5.196762 5.216680 37 H 9.077262 8.223422 9.177913 5.574808 6.812902 38 H 10.968045 8.931133 10.784770 6.955775 8.937268 39 H 9.386369 7.220509 9.367286 4.969300 8.062794 40 H 7.080906 6.347681 7.469349 2.716936 5.603334 41 H 3.370826 5.078889 4.003761 3.170884 4.529639 42 H 3.392104 7.810179 4.588065 6.932724 6.068786 43 H 2.137154 7.923241 3.976919 6.554194 4.568837 44 H 2.783455 5.160957 2.709672 3.634152 2.581675 45 H 4.090478 4.596335 3.803750 2.544766 3.047876 46 H 4.263420 7.280272 6.127762 2.638596 3.063296 47 H 4.439475 8.510902 6.752208 3.891691 2.521595 48 H 3.086877 7.768238 5.615350 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743703 10.009856 7.271410 5.399497 42 H 11.085380 12.184612 13.843443 11.519460 9.460391 43 H 9.704461 11.105262 13.066681 11.492370 9.196635 44 H 5.979336 7.016369 8.971308 8.255884 6.075095 45 H 4.761622 5.419001 7.242094 6.629230 4.570234 46 H 5.819872 6.867584 8.431885 6.314232 3.971987 47 H 5.435436 7.015250 8.902930 7.514351 5.115259 48 H 6.733478 8.114480 9.912032 8.024165 5.638476 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446838 5.933775 4.492474 0.000000 45 H 4.541881 7.159917 6.058758 1.774487 0.000000 46 H 3.526081 6.463854 6.099978 4.760913 4.392313 47 H 4.919925 6.935398 6.024057 4.927444 4.838897 48 H 3.562827 5.198341 4.597865 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3692073331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3148304026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000015 0.000004 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3568 1024. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000411 -0.000003330 -0.000002264 2 9 -0.000000293 -0.000001573 -0.000000895 3 9 0.000002560 0.000003069 0.000001511 4 8 0.000000740 0.000000657 0.000000597 5 7 -0.000001857 0.000000511 0.000000799 6 7 -0.000002511 0.000001754 0.000001879 7 7 -0.000002668 0.000002115 0.000002058 8 7 0.000000343 -0.000000929 -0.000000881 9 7 -0.000000269 0.000001632 0.000001228 10 6 -0.000002923 0.000002302 0.000002472 11 6 -0.000002684 0.000001724 0.000001872 12 6 -0.000001424 -0.000000504 0.000000024 13 6 0.000000058 -0.000000087 -0.000000120 14 6 0.000000888 -0.000001184 -0.000001148 15 6 0.000002564 -0.000001088 -0.000001380 16 6 0.000000659 -0.000001675 -0.000001259 17 6 -0.000000521 -0.000002744 -0.000001851 18 6 -0.000000079 -0.000001660 -0.000001172 19 6 -0.000000337 0.000001196 0.000000751 20 6 -0.000000143 -0.000000939 -0.000000634 21 6 -0.000001003 -0.000001430 -0.000000709 22 6 -0.000000908 -0.000000804 -0.000000259 23 6 -0.000000231 0.000000413 0.000000325 24 6 0.000000607 0.000000912 0.000000586 25 6 0.000000680 0.000000253 0.000000061 26 6 0.000000615 0.000000338 0.000000061 27 6 0.000001394 0.000001552 0.000000739 28 6 0.000001771 0.000001961 0.000000987 29 6 0.000001488 0.000001218 0.000000451 30 6 0.000000727 0.000000038 -0.000000155 31 6 0.000000360 -0.000000423 -0.000000222 32 1 -0.000003166 0.000003137 0.000003003 33 1 -0.000002225 0.000000968 0.000001218 34 1 0.000000575 0.000000596 0.000000106 35 1 0.000000444 -0.000001952 -0.000001543 36 1 -0.000000942 -0.000003518 -0.000002222 37 1 -0.000001675 -0.000002292 -0.000001185 38 1 -0.000001690 -0.000001127 -0.000000392 39 1 0.000001204 0.000001849 0.000000987 40 1 0.000001276 0.000000639 0.000000149 41 1 0.000001685 0.000002136 0.000001035 42 1 0.000001778 0.000001591 0.000000648 43 1 0.000000439 -0.000000555 -0.000000508 44 1 -0.000001877 -0.000000977 -0.000000319 45 1 -0.000001850 -0.000000749 -0.000000094 46 1 0.000002935 -0.000000324 -0.000000976 47 1 0.000002984 -0.000001893 -0.000002076 48 1 0.000002915 -0.000000805 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001493 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 0.000000066 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=-9.85D-12 R= 4.99D+00 Trust test= 4.99D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-7.11202117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 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0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000017 0.000004 NO Predicted change in Energy=-1.203006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974783 6.693967 2 9 0 -2.038127 10.787590 2.824719 3 9 0 2.440936 9.512462 0.035161 4 8 0 1.047963 8.396768 4.481097 5 7 0 1.087952 11.138979 5.108313 6 7 0 2.083361 10.848624 5.971083 7 7 0 2.747628 12.428204 4.491610 8 7 0 -0.526357 7.362090 6.472248 9 7 0 3.815202 4.285637 11.925232 10 6 0 3.051666 11.648949 5.561541 11 6 0 1.503459 12.072339 4.231502 12 6 0 -0.148077 10.400036 5.135555 13 6 0 -0.088709 9.166191 4.191892 14 6 0 -1.387576 8.313196 4.362777 15 6 0 -1.368409 7.090122 3.438877 16 6 0 -1.515886 7.867164 5.790905 17 6 0 -2.201041 7.295002 8.054199 18 6 0 -0.886085 7.039120 7.760468 19 6 0 3.019306 4.756740 11.220321 20 6 0 0.115068 6.461043 8.663558 21 6 0 -0.087285 6.431110 10.051184 22 6 0 0.859977 5.870678 10.893294 23 6 0 2.038733 5.334203 10.354921 24 6 0 2.256679 5.368019 8.970771 25 6 0 1.300306 5.927617 8.137033 26 6 0 0.048402 9.649376 2.757045 27 6 0 1.189584 9.340262 2.017444 28 6 0 1.330590 9.824672 0.724671 29 6 0 0.366465 10.621252 0.122429 30 6 0 -0.777360 10.936650 0.850035 31 6 0 -0.915591 10.450054 2.140771 32 1 0 4.011466 11.675302 6.058978 33 1 0 0.873608 12.455463 3.441218 34 1 0 0.878915 7.970454 5.343518 35 1 0 -2.246655 8.942989 4.115822 36 1 0 -2.738721 7.101009 8.971616 37 1 0 -0.983930 6.867204 10.480745 38 1 0 0.701013 5.852547 11.966627 39 1 0 3.171276 4.953754 8.558871 40 1 0 1.460934 5.950272 7.064515 41 1 0 1.965235 8.729723 2.462903 42 1 0 0.512644 10.983704 -0.889366 43 1 0 -1.563617 11.555351 0.430271 44 1 0 -0.969555 11.061139 4.855769 45 1 0 -0.295177 10.072933 6.166291 46 1 0 -0.483399 6.483235 3.642194 47 1 0 -2.259521 6.476108 3.593536 48 1 0 -1.340554 7.402896 2.391824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240704 4.790772 0.000000 5 N 5.404241 3.887241 5.496635 2.813312 0.000000 6 N 5.880674 5.185556 6.094946 3.050198 1.348895 7 N 7.594315 5.326687 5.334375 4.375094 2.190194 8 N 2.554237 5.227232 7.407093 2.741118 4.327956 9 N 9.347172 12.623636 13.060709 8.942827 10.043734 10 C 7.166395 5.842784 5.956379 3.969744 2.078860 11 C 6.565031 4.021499 5.004110 3.712088 1.346330 12 C 4.052366 3.010391 5.788333 2.423203 1.440328 13 C 4.016552 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439843 3.830027 15 C 3.745341 3.807490 5.653683 2.938095 5.021351 16 C 1.737269 4.195221 7.175796 2.927354 4.236824 17 C 1.715935 6.290641 9.527332 4.953482 5.854219 18 C 2.542637 6.303954 8.767375 4.042033 5.266839 19 C 8.187103 11.508036 12.167959 7.909054 9.045427 20 C 3.981206 7.579400 9.442991 4.702160 5.955616 21 C 4.702655 8.660629 10.779951 6.014854 6.926556 22 C 6.077075 9.883164 11.561189 6.894399 7.827705 23 C 6.762003 10.152052 11.140785 6.697966 7.882025 24 C 6.290518 9.251543 9.851675 5.549008 7.041909 25 C 4.973161 7.936318 8.932664 4.418852 6.031296 26 C 5.250956 2.377753 3.626516 2.353828 2.971202 27 C 6.422948 3.628301 2.350528 2.641936 3.577595 28 C 7.600970 4.084809 1.343788 4.028589 4.582859 29 C 7.841918 3.621063 2.353818 4.940724 5.064348 30 C 6.917149 2.347579 3.612445 4.792433 4.653305 31 C 5.584535 1.357130 4.071725 3.680850 3.646245 32 H 7.950024 6.917083 6.590206 4.692638 3.120632 33 H 6.755103 3.411755 4.766445 4.193418 2.135012 34 H 4.103582 4.773859 5.744246 0.976776 3.184112 35 H 2.854104 2.261190 6.240962 3.359508 4.114245 36 H 2.453039 7.201808 10.606799 6.015208 6.773015 37 H 4.428905 8.665765 11.306517 6.516436 7.169643 38 H 6.780368 10.743929 12.600881 7.913697 8.667904 39 H 7.116239 9.698041 9.693754 5.743783 7.382655 40 H 4.909277 7.322495 7.941123 3.581890 5.557744 41 H 6.564036 4.515820 2.594784 2.241730 3.684065 42 H 8.880978 4.509914 2.595691 5.985038 6.027209 43 H 7.355701 2.558906 4.512865 5.762481 5.393353 44 H 4.124488 2.311242 6.104762 3.362980 2.074409 45 H 3.460578 3.835976 6.737299 2.730098 2.041768 46 H 4.225121 4.648969 5.544244 2.590451 5.127826 47 H 3.521538 4.385084 6.631424 3.926340 5.936538 48 H 4.645029 3.482837 4.929888 3.325335 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383801 6.348812 0.000000 9 N 9.029062 11.076996 7.618973 0.000000 10 C 1.321310 1.358097 5.657632 9.762065 0.000000 11 C 2.204519 1.319944 5.597101 11.187956 2.084516 12 C 2.424593 3.593499 3.340503 9.959577 3.461156 13 C 3.273223 4.333055 2.940466 9.943082 4.231073 14 C 4.589384 5.835221 2.469042 10.024014 5.680770 15 C 5.696764 6.822399 3.159803 10.332143 6.695198 16 C 4.677194 6.377210 1.303263 8.881318 5.934394 17 C 5.943375 7.970642 2.304699 7.761209 7.263686 18 C 5.150905 7.275406 1.375945 6.857772 6.449162 19 C 8.095773 10.207875 6.473313 1.162879 8.917700 20 C 5.511303 7.742256 2.454619 5.390909 6.720155 21 C 6.393227 8.655098 3.724015 4.831616 7.565431 22 C 7.106671 9.356597 4.867431 3.508648 8.162077 23 C 7.044776 9.230699 5.076138 2.592529 7.992406 24 C 6.250215 8.375567 4.238423 3.511323 7.190614 25 C 5.433306 7.592198 2.857607 4.834383 6.514143 26 C 3.988646 4.244576 4.400541 11.270056 4.569802 27 C 4.324957 4.252574 5.167485 11.428359 4.621473 28 C 5.398146 4.793351 6.522822 12.739968 5.448431 29 C 6.099687 5.293842 7.193015 13.832569 6.152268 30 C 5.866566 5.283119 6.667065 13.710857 6.112863 31 C 4.880969 4.781077 5.333734 12.494644 5.373839 32 H 2.099694 2.149602 6.274268 9.437087 1.081367 33 H 3.231973 2.148492 6.090114 12.139914 3.144864 34 H 3.182513 4.908092 1.902348 8.094357 4.277816 35 H 5.081582 6.101705 3.318344 10.928126 6.122461 36 H 6.804431 8.862814 3.348067 7.720367 8.114243 37 H 6.752557 8.984374 4.064767 5.637615 7.959252 38 H 7.925794 10.163846 5.828667 3.486415 8.952596 39 H 6.529142 8.519946 4.881247 3.491906 7.336479 40 H 5.057356 7.087948 2.508653 5.651563 6.104447 41 H 4.100125 4.290286 4.914601 10.616401 4.393606 42 H 7.039259 6.003053 8.269763 14.831889 6.964438 43 H 6.670870 5.986918 7.427303 14.625819 6.902140 44 H 3.257205 3.977302 4.061082 10.898561 4.124785 45 H 2.509431 4.196489 2.737832 9.140756 3.748454 46 H 5.573921 6.819362 2.963686 9.587290 6.547151 47 H 6.605471 7.829784 3.475025 10.541233 7.670726 48 H 6.033848 6.809997 4.161063 11.277633 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952258 2.506222 1.501652 2.481447 17 C 7.152572 4.730157 4.783379 3.914721 4.694300 18 C 6.595211 4.327884 4.230245 3.663204 4.348722 19 C 10.230316 8.882763 8.860126 8.893531 9.232962 20 C 7.284051 5.294499 5.230215 4.917838 5.467517 21 C 8.259699 6.318186 6.466217 6.131148 6.767435 22 C 9.124370 7.394782 7.527895 7.325643 7.875346 23 C 9.120596 7.595169 7.562611 7.517965 7.907183 24 C 8.244751 6.768524 6.539468 6.571778 6.834380 25 C 7.283684 5.577563 5.289788 5.211593 5.526855 26 C 3.187784 2.501881 1.520215 2.534913 3.003670 27 C 3.530555 3.554585 2.528351 3.632796 3.691467 28 C 4.168904 4.687580 3.803897 4.786314 4.704177 29 C 4.503653 5.044316 4.345677 5.136568 5.145628 30 C 4.233940 4.364589 3.844056 4.426537 4.674101 31 C 3.585355 3.091976 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156848 6.582592 7.538691 33 H 1.080761 2.852963 3.508400 4.808388 5.814940 34 H 4.295590 2.645908 1.921542 2.493252 3.074591 35 H 4.885650 2.750796 2.170792 1.093455 2.159325 36 H 8.073344 5.684222 5.842371 4.953421 5.699918 37 H 8.504914 6.461471 6.755474 6.299472 7.055878 38 H 9.958006 8.250100 8.488251 8.260480 8.862089 39 H 8.495998 7.238728 6.887861 7.048133 7.168483 40 H 6.745923 5.109814 4.582084 4.582228 4.738111 41 H 3.809760 3.794615 2.720036 3.876127 3.841093 42 H 5.328240 6.089081 5.429932 6.190918 6.118172 43 H 4.911577 5.047594 4.693957 5.099722 5.387772 44 H 2.743726 1.090947 2.192590 2.822937 4.235050 45 H 3.313023 1.091353 2.182444 2.746392 4.181838 46 H 5.960954 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768581 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146938 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217951 5.720223 10.217202 6.712438 27 C 4.871201 7.219546 6.525794 10.442677 7.322249 28 C 6.131965 8.520190 7.885138 11.776858 8.707321 29 C 6.577223 8.976023 8.528786 12.829391 9.503759 30 C 5.863391 8.196856 7.934522 12.654990 9.048681 31 C 4.511669 6.824615 6.573913 11.416456 7.715000 32 H 6.717544 7.858956 6.955233 8.688518 7.011010 33 H 5.681830 7.573864 7.147671 11.152972 7.986319 34 H 2.438420 4.158143 3.134366 7.031788 3.726184 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596060 2.151553 41 H 4.892628 7.118910 6.249189 9.674091 6.856979 42 H 7.645508 10.047785 9.609153 13.845684 10.576904 43 H 6.507027 8.756778 8.636387 13.551733 9.826341 44 H 3.372600 5.092180 4.961943 9.806323 6.069312 45 H 2.548815 3.861789 3.477728 8.049281 4.410260 46 H 2.756492 4.803649 4.175086 8.525124 5.056951 47 H 2.704896 4.535584 4.423418 9.433456 5.598574 48 H 3.435119 5.728401 5.400113 10.195729 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007539 8.961578 7.862373 6.660557 27 C 8.639128 9.535584 9.288870 8.078748 7.007694 28 C 10.025491 10.920460 10.649297 9.419000 8.374429 29 C 10.786257 11.782318 11.638439 10.462434 9.334674 30 C 10.268263 11.367145 11.386863 10.303465 9.083360 31 C 8.911376 10.036433 10.117917 9.085113 7.830568 32 H 7.761380 8.185118 7.909257 7.165168 6.686149 33 H 8.994875 9.944496 9.993455 9.095092 8.052671 34 H 5.046309 5.933753 5.780066 4.672030 3.486327 35 H 6.797127 8.063770 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190144 8.970353 8.591794 7.330644 6.363150 42 H 11.865145 12.848921 12.675955 11.480413 10.375949 43 H 10.999971 12.151714 12.254726 11.216857 9.963313 44 H 7.014834 8.169441 8.490481 7.730035 6.501692 45 H 5.329023 6.429454 6.741463 6.042623 4.859324 46 H 6.421430 7.399887 7.262378 6.094708 4.867637 47 H 6.813358 7.961424 8.092915 7.109049 5.797980 48 H 7.821819 8.914316 8.894380 7.769386 6.492920 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541933 5.454304 6.250341 7.045542 7.114179 33 H 3.003861 3.439687 3.809137 3.825687 3.427349 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272078 8.294959 9.591128 10.017105 9.193429 37 H 8.274161 9.081170 10.453928 11.100051 10.457228 38 H 9.982896 10.554104 11.939671 12.772529 12.313095 39 H 8.090884 8.121504 9.406841 10.543294 10.526771 40 H 5.850891 6.085934 7.431123 8.438511 8.276091 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726528 3.959721 4.887279 4.937910 4.012274 45 H 3.452594 4.467019 5.684715 6.104645 5.407502 46 H 3.330278 3.687993 4.792463 5.498563 5.264548 47 H 4.011964 4.752239 5.686138 6.010541 5.442428 48 H 2.666319 3.208605 3.972330 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413226 0.000000 33 H 2.985642 4.160225 0.000000 34 H 4.430153 4.904147 4.871763 0.000000 35 H 2.818475 7.099682 4.746431 3.496033 0.000000 36 H 7.823065 8.658675 8.503199 5.196759 5.216680 37 H 9.077260 8.223370 9.177909 5.574805 6.812900 38 H 10.968041 8.931064 10.784752 6.955771 8.937266 39 H 9.386362 7.220429 9.367245 4.969295 8.062795 40 H 7.080901 6.347620 7.469319 2.716931 5.603335 41 H 3.370826 5.078904 4.003734 3.170888 4.529640 42 H 3.392104 7.810221 4.588064 6.932726 6.068786 43 H 2.137154 7.923275 3.976943 6.554193 4.568836 44 H 2.783443 5.160958 2.709676 3.634154 2.581679 45 H 4.090470 4.596334 3.803752 2.544771 3.047862 46 H 4.263416 7.280263 6.127754 2.638603 3.063296 47 H 4.439473 8.510893 6.752213 3.891695 2.521596 48 H 3.086874 7.768243 5.615351 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743703 10.009854 7.271403 5.399491 42 H 11.085381 12.184611 13.843440 11.519454 9.460387 43 H 9.704463 11.105259 13.066676 11.492364 9.196630 44 H 5.979362 7.016384 8.971317 8.255882 6.075096 45 H 4.761626 5.419003 7.242096 6.629232 4.570237 46 H 5.819867 6.867586 8.431891 6.314243 3.971997 47 H 5.435427 7.015250 8.902934 7.514364 5.115270 48 H 6.733474 8.114481 9.912035 8.024174 5.638484 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446831 5.933759 4.492459 0.000000 45 H 4.541890 7.159915 6.058748 1.774487 0.000000 46 H 3.526080 6.463851 6.099974 4.760916 4.392314 47 H 4.919926 6.935397 6.024054 4.927449 4.838890 48 H 3.562830 5.198340 4.597861 4.426219 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3698576519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3154807235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000014 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 365. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000134 -0.000003129 -0.000002121 2 9 -0.000000460 -0.000001469 -0.000001058 3 9 0.000002464 0.000003111 0.000001570 4 8 0.000000753 0.000001061 0.000000189 5 7 -0.000002485 0.000001104 0.000001320 6 7 -0.000002182 0.000001012 0.000001372 7 7 -0.000003180 0.000002638 0.000002822 8 7 0.000000467 -0.000001043 -0.000000768 9 7 -0.000000234 0.000001654 0.000001255 10 6 -0.000002722 0.000002567 0.000002243 11 6 -0.000001949 0.000000839 0.000001054 12 6 -0.000001552 -0.000000222 0.000000228 13 6 0.000000347 -0.000000112 -0.000000124 14 6 0.000000859 -0.000001362 -0.000001104 15 6 0.000002512 -0.000001052 -0.000001398 16 6 0.000000092 -0.000001797 -0.000001386 17 6 -0.000000554 -0.000002953 -0.000001896 18 6 -0.000000197 -0.000001533 -0.000000925 19 6 -0.000000357 0.000001110 0.000000745 20 6 -0.000000183 -0.000000883 -0.000000568 21 6 -0.000000989 -0.000001398 -0.000000706 22 6 -0.000001048 -0.000000745 -0.000000306 23 6 -0.000000161 0.000000405 0.000000418 24 6 0.000000625 0.000000918 0.000000542 25 6 0.000000642 0.000000245 0.000000007 26 6 0.000000783 0.000000373 0.000000112 27 6 0.000001459 0.000001514 0.000000701 28 6 0.000001826 0.000001944 0.000000837 29 6 0.000001448 0.000001224 0.000000538 30 6 0.000000744 0.000000044 -0.000000160 31 6 0.000000369 -0.000000300 -0.000000493 32 1 -0.000003216 0.000003136 0.000003015 33 1 -0.000002254 0.000000877 0.000001237 34 1 0.000000561 0.000000416 0.000000355 35 1 0.000000487 -0.000002050 -0.000001487 36 1 -0.000000911 -0.000003527 -0.000002268 37 1 -0.000001656 -0.000002301 -0.000001206 38 1 -0.000001695 -0.000001125 -0.000000385 39 1 0.000001246 0.000001827 0.000000958 40 1 0.000001297 0.000000648 0.000000083 41 1 0.000001703 0.000002106 0.000001099 42 1 0.000001780 0.000001569 0.000000681 43 1 0.000000455 -0.000000575 -0.000000505 44 1 -0.000001885 -0.000001072 -0.000000183 45 1 -0.000001800 -0.000000694 0.000000024 46 1 0.000002974 -0.000000320 -0.000000959 47 1 0.000002997 -0.000001883 -0.000002083 48 1 0.000002918 -0.000000798 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000076 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= 4.27D-11 DEPred=-1.20D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.03611347D-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= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14131 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00000 0.00000 1.24104 D6 -0.87300 0.00000 0.00000 0.00000 0.00000 -0.87299 D7 -2.97822 -0.00000 0.00000 0.00000 0.00000 -2.97821 D8 0.01010 0.00000 0.00000 0.00001 0.00001 0.01010 D9 3.05678 0.00000 0.00000 0.00001 0.00001 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00001 -0.00001 -0.01234 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00001 -0.00001 -3.04851 D13 0.09834 0.00000 0.00000 -0.00000 -0.00000 0.09834 D14 -1.57562 0.00000 0.00000 0.00001 0.00001 -1.57562 D15 2.56755 0.00000 0.00000 0.00001 0.00001 2.56756 D16 0.51697 0.00000 0.00000 0.00001 0.00001 0.51698 D17 1.45052 -0.00000 0.00000 0.00001 0.00001 1.45053 D18 -0.68949 -0.00000 0.00000 0.00001 0.00001 -0.68948 D19 -2.74007 -0.00000 0.00000 0.00001 0.00001 -2.74006 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12896 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00847 0.00000 0.00000 0.00001 0.00001 0.00848 D25 -3.13862 -0.00000 0.00000 0.00000 0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 -3.13913 -0.00000 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D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000020 0.000004 NO Predicted change in Energy=-1.754117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974805 6.693977 2 9 0 -2.038124 10.787587 2.824717 3 9 0 2.440945 9.512462 0.035168 4 8 0 1.047969 8.396769 4.481100 5 7 0 1.087948 11.138991 5.108301 6 7 0 2.083376 10.848641 5.971049 7 7 0 2.747593 12.428249 4.491584 8 7 0 -0.526357 7.362083 6.472251 9 7 0 3.815187 4.285602 11.925232 10 6 0 3.051661 11.648988 5.561502 11 6 0 1.503428 12.072361 4.231488 12 6 0 -0.148072 10.400035 5.135561 13 6 0 -0.088704 9.166191 4.191896 14 6 0 -1.387571 8.313193 4.362781 15 6 0 -1.368399 7.090118 3.438883 16 6 0 -1.515883 7.867165 5.790910 17 6 0 -2.201037 7.295018 8.054208 18 6 0 -0.886084 7.039122 7.760474 19 6 0 3.019293 4.756711 11.220321 20 6 0 0.115066 6.461037 8.663563 21 6 0 -0.087284 6.431108 10.051189 22 6 0 0.859974 5.870669 10.893298 23 6 0 2.038724 5.334181 10.354923 24 6 0 2.256667 5.367995 8.970773 25 6 0 1.300297 5.927600 8.137035 26 6 0 0.048407 9.649376 2.757049 27 6 0 1.189591 9.340262 2.017450 28 6 0 1.330598 9.824671 0.724676 29 6 0 0.366473 10.621249 0.122433 30 6 0 -0.777353 10.936646 0.850036 31 6 0 -0.915586 10.450052 2.140772 32 1 0 4.011469 11.675352 6.058924 33 1 0 0.873559 12.455481 3.441217 34 1 0 0.878920 7.970451 5.343520 35 1 0 -2.246650 8.942984 4.115822 36 1 0 -2.738716 7.101033 8.971627 37 1 0 -0.983925 6.867211 10.480751 38 1 0 0.701012 5.852539 11.966631 39 1 0 3.171259 4.953721 8.558871 40 1 0 1.460924 5.950253 7.064517 41 1 0 1.965241 8.729724 2.462911 42 1 0 0.512654 10.983700 -0.889363 43 1 0 -1.563610 11.555346 0.430270 44 1 0 -0.969562 11.061129 4.855787 45 1 0 -0.295155 10.072929 6.166298 46 1 0 -0.483389 6.483232 3.642204 47 1 0 -2.259511 6.476103 3.593541 48 1 0 -1.340541 7.402890 2.391829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240706 4.790769 0.000000 5 N 5.404232 3.887230 5.496624 2.813319 0.000000 6 N 5.880683 5.185547 6.094909 3.050195 1.348895 7 N 7.594306 5.326660 5.334369 4.375119 2.190194 8 N 2.554236 5.227238 7.407095 2.741124 4.327976 9 N 9.347171 12.623646 13.060713 8.942834 10.043771 10 C 7.166401 5.842766 5.956347 3.969758 2.078860 11 C 6.565013 4.021472 5.004111 3.712106 1.346330 12 C 4.052351 3.010397 5.788333 2.423202 1.440328 13 C 4.016547 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745351 3.807494 5.653683 2.938093 5.021351 16 C 1.737269 4.195224 7.175796 2.927357 4.236831 17 C 1.715935 6.290640 9.527332 4.953483 5.854223 18 C 2.542637 6.303958 8.767376 4.042037 5.266854 19 C 8.187103 11.508046 12.167962 7.909061 9.045463 20 C 3.981205 7.579405 9.442992 4.702165 5.955640 21 C 4.702655 8.660634 10.779951 6.014857 6.926577 22 C 6.077075 9.883170 11.561189 6.894403 7.827732 23 C 6.762002 10.152060 11.140788 6.697972 7.882058 24 C 6.290518 9.251552 9.851680 5.549016 7.041945 25 C 4.973161 7.936325 8.932668 4.418860 6.031328 26 C 5.250952 2.377754 3.626516 2.353828 2.971192 27 C 6.422946 3.628302 2.350528 2.641933 3.577585 28 C 7.600968 4.084810 1.343788 4.028586 4.582846 29 C 7.841915 3.621063 2.353818 4.940722 5.064332 30 C 6.917146 2.347579 3.612445 4.792432 4.653290 31 C 5.584531 1.357130 4.071725 3.680850 3.646232 32 H 7.950037 6.917065 6.590165 4.692650 3.120632 33 H 6.755073 3.411721 4.766470 4.193438 2.135012 34 H 4.103582 4.773863 5.744242 0.976776 3.184127 35 H 2.854102 2.261194 6.240961 3.359509 4.114244 36 H 2.453039 7.201806 10.606798 6.015209 6.773016 37 H 4.428904 8.665769 11.306515 6.516437 7.169658 38 H 6.780367 10.743935 12.600881 7.913700 8.667929 39 H 7.116239 9.698051 9.693760 5.743793 7.382696 40 H 4.909277 7.322503 7.941129 3.581901 5.557778 41 H 6.564034 4.515821 2.594784 2.241726 3.684060 42 H 8.880975 4.509914 2.595691 5.985036 6.027193 43 H 7.355697 2.558905 4.512865 5.762481 5.393337 44 H 4.124453 2.311253 6.104776 3.362980 2.074409 45 H 3.460574 3.835993 6.737293 2.730090 2.041769 46 H 4.225131 4.648974 5.544246 2.590449 5.127829 47 H 3.521555 4.385088 6.631423 3.926340 5.936539 48 H 4.645038 3.482842 4.929887 3.325332 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383833 6.348845 0.000000 9 N 9.029116 11.077074 7.618972 0.000000 10 C 1.321310 1.358097 5.657670 9.762146 0.000000 11 C 2.204519 1.319944 5.597121 11.188009 2.084516 12 C 2.424593 3.593499 3.340507 9.959586 3.461156 13 C 3.273218 4.333061 2.940470 9.943088 4.231075 14 C 4.589389 5.835225 2.469041 10.024013 5.680778 15 C 5.696764 6.822406 3.159798 10.332134 6.695203 16 C 4.677212 6.377222 1.303263 8.881318 5.934414 17 C 5.943398 7.970652 2.304699 7.761209 7.263710 18 C 5.150939 7.275434 1.375945 6.857772 6.449200 19 C 8.095827 10.207949 6.473312 1.162879 8.917778 20 C 5.511346 7.742301 2.454619 5.390909 6.720209 21 C 6.393270 8.655139 3.724016 4.831616 7.565483 22 C 7.106718 9.356650 4.867431 3.508648 8.162139 23 C 7.044828 9.230766 5.076137 2.592529 7.992479 24 C 6.250268 8.375639 4.238422 3.511323 7.190690 25 C 5.433355 7.592260 2.857606 4.834383 6.514209 26 C 3.988626 4.244568 4.400545 11.270062 4.569785 27 C 4.324929 4.252573 5.167488 11.428364 4.621452 28 C 5.398113 4.793338 6.522825 12.739973 5.448400 29 C 6.099654 5.293814 7.193018 13.832575 6.152232 30 C 5.866540 5.283086 6.667069 13.710863 6.112830 31 C 4.880950 4.781053 5.333738 12.494651 5.373815 32 H 2.099694 2.149602 6.274312 9.437188 1.081367 33 H 3.231972 2.148492 6.090126 12.139959 3.144864 34 H 3.182528 4.908125 1.902354 8.094363 4.277844 35 H 5.081587 6.101700 3.318345 10.928127 6.122463 36 H 6.804454 8.862821 3.348067 7.720367 8.114266 37 H 6.752594 8.984403 4.064768 5.637615 7.959294 38 H 7.925841 10.163895 5.828667 3.486415 8.952656 39 H 6.529195 8.520028 4.881246 3.491907 7.336561 40 H 5.057402 7.088013 2.508651 5.651563 6.104513 41 H 4.100097 4.290300 4.914602 10.616404 4.393594 42 H 7.039224 6.003022 8.269766 14.831895 6.964397 43 H 6.670846 5.986879 7.427307 14.625826 6.902104 44 H 3.257207 3.977299 4.061074 10.898561 4.124785 45 H 2.509434 4.196488 2.737836 9.140754 3.748455 46 H 5.573921 6.819378 2.963679 9.587277 6.547161 47 H 6.605475 7.829790 3.475019 10.541220 7.670734 48 H 6.033840 6.809996 4.161058 11.277623 6.882413 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952256 2.506223 1.501652 2.481448 17 C 7.152570 4.730148 4.783377 3.914721 4.694305 18 C 6.595226 4.327882 4.230246 3.663204 4.348721 19 C 10.230366 8.882771 8.860131 8.893530 9.232953 20 C 7.284078 5.294501 5.230218 4.917838 5.467512 21 C 8.259723 6.318186 6.466219 6.131148 6.767432 22 C 9.124403 7.394785 7.527897 7.325642 7.875341 23 C 9.120640 7.595176 7.562615 7.517964 7.907175 24 C 8.244799 6.768534 6.539474 6.571777 6.834370 25 C 7.283725 5.577571 5.289794 5.211591 5.526846 26 C 3.187776 2.501882 1.520215 2.534914 3.003671 27 C 3.530556 3.554585 2.528351 3.632796 3.691468 28 C 4.168898 4.687581 3.803897 4.786315 4.704178 29 C 4.503636 5.044318 4.345678 5.136569 5.145631 30 C 4.233914 4.364593 3.844058 4.426539 4.674104 31 C 3.585333 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156850 6.582601 7.538698 33 H 1.080761 2.852962 3.508404 4.808382 5.814938 34 H 4.295613 2.645910 1.921543 2.493251 3.074585 35 H 4.885639 2.750799 2.170793 1.093454 2.159325 36 H 8.073339 5.684210 5.842368 4.953422 5.699924 37 H 8.504928 6.461467 6.755474 6.299473 7.055878 38 H 9.958036 8.250102 8.488253 8.260480 8.862085 39 H 8.496055 7.238740 6.887869 7.048132 7.168470 40 H 6.745967 5.109824 4.582091 4.582225 4.738099 41 H 3.809772 3.794613 2.720034 3.876126 3.841092 42 H 5.328221 6.089083 5.429933 6.190919 6.118175 43 H 4.911547 5.047599 4.693958 5.099724 5.387775 44 H 2.743724 1.090947 2.192590 2.822930 4.235046 45 H 3.313023 1.091353 2.182444 2.746401 4.181843 46 H 5.960962 4.205222 2.766985 2.164609 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093166 48 H 5.768576 4.234728 2.813639 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720224 10.217207 6.712441 27 C 4.871202 7.219545 6.525795 10.442682 7.322251 28 C 6.131966 8.520190 7.885139 11.776862 8.707323 29 C 6.577224 8.976023 8.528787 12.829396 9.503761 30 C 5.863393 8.196855 7.934524 12.654997 9.048684 31 C 4.511670 6.824614 6.573915 11.416463 7.715004 32 H 6.717570 7.858990 6.955281 8.688615 7.011076 33 H 5.681825 7.573850 7.147676 11.153013 7.986336 34 H 2.438423 4.158146 3.134371 7.031793 3.726190 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118909 6.249189 9.674094 6.856980 42 H 7.645509 10.047784 9.609154 13.845689 10.576907 43 H 6.507028 8.756777 8.636389 13.551740 9.826345 44 H 3.372585 5.092153 4.961926 9.806322 6.069302 45 H 2.548821 3.861785 3.477726 8.049279 4.410258 46 H 2.756493 4.803654 4.175084 8.525112 5.056945 47 H 2.704897 4.535592 4.423418 9.433444 5.598569 48 H 3.435120 5.728405 5.400112 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007542 8.961583 7.862379 6.660563 27 C 8.639129 9.535586 9.288874 8.078754 7.007699 28 C 10.025492 10.920462 10.649300 9.419006 8.374434 29 C 10.786258 11.782321 11.638444 10.462439 9.334679 30 C 10.268265 11.367149 11.386869 10.303471 9.083366 31 C 8.911379 10.036437 10.117923 9.085120 7.830573 32 H 7.761447 8.185197 7.909348 7.165260 6.686229 33 H 8.994888 9.944518 9.993490 9.095132 8.052704 34 H 5.046313 5.933757 5.780071 4.672037 3.486334 35 H 6.797128 8.063771 8.385361 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190144 8.970353 8.591797 7.330649 6.363155 42 H 11.865146 12.848923 12.675959 11.480419 10.375953 43 H 10.999974 12.151719 12.254732 11.216863 9.963319 44 H 7.014820 8.169432 8.490478 7.730035 6.501690 45 H 5.329019 6.429451 6.741461 6.042622 4.859324 46 H 6.421425 7.399880 7.262367 6.094695 4.867625 47 H 6.813355 7.961419 8.092905 7.109036 5.797968 48 H 7.821816 8.914311 8.894372 7.769376 6.492912 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541915 5.454278 6.250303 7.045499 7.114142 33 H 3.003862 3.439706 3.809152 3.825686 3.427330 34 H 3.193490 3.610491 4.997586 5.877847 5.633201 35 H 2.759084 4.045831 5.007390 5.058868 4.098644 36 H 7.272076 8.294957 9.591127 10.017103 9.193427 37 H 8.274161 9.081169 10.453927 11.100051 10.457230 38 H 9.982899 10.554105 11.939671 12.772531 12.313098 39 H 8.090892 8.121511 9.406848 10.543301 10.526779 40 H 5.850898 6.085941 7.431130 8.438517 8.276097 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726538 3.959732 4.887294 4.937927 4.012291 45 H 3.452595 4.467014 5.684713 6.104647 5.407510 46 H 3.330281 3.687995 4.792466 5.498567 5.264552 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666320 3.208604 3.972330 4.292073 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413201 0.000000 33 H 2.985623 4.160224 0.000000 34 H 4.430154 4.904178 4.871784 0.000000 35 H 2.818476 7.099686 4.746413 3.496034 0.000000 36 H 7.823062 8.658708 8.503180 5.196762 5.216680 37 H 9.077261 8.223426 9.177911 5.574807 6.812902 38 H 10.968045 8.931141 10.784771 6.955774 8.937268 39 H 9.386371 7.220528 9.367295 4.969302 8.062794 40 H 7.080908 6.347697 7.469357 2.716939 5.603334 41 H 3.370826 5.078886 4.003763 3.170883 4.529639 42 H 3.392104 7.810172 4.588063 6.932724 6.068786 43 H 2.137154 7.923235 3.976914 6.554194 4.568837 44 H 2.783457 5.160957 2.709672 3.634152 2.581674 45 H 4.090479 4.596335 3.803750 2.544766 3.047879 46 H 4.263420 7.280274 6.127762 2.638595 3.063296 47 H 4.439475 8.510904 6.752206 3.891690 2.521595 48 H 3.086877 7.768238 5.615347 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743701 10.009853 7.271411 5.399498 42 H 11.085379 12.184611 13.843442 11.519460 9.460392 43 H 9.704460 11.105261 13.066681 11.492371 9.196636 44 H 5.979331 7.016365 8.971306 8.255887 6.075097 45 H 4.761620 5.418998 7.242092 6.629233 4.570237 46 H 5.819873 6.867584 8.431884 6.314228 3.971983 47 H 5.435438 7.015252 8.902930 7.514348 5.115255 48 H 6.733479 8.114480 9.912031 8.024162 5.638473 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446839 5.933777 4.492476 0.000000 45 H 4.541880 7.159918 6.058759 1.774487 0.000000 46 H 3.526081 6.463854 6.099978 4.760912 4.392313 47 H 4.919925 6.935399 6.024057 4.927443 4.838898 48 H 3.562827 5.198341 4.597865 4.426220 4.740101 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738683 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3691992938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3148223560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000015 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2254 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000442 -0.000003376 -0.000002286 2 9 -0.000000257 -0.000001581 -0.000000869 3 9 0.000002572 0.000003067 0.000001503 4 8 0.000000711 0.000000589 0.000000702 5 7 -0.000001732 0.000000322 0.000000676 6 7 -0.000002581 0.000001928 0.000002013 7 7 -0.000002554 0.000001965 0.000001908 8 7 0.000000350 -0.000000923 -0.000000893 9 7 -0.000000280 0.000001633 0.000001220 10 6 -0.000002960 0.000002269 0.000002489 11 6 -0.000002836 0.000001976 0.000002084 12 6 -0.000001393 -0.000000550 -0.000000025 13 6 0.000000029 -0.000000093 -0.000000129 14 6 0.000000918 -0.000001179 -0.000001139 15 6 0.000002562 -0.000001090 -0.000001379 16 6 0.000000706 -0.000001637 -0.000001209 17 6 -0.000000508 -0.000002696 -0.000001849 18 6 -0.000000070 -0.000001698 -0.000001210 19 6 -0.000000245 0.000001154 0.000000830 20 6 -0.000000144 -0.000000939 -0.000000654 21 6 -0.000001031 -0.000001414 -0.000000720 22 6 -0.000000958 -0.000000782 -0.000000237 23 6 -0.000000233 0.000000409 0.000000321 24 6 0.000000605 0.000000923 0.000000514 25 6 0.000000675 0.000000259 0.000000035 26 6 0.000000560 0.000000344 0.000000021 27 6 0.000001409 0.000001556 0.000000718 28 6 0.000001755 0.000001964 0.000000993 29 6 0.000001498 0.000001222 0.000000443 30 6 0.000000730 0.000000040 -0.000000154 31 6 0.000000340 -0.000000449 -0.000000209 32 1 -0.000003157 0.000003129 0.000002998 33 1 -0.000002230 0.000000989 0.000001209 34 1 0.000000574 0.000000611 0.000000076 35 1 0.000000451 -0.000001938 -0.000001556 36 1 -0.000000948 -0.000003514 -0.000002206 37 1 -0.000001680 -0.000002293 -0.000001187 38 1 -0.000001695 -0.000001128 -0.000000371 39 1 0.000001215 0.000001845 0.000000981 40 1 0.000001272 0.000000639 0.000000167 41 1 0.000001676 0.000002145 0.000001022 42 1 0.000001777 0.000001593 0.000000645 43 1 0.000000438 -0.000000554 -0.000000509 44 1 -0.000001879 -0.000000967 -0.000000330 45 1 -0.000001842 -0.000000744 -0.000000114 46 1 0.000002934 -0.000000324 -0.000000977 47 1 0.000002985 -0.000001896 -0.000002076 48 1 0.000002914 -0.000000808 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001497 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 0.000000090 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= -1.91D-11 DEPred=-1.75D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.50329008D-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= 2.83018572D-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 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 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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 0.000022 0.000004 NO Predicted change in Energy=-2.371070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974782 6.693967 2 9 0 -2.038127 10.787589 2.824720 3 9 0 2.440935 9.512464 0.035159 4 8 0 1.047963 8.396767 4.481096 5 7 0 1.087951 11.138978 5.108314 6 7 0 2.083359 10.848623 5.971087 7 7 0 2.747631 12.428200 4.491613 8 7 0 -0.526357 7.362090 6.472247 9 7 0 3.815202 4.285638 11.925232 10 6 0 3.051666 11.648946 5.561545 11 6 0 1.503461 12.072339 4.231505 12 6 0 -0.148077 10.400036 5.135555 13 6 0 -0.088709 9.166191 4.191891 14 6 0 -1.387576 8.313196 4.362777 15 6 0 -1.368409 7.090121 3.438877 16 6 0 -1.515886 7.867164 5.790905 17 6 0 -2.201041 7.295002 8.054199 18 6 0 -0.886085 7.039120 7.760468 19 6 0 3.019307 4.756742 11.220321 20 6 0 0.115069 6.461043 8.663558 21 6 0 -0.087284 6.431111 10.051183 22 6 0 0.859978 5.870680 10.893294 23 6 0 2.038734 5.334204 10.354921 24 6 0 2.256679 5.368020 8.970771 25 6 0 1.300306 5.927617 8.137032 26 6 0 0.048401 9.649376 2.757044 27 6 0 1.189584 9.340262 2.017443 28 6 0 1.330589 9.824673 0.724670 29 6 0 0.366463 10.621253 0.122429 30 6 0 -0.777361 10.936650 0.850035 31 6 0 -0.915592 10.450054 2.140771 32 1 0 4.011466 11.675298 6.058983 33 1 0 0.873611 12.455463 3.441220 34 1 0 0.878914 7.970454 5.343518 35 1 0 -2.246655 8.942988 4.115821 36 1 0 -2.738720 7.101009 8.971615 37 1 0 -0.983929 6.867206 10.480745 38 1 0 0.701014 5.852549 11.966627 39 1 0 3.171275 4.953754 8.558871 40 1 0 1.460934 5.950272 7.064515 41 1 0 1.965235 8.729723 2.462901 42 1 0 0.512643 10.983705 -0.889367 43 1 0 -1.563618 11.555351 0.430271 44 1 0 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6.290640 9.527333 4.953481 5.854217 18 C 2.542637 6.303953 8.767376 4.042032 5.266837 19 C 8.187103 11.508036 12.167960 7.909054 9.045425 20 C 3.981206 7.579399 9.442991 4.702160 5.955614 21 C 4.702656 8.660627 10.779952 6.014853 6.926554 22 C 6.077075 9.883162 11.561189 6.894399 7.827703 23 C 6.762003 10.152051 11.140786 6.697965 7.882023 24 C 6.290518 9.251543 9.851676 5.549008 7.041908 25 C 4.973161 7.936317 8.932665 4.418851 6.031295 26 C 5.250956 2.377753 3.626516 2.353829 2.971203 27 C 6.422948 3.628301 2.350528 2.641937 3.577596 28 C 7.600970 4.084809 1.343788 4.028590 4.582861 29 C 7.841917 3.621063 2.353818 4.940725 5.064349 30 C 6.917149 2.347579 3.612445 4.792433 4.653307 31 C 5.584535 1.357130 4.071725 3.680850 3.646247 32 H 7.950021 6.917085 6.590210 4.692636 3.120632 33 H 6.755104 3.411759 4.766445 4.193418 2.135012 34 H 4.103581 4.773859 5.744247 0.976776 3.184111 35 H 2.854104 2.261190 6.240962 3.359508 4.114246 36 H 2.453039 7.201807 10.606799 6.015207 6.773013 37 H 4.428905 8.665764 11.306517 6.516435 7.169640 38 H 6.780368 10.743928 12.600882 7.913696 8.667901 39 H 7.116239 9.698041 9.693755 5.743783 7.382654 40 H 4.909277 7.322495 7.941124 3.581890 5.557744 41 H 6.564037 4.515820 2.594784 2.241731 3.684067 42 H 8.880977 4.509914 2.595691 5.985039 6.027210 43 H 7.355700 2.558906 4.512865 5.762482 5.393355 44 H 4.124490 2.311240 6.104760 3.362980 2.074409 45 H 3.460576 3.835974 6.737300 2.730099 2.041768 46 H 4.225120 4.648969 5.544245 2.590451 5.127826 47 H 3.521538 4.385084 6.631424 3.926340 5.936538 48 H 4.645029 3.482838 4.929888 3.325335 5.218743 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383798 6.348809 0.000000 9 N 9.029059 11.076990 7.618973 0.000000 10 C 1.321310 1.358097 5.657628 9.762060 0.000000 11 C 2.204520 1.319944 5.597100 11.187953 2.084516 12 C 2.424593 3.593499 3.340503 9.959577 3.461156 13 C 3.273223 4.333055 2.940466 9.943082 4.231073 14 C 4.589383 5.835220 2.469042 10.024014 5.680770 15 C 5.696764 6.822399 3.159803 10.332143 6.695197 16 C 4.677192 6.377208 1.303263 8.881318 5.934392 17 C 5.943371 7.970639 2.304699 7.761209 7.263682 18 C 5.150902 7.275402 1.375945 6.857772 6.449158 19 C 8.095769 10.207869 6.473313 1.162879 8.917694 20 C 5.511300 7.742252 2.454619 5.390909 6.720151 21 C 6.393222 8.655093 3.724015 4.831616 7.565425 22 C 7.106666 9.356592 4.867431 3.508647 8.162071 23 C 7.044772 9.230694 5.076138 2.592529 7.992400 24 C 6.250213 8.375562 4.238423 3.511323 7.190610 25 C 5.433304 7.592194 2.857607 4.834383 6.514139 26 C 3.988648 4.244577 4.400541 11.270056 4.569803 27 C 4.324961 4.252575 5.167485 11.428359 4.621475 28 C 5.398150 4.793352 6.522822 12.739969 5.448435 29 C 6.099690 5.293845 7.193015 13.832570 6.152272 30 C 5.866569 5.283122 6.667064 13.710857 6.112866 31 C 4.880971 4.781080 5.333733 12.494644 5.373841 32 H 2.099694 2.149602 6.274264 9.437080 1.081367 33 H 3.231973 2.148492 6.090114 12.139912 3.144864 34 H 3.182512 4.908090 1.902347 8.094357 4.277813 35 H 5.081582 6.101706 3.318344 10.928126 6.122461 36 H 6.804427 8.862812 3.348067 7.720367 8.114239 37 H 6.752551 8.984369 4.064767 5.637615 7.959246 38 H 7.925789 10.163841 5.828667 3.486415 8.952589 39 H 6.529140 8.519942 4.881247 3.491906 7.336475 40 H 5.057355 7.087945 2.508653 5.651562 6.104444 41 H 4.100129 4.290286 4.914601 10.616402 4.393608 42 H 7.039262 6.003056 8.269763 14.831890 6.964442 43 H 6.670872 5.986922 7.427302 14.625818 6.902143 44 H 3.257205 3.977302 4.061083 10.898562 4.124785 45 H 2.509431 4.196489 2.737831 9.140757 3.748454 46 H 5.573921 6.819361 2.963686 9.587290 6.547150 47 H 6.605470 7.829784 3.475025 10.541233 7.670725 48 H 6.033849 6.809997 4.161063 11.277633 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952257 2.506222 1.501652 2.481447 17 C 7.152570 4.730156 4.783379 3.914721 4.694300 18 C 6.595210 4.327884 4.230245 3.663204 4.348722 19 C 10.230313 8.882763 8.860126 8.893531 9.232962 20 C 7.284049 5.294499 5.230215 4.917838 5.467517 21 C 8.259696 6.318185 6.466217 6.131148 6.767435 22 C 9.124367 7.394782 7.527894 7.325643 7.875346 23 C 9.120593 7.595169 7.562610 7.517965 7.907183 24 C 8.244748 6.768525 6.539468 6.571778 6.834380 25 C 7.283682 5.577563 5.289788 5.211593 5.526855 26 C 3.187786 2.501881 1.520215 2.534913 3.003670 27 C 3.530557 3.554586 2.528351 3.632796 3.691468 28 C 4.168906 4.687580 3.803897 4.786314 4.704177 29 C 4.503656 5.044315 4.345677 5.136568 5.145629 30 C 4.233943 4.364588 3.844056 4.426536 4.674101 31 C 3.585358 3.091975 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156848 6.582590 7.538690 33 H 1.080761 2.852963 3.508401 4.808390 5.814942 34 H 4.295589 2.645908 1.921542 2.493252 3.074591 35 H 4.885651 2.750795 2.170792 1.093455 2.159325 36 H 8.073343 5.684221 5.842371 4.953421 5.699918 37 H 8.504911 6.461470 6.755474 6.299472 7.055878 38 H 9.958003 8.250099 8.488251 8.260480 8.862089 39 H 8.495996 7.238728 6.887861 7.048133 7.168482 40 H 6.745922 5.109815 4.582084 4.582228 4.738111 41 H 3.809760 3.794616 2.720036 3.876127 3.841093 42 H 5.328243 6.089080 5.429932 6.190918 6.118173 43 H 4.911581 5.047594 4.693957 5.099721 5.387772 44 H 2.743726 1.090947 2.192590 2.822937 4.235050 45 H 3.313023 1.091353 2.182444 2.746391 4.181838 46 H 5.960955 4.205223 2.766984 2.164610 1.092196 47 H 6.773834 4.715212 3.508133 2.174146 1.093167 48 H 5.768582 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146938 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217951 5.720223 10.217201 6.712438 27 C 4.871201 7.219546 6.525794 10.442678 7.322249 28 C 6.131965 8.520190 7.885138 11.776858 8.707321 29 C 6.577223 8.976023 8.528786 12.829391 9.503759 30 C 5.863391 8.196855 7.934522 12.654990 9.048681 31 C 4.511668 6.824614 6.573913 11.416456 7.715000 32 H 6.717541 7.858951 6.955228 8.688510 7.011004 33 H 5.681831 7.573864 7.147671 11.152969 7.986318 34 H 2.438420 4.158142 3.134366 7.031788 3.726184 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596059 2.151553 41 H 4.892629 7.118910 6.249189 9.674092 6.856979 42 H 7.645507 10.047784 9.609153 13.845684 10.576905 43 H 6.507026 8.756777 8.636386 13.551733 9.826341 44 H 3.372601 5.092181 4.961944 9.806324 6.069314 45 H 2.548814 3.861788 3.477728 8.049282 4.410261 46 H 2.756492 4.803649 4.175086 8.525123 5.056951 47 H 2.704896 4.535584 4.423418 9.433456 5.598574 48 H 3.435119 5.728401 5.400113 10.195729 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007539 8.961578 7.862373 6.660558 27 C 8.639128 9.535585 9.288870 8.078749 7.007695 28 C 10.025492 10.920460 10.649297 9.419002 8.374430 29 C 10.786257 11.782318 11.638440 10.462434 9.334674 30 C 10.268262 11.367144 11.386863 10.303465 9.083361 31 C 8.911376 10.036432 10.117916 9.085113 7.830568 32 H 7.761373 8.185110 7.909250 7.165162 6.686143 33 H 8.994873 9.944494 9.993453 9.095090 8.052670 34 H 5.046308 5.933753 5.780066 4.672030 3.486327 35 H 6.797127 8.063770 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190145 8.970353 8.591795 7.330645 6.363151 42 H 11.865145 12.848921 12.675955 11.480414 10.375949 43 H 10.999970 12.151714 12.254725 11.216857 9.963314 44 H 7.014835 8.169442 8.490482 7.730036 6.501694 45 H 5.329022 6.429454 6.741464 6.042624 4.859325 46 H 6.421430 7.399887 7.262378 6.094708 4.867637 47 H 6.813358 7.961425 8.092915 7.109049 5.797980 48 H 7.821819 8.914316 8.894380 7.769386 6.492920 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541934 5.454306 6.250345 7.045546 7.114183 33 H 3.003863 3.439688 3.809138 3.825690 3.427352 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759084 4.045832 5.007390 5.058867 4.098642 36 H 7.272078 8.294959 9.591128 10.017104 9.193429 37 H 8.274160 9.081170 10.453928 11.100051 10.457228 38 H 9.982896 10.554104 11.939671 12.772528 12.313094 39 H 8.090884 8.121505 9.406843 10.543295 10.526772 40 H 5.850891 6.085935 7.431125 8.438512 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726527 3.959720 4.887277 4.937908 4.012272 45 H 3.452594 4.467019 5.684715 6.104644 5.407501 46 H 3.330279 3.687994 4.792464 5.498564 5.264549 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413229 0.000000 33 H 2.985646 4.160225 0.000000 34 H 4.430153 4.904145 4.871762 0.000000 35 H 2.818475 7.099681 4.746433 3.496033 0.000000 36 H 7.823064 8.658669 8.503198 5.196759 5.216680 37 H 9.077259 8.223363 9.177907 5.574804 6.812900 38 H 10.968040 8.931056 10.784749 6.955770 8.937266 39 H 9.386363 7.220424 9.367243 4.969295 8.062795 40 H 7.080902 6.347616 7.469319 2.716931 5.603336 41 H 3.370826 5.078905 4.003734 3.170889 4.529640 42 H 3.392104 7.810226 4.588066 6.932726 6.068785 43 H 2.137154 7.923279 3.976946 6.554193 4.568835 44 H 2.783441 5.160958 2.709676 3.634154 2.581680 45 H 4.090469 4.596334 3.803752 2.544772 3.047861 46 H 4.263416 7.280261 6.127755 2.638603 3.063296 47 H 4.439473 8.510892 6.752215 3.891694 2.521596 48 H 3.086874 7.768242 5.615354 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743703 10.009854 7.271405 5.399492 42 H 11.085380 12.184610 13.843440 11.519455 9.460388 43 H 9.704462 11.105258 13.066675 11.492364 9.196631 44 H 5.979363 7.016385 8.971318 8.255884 6.075098 45 H 4.761625 5.419002 7.242096 6.629234 4.570238 46 H 5.819867 6.867586 8.431891 6.314243 3.971997 47 H 5.435427 7.015250 8.902935 7.514364 5.115270 48 H 6.733474 8.114481 9.912035 8.024174 5.638484 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446830 5.933757 4.492457 0.000000 45 H 4.541891 7.159914 6.058747 1.774487 0.000000 46 H 3.526081 6.463852 6.099974 4.760916 4.392314 47 H 4.919926 6.935398 6.024055 4.927449 4.838889 48 H 3.562830 5.198340 4.597861 4.426218 4.740095 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3698827637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3155058412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000016 -0.000004 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1323 702. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000161 -0.000003066 -0.000002136 2 9 -0.000000505 -0.000001455 -0.000001092 3 9 0.000002457 0.000003112 0.000001569 4 8 0.000000726 0.000001135 0.000000116 5 7 -0.000002451 0.000001346 0.000001515 6 7 -0.000002177 0.000000895 0.000001077 7 7 -0.000003279 0.000002962 0.000002809 8 7 0.000000375 -0.000001035 -0.000000677 9 7 -0.000000243 0.000001663 0.000001244 10 6 -0.000002774 0.000002370 0.000002466 11 6 -0.000001963 0.000000428 0.000000850 12 6 -0.000001536 -0.000000112 0.000000338 13 6 0.000000417 -0.000000090 -0.000000122 14 6 0.000000821 -0.000001368 -0.000001118 15 6 0.000002532 -0.000001054 -0.000001407 16 6 0.000000120 -0.000001878 -0.000001362 17 6 -0.000000508 -0.000003024 -0.000001875 18 6 -0.000000115 -0.000001490 -0.000001012 19 6 -0.000000278 0.000001055 0.000000820 20 6 -0.000000199 -0.000000878 -0.000000575 21 6 -0.000000988 -0.000001395 -0.000000746 22 6 -0.000001107 -0.000000716 -0.000000291 23 6 -0.000000183 0.000000426 0.000000385 24 6 0.000000608 0.000000934 0.000000469 25 6 0.000000601 0.000000263 0.000000009 26 6 0.000000862 0.000000352 0.000000138 27 6 0.000001396 0.000001513 0.000000766 28 6 0.000001865 0.000001918 0.000000848 29 6 0.000001441 0.000001228 0.000000522 30 6 0.000000705 0.000000057 -0.000000143 31 6 0.000000442 -0.000000310 -0.000000489 32 1 -0.000003160 0.000003172 0.000003026 33 1 -0.000002220 0.000000863 0.000001244 34 1 0.000000576 0.000000418 0.000000339 35 1 0.000000480 -0.000002073 -0.000001475 36 1 -0.000000924 -0.000003538 -0.000002264 37 1 -0.000001648 -0.000002307 -0.000001201 38 1 -0.000001689 -0.000001130 -0.000000368 39 1 0.000001261 0.000001821 0.000000966 40 1 0.000001300 0.000000646 0.000000111 41 1 0.000001702 0.000002105 0.000001102 42 1 0.000001783 0.000001572 0.000000671 43 1 0.000000450 -0.000000569 -0.000000511 44 1 -0.000001877 -0.000001093 -0.000000157 45 1 -0.000001802 -0.000000676 -0.000000024 46 1 0.000002960 -0.000000309 -0.000000963 47 1 0.000002989 -0.000001888 -0.000002084 48 1 0.000002916 -0.000000802 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000102 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= -4.55D-12 DEPred=-2.37D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.07907630D-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= 2.83018574D-03 Quartic linear search produced a step of -0.42098. Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 -0.00000 0.00000 -0.00000 3.28296 R2 3.24265 0.00000 -0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 -0.00000 0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 -0.00000 0.00000 2.49691 R11 2.56643 0.00000 -0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 -0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 -0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 -0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 -0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 -0.00000 0.00000 2.87279 R23 2.89681 -0.00000 -0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 -0.00000 0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 -0.00000 0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R29 2.59166 -0.00000 -0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 -0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 0.00000 2.70165 R33 2.65057 -0.00000 -0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.85583 A3 1.91563 0.00000 -0.00000 0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 0.00000 2.10684 A5 2.25601 -0.00000 -0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 -0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 -0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 -0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A13 2.14375 -0.00000 -0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 -0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 -0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A21 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-0.00000 -0.00000 0.00000 -0.00000 0.00435 D101 -3.10098 -0.00000 -0.00000 -0.00000 -0.00000 -3.10098 D102 0.03018 -0.00000 -0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 -0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03132 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 -0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 -0.00000 0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 0.00000 0.00114 D111 0.00938 -0.00000 -0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 -0.00000 0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.762767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974781 6.693968 2 9 0 -2.038129 10.787590 2.824716 3 9 0 2.440937 9.512463 0.035162 4 8 0 1.047963 8.396769 4.481096 5 7 0 1.087951 11.138978 5.108314 6 7 0 2.083359 10.848622 5.971085 7 7 0 2.747629 12.428202 4.491614 8 7 0 -0.526358 7.362090 6.472248 9 7 0 3.815203 4.285638 11.925232 10 6 0 3.051665 11.648948 5.561545 11 6 0 1.503462 12.072335 4.231501 12 6 0 -0.148078 10.400037 5.135556 13 6 0 -0.088710 9.166192 4.191892 14 6 0 -1.387577 8.313196 4.362777 15 6 0 -1.368410 7.090123 3.438876 16 6 0 -1.515887 7.867163 5.790905 17 6 0 -2.201042 7.294999 8.054199 18 6 0 -0.886085 7.039120 7.760468 19 6 0 3.019307 4.756741 11.220320 20 6 0 0.115069 6.461043 8.663558 21 6 0 -0.087283 6.431113 10.051184 22 6 0 0.859979 5.870681 10.893294 23 6 0 2.038734 5.334203 10.354921 24 6 0 2.256679 5.368018 8.970771 25 6 0 1.300305 5.927616 8.137032 26 6 0 0.048401 9.649377 2.757045 27 6 0 1.189584 9.340263 2.017445 28 6 0 1.330590 9.824673 0.724671 29 6 0 0.366465 10.621252 0.122429 30 6 0 -0.777360 10.936650 0.850034 31 6 0 -0.915592 10.450055 2.140770 32 1 0 4.011464 11.675302 6.058984 33 1 0 0.873612 12.455457 3.441216 34 1 0 0.878915 7.970456 5.343518 35 1 0 -2.246656 8.942989 4.115823 36 1 0 -2.738721 7.101005 8.971615 37 1 0 -0.983927 6.867208 10.480745 38 1 0 0.701016 5.852551 11.966627 39 1 0 3.171274 4.953751 8.558870 40 1 0 1.460933 5.950270 7.064515 41 1 0 1.965234 8.729724 2.462904 42 1 0 0.512645 10.983704 -0.889367 43 1 0 -1.563617 11.555350 0.430269 44 1 0 -0.969555 11.061141 4.855769 45 1 0 -0.295180 10.072933 6.166291 46 1 0 -0.483400 6.483236 3.642192 47 1 0 -2.259522 6.476109 3.593535 48 1 0 -1.340556 7.402898 2.391823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878595 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240705 4.790770 0.000000 5 N 5.404242 3.887245 5.496634 2.813310 0.000000 6 N 5.880673 5.185559 6.094945 3.050196 1.348895 7 N 7.594315 5.326691 5.334375 4.375092 2.190194 8 N 2.554237 5.227235 7.407092 2.741119 4.327955 9 N 9.347171 12.623639 13.060707 8.942828 10.043732 10 C 7.166395 5.842788 5.956380 3.969743 2.078860 11 C 6.565032 4.021502 5.004105 3.712083 1.346330 12 C 4.052367 3.010394 5.788333 2.423203 1.440328 13 C 4.016553 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439844 3.830027 15 C 3.745341 3.807489 5.653682 2.938096 5.021351 16 C 1.737269 4.195224 7.175796 2.927355 4.236824 17 C 1.715935 6.290645 9.527332 4.953483 5.854220 18 C 2.542637 6.303957 8.767374 4.042034 5.266838 19 C 8.187103 11.508039 12.167957 7.909055 9.045425 20 C 3.981205 7.579403 9.442989 4.702161 5.955614 21 C 4.702655 8.660631 10.779949 6.014854 6.926553 22 C 6.077075 9.883166 11.561186 6.894400 7.827702 23 C 6.762003 10.152055 11.140783 6.697967 7.882023 24 C 6.290518 9.251546 9.851674 5.549009 7.041908 25 C 4.973161 7.936321 8.932663 4.418854 6.031296 26 C 5.250957 2.377754 3.626516 2.353828 2.971202 27 C 6.422949 3.628301 2.350528 2.641934 3.577594 28 C 7.600971 4.084810 1.343788 4.028587 4.582859 29 C 7.841920 3.621063 2.353818 4.940722 5.064349 30 C 6.917152 2.347579 3.612445 4.792432 4.653307 31 C 5.584538 1.357130 4.071725 3.680850 3.646247 32 H 7.950023 6.917088 6.590209 4.692638 3.120632 33 H 6.755105 3.411758 4.766437 4.193411 2.135012 34 H 4.103583 4.773861 5.744244 0.976776 3.184109 35 H 2.854103 2.261192 6.240963 3.359508 4.114245 36 H 2.453039 7.201813 10.606799 6.015209 6.773016 37 H 4.428905 8.665767 11.306515 6.516435 7.169639 38 H 6.780368 10.743931 12.600878 7.913697 8.667900 39 H 7.116239 9.698045 9.693753 5.743785 7.382656 40 H 4.909277 7.322499 7.941122 3.581893 5.557745 41 H 6.564036 4.515820 2.594784 2.241728 3.684063 42 H 8.880979 4.509914 2.595691 5.985037 6.027210 43 H 7.355704 2.558905 4.512865 5.762481 5.393356 44 H 4.124491 2.311245 6.104761 3.362980 2.074409 45 H 3.460578 3.835978 6.737299 2.730099 2.041768 46 H 4.225121 4.648969 5.544243 2.590452 5.127825 47 H 3.521538 4.385084 6.631424 3.926341 5.936538 48 H 4.645029 3.482835 4.929888 3.325336 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383798 6.348810 0.000000 9 N 9.029059 11.076992 7.618973 0.000000 10 C 1.321310 1.358097 5.657630 9.762061 0.000000 11 C 2.204519 1.319944 5.597099 11.187953 2.084516 12 C 2.424593 3.593499 3.340503 9.959577 3.461156 13 C 3.273222 4.333055 2.940466 9.943083 4.231073 14 C 4.589383 5.835221 2.469042 10.024014 5.680770 15 C 5.696763 6.822399 3.159804 10.332145 6.695198 16 C 4.677193 6.377210 1.303263 8.881318 5.934394 17 C 5.943374 7.970642 2.304699 7.761208 7.263685 18 C 5.150903 7.275404 1.375945 6.857772 6.449159 19 C 8.095769 10.207870 6.473313 1.162879 8.917696 20 C 5.511300 7.742253 2.454619 5.390908 6.720152 21 C 6.393222 8.655093 3.724015 4.831616 7.565425 22 C 7.106666 9.356592 4.867430 3.508647 8.162071 23 C 7.044773 9.230695 5.076137 2.592529 7.992401 24 C 6.250214 8.375564 4.238423 3.511323 7.190612 25 C 5.433305 7.592196 2.857608 4.834383 6.514141 26 C 3.988646 4.244577 4.400541 11.270056 4.569803 27 C 4.324957 4.252574 5.167484 11.428358 4.621474 28 C 5.398146 4.793352 6.522822 12.739967 5.448433 29 C 6.099688 5.293844 7.193015 13.832568 6.152271 30 C 5.866568 5.283122 6.667066 13.710857 6.112867 31 C 4.880971 4.781080 5.333735 12.494645 5.373842 32 H 2.099694 2.149602 6.274266 9.437082 1.081367 33 H 3.231972 2.148492 6.090112 12.139911 3.144864 34 H 3.182509 4.908089 1.902349 8.094358 4.277812 35 H 5.081581 6.101706 3.318344 10.928126 6.122462 36 H 6.804430 8.862815 3.348067 7.720367 8.114243 37 H 6.752551 8.984368 4.064767 5.637615 7.959244 38 H 7.925789 10.163840 5.828667 3.486415 8.952589 39 H 6.529141 8.519945 4.881247 3.491906 7.336479 40 H 5.057357 7.087949 2.508653 5.651563 6.104448 41 H 4.100123 4.290285 4.914600 10.616399 4.393606 42 H 7.039260 6.003056 8.269763 14.831888 6.964441 43 H 6.670873 5.986922 7.427304 14.625820 6.902144 44 H 3.257205 3.977302 4.061084 10.898562 4.124785 45 H 2.509431 4.196489 2.737832 9.140757 3.748454 46 H 5.573920 6.819361 2.963688 9.587292 6.547150 47 H 6.605469 7.829784 3.475026 10.541234 7.670726 48 H 6.033848 6.809997 4.161064 11.277635 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313947 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805027 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952259 2.506223 1.501652 2.481448 17 C 7.152573 4.730158 4.783380 3.914721 4.694300 18 C 6.595210 4.327884 4.230246 3.663205 4.348724 19 C 10.230312 8.882763 8.860126 8.893531 9.232963 20 C 7.284048 5.294499 5.230216 4.917838 5.467518 21 C 8.259695 6.318184 6.466217 6.131148 6.767436 22 C 9.124366 7.394781 7.527894 7.325642 7.875348 23 C 9.120592 7.595169 7.562611 7.517965 7.907184 24 C 8.244748 6.768525 6.539469 6.571779 6.834382 25 C 7.283682 5.577564 5.289789 5.211593 5.526856 26 C 3.187781 2.501881 1.520215 2.534914 3.003669 27 C 3.530550 3.554585 2.528351 3.632796 3.691467 28 C 4.168900 4.687580 3.803897 4.786315 4.704176 29 C 4.503651 5.044317 4.345678 5.136569 5.145628 30 C 4.233940 4.364590 3.844057 4.426538 4.674100 31 C 3.585355 3.091977 2.557174 3.118694 3.630326 32 H 3.128483 4.447562 5.156849 6.582592 7.538692 33 H 1.080761 2.852962 3.508397 4.808386 5.814936 34 H 4.295585 2.645907 1.921543 2.493253 3.074593 35 H 4.885650 2.750795 2.170792 1.093455 2.159325 36 H 8.073346 5.684223 5.842372 4.953421 5.699919 37 H 8.504910 6.461468 6.755473 6.299472 7.055880 38 H 9.958002 8.250098 8.488250 8.260480 8.862091 39 H 8.495996 7.238730 6.887863 7.048134 7.168484 40 H 6.745921 5.109817 4.582086 4.582228 4.738112 41 H 3.809753 3.794614 2.720035 3.876126 3.841093 42 H 5.328238 6.089082 5.429933 6.190919 6.118172 43 H 4.911580 5.047596 4.693958 5.099723 5.387771 44 H 2.743727 1.090947 2.192590 2.822938 4.235050 45 H 3.313024 1.091353 2.182444 2.746392 4.181839 46 H 5.960950 4.205223 2.766984 2.164609 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720223 10.217202 6.712438 27 C 4.871201 7.219546 6.525794 10.442676 7.322248 28 C 6.131966 8.520191 7.885137 11.776856 8.707320 29 C 6.577224 8.976025 8.528786 12.829390 9.503759 30 C 5.863393 8.196858 7.934523 12.654991 9.048682 31 C 4.511671 6.824617 6.573915 11.416457 7.715001 32 H 6.717544 7.858954 6.955230 8.688513 7.011006 33 H 5.681830 7.573866 7.147670 11.152969 7.986317 34 H 2.438422 4.158145 3.134368 7.031788 3.726185 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118909 6.249188 9.674089 6.856977 42 H 7.645509 10.047786 9.609154 13.845683 10.576904 43 H 6.507029 8.756781 8.636389 13.551734 9.826343 44 H 3.372603 5.092183 4.961945 9.806324 6.069314 45 H 2.548816 3.861790 3.477728 8.049282 4.410261 46 H 2.756493 4.803651 4.175088 8.525126 5.056953 47 H 2.704896 4.535584 4.423419 9.433457 5.598575 48 H 3.435119 5.728401 5.400114 10.195731 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007539 8.961578 7.862374 6.660559 27 C 8.639127 9.535583 9.288869 8.078748 7.007694 28 C 10.025490 10.920458 10.649296 9.419000 8.374429 29 C 10.786256 11.782318 11.638439 10.462434 9.334674 30 C 10.268263 11.367145 11.386864 10.303466 9.083362 31 C 8.911377 10.036433 10.117918 9.085115 7.830569 32 H 7.761373 8.185110 7.909252 7.165166 6.686147 33 H 8.994872 9.944493 9.993452 9.095089 8.052669 34 H 5.046309 5.933753 5.780066 4.672031 3.486329 35 H 6.797126 8.063769 8.385359 7.525354 6.151710 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190142 8.970350 8.591792 7.330643 6.363149 42 H 11.865144 12.848920 12.675954 11.480413 10.375949 43 H 10.999972 12.151715 12.254727 11.216858 9.963315 44 H 7.014834 8.169441 8.490482 7.730037 6.501695 45 H 5.329022 6.429454 6.741464 6.042625 4.859326 46 H 6.421433 7.399890 7.262380 6.094710 4.867639 47 H 6.813360 7.961426 8.092916 7.109050 5.797981 48 H 7.821820 8.914317 8.894382 7.769388 6.492922 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541935 5.454306 6.250344 7.045546 7.114183 33 H 3.003856 3.439680 3.809130 3.825683 3.427347 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759085 4.045833 5.007392 5.058870 4.098645 36 H 7.272079 8.294959 9.591129 10.017106 9.193432 37 H 8.274160 9.081168 10.453926 11.100050 10.457228 38 H 9.982896 10.554102 11.939669 12.772528 12.313095 39 H 8.090885 8.121504 9.406841 10.543294 10.526773 40 H 5.850893 6.085935 7.431124 8.438512 8.276093 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726528 3.959721 4.887279 4.937911 4.012275 45 H 3.452594 4.467019 5.684715 6.104645 5.407504 46 H 3.330278 3.687992 4.792462 5.498562 5.264547 47 H 4.011964 4.752239 5.686138 6.010541 5.442429 48 H 2.666319 3.208605 3.972330 4.292071 3.896370 31 32 33 34 35 31 C 0.000000 32 H 6.413230 0.000000 33 H 2.985641 4.160225 0.000000 34 H 4.430154 4.904145 4.871757 0.000000 35 H 2.818477 7.099682 4.746431 3.496034 0.000000 36 H 7.823067 8.658673 8.503201 5.196761 5.216680 37 H 9.077260 8.223362 9.177906 5.574804 6.812899 38 H 10.968041 8.931055 10.784749 6.955771 8.937265 39 H 9.386364 7.220429 9.367242 4.969296 8.062795 40 H 7.080904 6.347621 7.469318 2.716933 5.603336 41 H 3.370826 5.078905 4.003726 3.170885 4.529641 42 H 3.392104 7.810225 4.588061 6.932725 6.068788 43 H 2.137154 7.923279 3.976944 6.554193 4.568838 44 H 2.783444 5.160957 2.709677 3.634154 2.581681 45 H 4.090471 4.596333 3.803752 2.544772 3.047861 46 H 4.263415 7.280263 6.127749 2.638605 3.063296 47 H 4.439473 8.510894 6.752210 3.891696 2.521596 48 H 3.086873 7.768245 5.615347 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743700 10.009851 7.271403 5.399491 42 H 11.085382 12.184610 13.843439 11.519454 9.460388 43 H 9.704466 11.105260 13.066677 11.492366 9.196633 44 H 5.979366 7.016383 8.971316 8.255885 6.075099 45 H 4.761628 5.419000 7.242094 6.629235 4.570240 46 H 5.819868 6.867589 8.431893 6.314245 3.971999 47 H 5.435427 7.015252 8.902936 7.514364 5.115270 48 H 6.733474 8.114482 9.912037 8.024176 5.638485 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446830 5.933760 4.492461 0.000000 45 H 4.541889 7.159916 6.058750 1.774487 0.000000 46 H 3.526080 6.463849 6.099972 4.760917 4.392315 47 H 4.919926 6.935397 6.024054 4.927450 4.838890 48 H 3.562831 5.198339 4.597859 4.426218 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3698207200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3154437883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2389 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2920 2758. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000216 -0.000003243 -0.000002207 2 9 -0.000000396 -0.000001495 -0.000000938 3 9 0.000002515 0.000003093 0.000001534 4 8 0.000000662 0.000000850 0.000000454 5 7 -0.000001997 0.000000796 0.000000860 6 7 -0.000002416 0.000001449 0.000001731 7 7 -0.000002993 0.000002320 0.000002161 8 7 0.000000462 -0.000001042 -0.000000796 9 7 -0.000000213 0.000001615 0.000001282 10 6 -0.000002816 0.000002334 0.000002481 11 6 -0.000002441 0.000001469 0.000001673 12 6 -0.000001517 -0.000000354 0.000000097 13 6 0.000000270 -0.000000102 -0.000000142 14 6 0.000000883 -0.000001318 -0.000001120 15 6 0.000002533 -0.000001043 -0.000001377 16 6 0.000000239 -0.000001664 -0.000001354 17 6 -0.000000513 -0.000002815 -0.000001869 18 6 -0.000000156 -0.000001636 -0.000001020 19 6 -0.000000540 0.000001279 0.000000569 20 6 -0.000000170 -0.000000910 -0.000000607 21 6 -0.000000976 -0.000001422 -0.000000694 22 6 -0.000000893 -0.000000827 -0.000000334 23 6 -0.000000125 0.000000366 0.000000452 24 6 0.000000611 0.000000915 0.000000686 25 6 0.000000667 0.000000243 0.000000042 26 6 0.000000642 0.000000403 0.000000056 27 6 0.000001416 0.000001540 0.000000707 28 6 0.000001773 0.000001966 0.000000878 29 6 0.000001446 0.000001234 0.000000523 30 6 0.000000744 0.000000029 -0.000000113 31 6 0.000000477 -0.000000434 -0.000000478 32 1 -0.000003148 0.000003138 0.000003005 33 1 -0.000002178 0.000000893 0.000001295 34 1 0.000000559 0.000000486 0.000000226 35 1 0.000000475 -0.000002016 -0.000001530 36 1 -0.000000930 -0.000003516 -0.000002243 37 1 -0.000001672 -0.000002300 -0.000001205 38 1 -0.000001707 -0.000001124 -0.000000418 39 1 0.000001208 0.000001857 0.000000963 40 1 0.000001293 0.000000653 0.000000104 41 1 0.000001695 0.000002119 0.000001064 42 1 0.000001780 0.000001576 0.000000677 43 1 0.000000461 -0.000000572 -0.000000501 44 1 -0.000001906 -0.000001067 -0.000000200 45 1 -0.000001772 -0.000000683 -0.000000036 46 1 0.000002967 -0.000000330 -0.000000962 47 1 0.000002995 -0.000001897 -0.000002087 48 1 0.000002918 -0.000000811 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001491 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 0.000000040 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= -4.09D-12 DEPred=-1.76D-11 R= 2.32D-01 Trust test= 2.32D-01 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.73099035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018564D-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 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24103 0.00000 0.00000 0.00000 0.00000 1.24103 D6 -0.87300 -0.00000 0.00000 0.00000 0.00000 -0.87300 D7 -2.97822 0.00000 0.00000 0.00000 0.00000 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 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3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-4.366353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974791 6.693971 2 9 0 -2.038124 10.787591 2.824722 3 9 0 2.440937 9.512464 0.035161 4 8 0 1.047967 8.396765 4.481097 5 7 0 1.087953 11.138983 5.108305 6 7 0 2.083374 10.848629 5.971061 7 7 0 2.747613 12.428224 4.491592 8 7 0 -0.526357 7.362087 6.472250 9 7 0 3.815193 4.285625 11.925237 10 6 0 3.051669 11.648964 5.561514 11 6 0 1.503444 12.072350 4.231494 12 6 0 -0.148071 10.400034 5.135559 13 6 0 -0.088705 9.166190 4.191894 14 6 0 -1.387573 8.313194 4.362779 15 6 0 -1.368405 7.090120 3.438880 16 6 0 -1.515884 7.867164 5.790908 17 6 0 -2.201041 7.295007 8.054202 18 6 0 -0.886086 7.039120 7.760471 19 6 0 3.019298 4.756730 11.220325 20 6 0 0.115066 6.461039 8.663562 21 6 0 -0.087290 6.431103 10.051186 22 6 0 0.859970 5.870668 10.893297 23 6 0 2.038727 5.334194 10.354925 24 6 0 2.256676 5.368015 8.970776 25 6 0 1.300305 5.927615 8.137037 26 6 0 0.048404 9.649376 2.757047 27 6 0 1.189586 9.340262 2.017445 28 6 0 1.330592 9.824673 0.724672 29 6 0 0.366466 10.621254 0.122432 30 6 0 -0.777358 10.936651 0.850038 31 6 0 -0.915588 10.450054 2.140773 32 1 0 4.011475 11.675322 6.058940 33 1 0 0.873582 12.455473 3.441220 34 1 0 0.878919 7.970451 5.343518 35 1 0 -2.246652 8.942987 4.115822 36 1 0 -2.738721 7.101017 8.971619 37 1 0 -0.983936 6.867195 10.480747 38 1 0 0.701004 5.852533 11.966629 39 1 0 3.171273 4.953751 8.558876 40 1 0 1.460936 5.950274 7.064520 41 1 0 1.965237 8.729722 2.462903 42 1 0 0.512646 10.983707 -0.889364 43 1 0 -1.563615 11.555353 0.430275 44 1 0 -0.969556 11.061132 4.855781 45 1 0 -0.295161 10.072929 6.166295 46 1 0 -0.483395 6.483233 3.642198 47 1 0 -2.259517 6.476106 3.593539 48 1 0 -1.340548 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629172 4.240705 4.790772 0.000000 5 N 5.404241 3.887233 5.496628 2.813316 0.000000 6 N 5.880685 5.185549 6.094924 3.050196 1.348895 7 N 7.594314 5.326670 5.334368 4.375107 2.190194 8 N 2.554237 5.227234 7.407096 2.741122 4.327966 9 N 9.347171 12.623638 13.060717 8.942832 10.043750 10 C 7.166404 5.842772 5.956358 3.969750 2.078860 11 C 6.565025 4.021482 5.004111 3.712100 1.346330 12 C 4.052362 3.010393 5.788333 2.423203 1.440328 13 C 4.016551 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830028 15 C 3.745344 3.807493 5.653684 2.938093 5.021351 16 C 1.737269 4.195221 7.175797 2.927356 4.236828 17 C 1.715935 6.290639 9.527334 4.953484 5.854225 18 C 2.542637 6.303954 8.767379 4.042036 5.266849 19 C 8.187102 11.508038 12.167966 7.909058 9.045443 20 C 3.981205 7.579401 9.442996 4.702164 5.955629 21 C 4.702655 8.660631 10.779957 6.014860 6.926573 22 C 6.077075 9.883166 11.561196 6.894405 7.827723 23 C 6.762003 10.152054 11.140792 6.697971 7.882041 24 C 6.290518 9.251544 9.851681 5.549011 7.041922 25 C 4.973161 7.936318 8.932669 4.418854 6.031307 26 C 5.250955 2.377753 3.626516 2.353829 2.971196 27 C 6.422948 3.628301 2.350528 2.641936 3.577589 28 C 7.600969 4.084809 1.343788 4.028589 4.582851 29 C 7.841916 3.621063 2.353818 4.940724 5.064338 30 C 6.917146 2.347579 3.612445 4.792433 4.653295 31 C 5.584532 1.357130 4.071725 3.680850 3.646237 32 H 7.950037 6.917071 6.590178 4.692643 3.120632 33 H 6.755089 3.411734 4.766460 4.193431 2.135011 34 H 4.103584 4.773861 5.744246 0.976776 3.184120 35 H 2.854103 2.261191 6.240961 3.359508 4.114245 36 H 2.453039 7.201805 10.606800 6.015210 6.773020 37 H 4.428904 8.665768 11.306524 6.516442 7.169661 38 H 6.780367 10.743932 12.600889 7.913703 8.667923 39 H 7.116240 9.698042 9.693759 5.743784 7.382666 40 H 4.909278 7.322495 7.941126 3.581890 5.557751 41 H 6.564037 4.515820 2.594784 2.241730 3.684063 42 H 8.880976 4.509914 2.595691 5.985038 6.027198 43 H 7.355697 2.558905 4.512865 5.762481 5.393342 44 H 4.124472 2.311246 6.104770 3.362981 2.074409 45 H 3.460581 3.835984 6.737296 2.730093 2.041769 46 H 4.225124 4.648973 5.544247 2.590449 5.127828 47 H 3.521543 4.385087 6.631424 3.926340 5.936539 48 H 4.645031 3.482842 4.929887 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383818 6.348829 0.000000 9 N 9.029088 11.077036 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762106 0.000000 11 C 2.204519 1.319944 5.597112 11.187982 2.084516 12 C 2.424593 3.593499 3.340504 9.959578 3.461156 13 C 3.273220 4.333058 2.940468 9.943085 4.231073 14 C 4.589387 5.835222 2.469042 10.024014 5.680774 15 C 5.696763 6.822401 3.159802 10.332141 6.695199 16 C 4.677205 6.377217 1.303263 8.881317 5.934406 17 C 5.943393 7.970652 2.304699 7.761208 7.263704 18 C 5.150926 7.275423 1.375945 6.857771 6.449185 19 C 8.095799 10.207913 6.473312 1.162879 8.917740 20 C 5.511328 7.742282 2.454619 5.390908 6.720186 21 C 6.393257 8.655127 3.724016 4.831616 7.565468 22 C 7.106702 9.356632 4.867431 3.508647 8.162117 23 C 7.044803 9.230734 5.076137 2.592529 7.992444 24 C 6.250235 8.375599 4.238422 3.511322 7.190647 25 C 5.433325 7.592225 2.857607 4.834383 6.514171 26 C 3.988634 4.244570 4.400543 11.270059 4.569791 27 C 4.324941 4.252571 5.167488 11.428365 4.621459 28 C 5.398126 4.793341 6.522825 12.739975 5.448411 29 C 6.099667 5.293823 7.193017 13.832575 6.152245 30 C 5.866550 5.283098 6.667067 13.710861 6.112842 31 C 4.880957 4.781061 5.333736 12.494647 5.373823 32 H 2.099694 2.149602 6.274292 9.437139 1.081367 33 H 3.231972 2.148492 6.090120 12.139936 3.144864 34 H 3.182519 4.908109 1.902352 8.094360 4.277829 35 H 5.081585 6.101701 3.318344 10.928126 6.122462 36 H 6.804450 8.862823 3.348067 7.720367 8.114262 37 H 6.752590 8.984402 4.064769 5.637614 7.959289 38 H 7.925828 10.163882 5.828668 3.486415 8.952639 39 H 6.529157 8.519978 4.881246 3.491906 7.336509 40 H 5.057367 7.087971 2.508651 5.651562 6.104468 41 H 4.100110 4.290292 4.914604 10.616408 4.393598 42 H 7.039238 6.003032 8.269766 14.831895 6.964411 43 H 6.670855 5.986893 7.427304 14.625822 6.902117 44 H 3.257206 3.977300 4.061076 10.898557 4.124785 45 H 2.509433 4.196489 2.737832 9.140750 3.748455 46 H 5.573920 6.819370 2.963684 9.587287 6.547154 47 H 6.605473 7.829786 3.475023 10.541229 7.670729 48 H 6.033843 6.809994 4.161062 11.277630 6.882413 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805030 3.914520 2.552396 1.532928 0.000000 16 C 5.406635 2.952257 2.506223 1.501652 2.481448 17 C 7.152574 4.730154 4.783379 3.914721 4.694301 18 C 6.595221 4.327883 4.230247 3.663204 4.348722 19 C 10.230341 8.882764 8.860128 8.893531 9.232959 20 C 7.284066 5.294499 5.230217 4.917838 5.467516 21 C 8.259717 6.318188 6.466221 6.131148 6.767433 22 C 9.124392 7.394785 7.527898 7.325643 7.875344 23 C 9.120618 7.595170 7.562613 7.517964 7.907181 24 C 8.244771 6.768523 6.539469 6.571778 6.834378 25 C 7.283701 5.577561 5.289789 5.211592 5.526853 26 C 3.187780 2.501881 1.520215 2.534914 3.003671 27 C 3.530556 3.554586 2.528351 3.632796 3.691468 28 C 4.168901 4.687580 3.803897 4.786315 4.704178 29 C 4.503642 5.044317 4.345678 5.136569 5.145631 30 C 4.233924 4.364590 3.844057 4.426538 4.674103 31 C 3.585342 3.091977 2.557174 3.118693 3.630328 32 H 3.128483 4.447563 5.156848 6.582596 7.538693 33 H 1.080761 2.852962 3.508403 4.808385 5.814940 34 H 4.295603 2.645908 1.921543 2.493252 3.074588 35 H 4.885644 2.750798 2.170792 1.093454 2.159325 36 H 8.073345 5.684218 5.842371 4.953421 5.699920 37 H 8.504932 6.461475 6.755479 6.299474 7.055877 38 H 9.958029 8.250104 8.488255 8.260481 8.862087 39 H 8.496019 7.238725 6.887861 7.048132 7.168480 40 H 6.745936 5.109810 4.582083 4.582226 4.738109 41 H 3.809768 3.794615 2.720035 3.876127 3.841093 42 H 5.328228 6.089081 5.429933 6.190919 6.118175 43 H 4.911558 5.047596 4.693957 5.099723 5.387775 44 H 2.743724 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182444 2.746398 4.181841 46 H 5.960959 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228034 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452699 2.423958 25 C 4.146937 3.759792 2.481440 3.719217 1.402341 26 C 3.850661 6.217951 5.720224 10.217205 6.712440 27 C 4.871202 7.219547 6.525797 10.442683 7.322253 28 C 6.131966 8.520191 7.885140 11.776864 8.707325 29 C 6.577224 8.976024 8.528788 12.829396 9.503762 30 C 5.863392 8.196855 7.934523 12.654994 9.048683 31 C 4.511669 6.824614 6.573914 11.416459 7.715002 32 H 6.717559 7.858981 6.955262 8.688569 7.011048 33 H 5.681827 7.573858 7.147674 11.152992 7.986328 34 H 2.438423 4.158147 3.134371 7.031791 3.726189 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748179 2.727459 4.585512 2.162159 38 H 6.863881 5.080323 4.649581 2.670626 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596059 2.151553 41 H 4.892630 7.118912 6.249193 9.674097 6.856984 42 H 7.645508 10.047785 9.609155 13.845689 10.576908 43 H 6.507027 8.756776 8.636387 13.551736 9.826343 44 H 3.372591 5.092166 4.961933 9.806318 6.069305 45 H 2.548819 3.861790 3.477727 8.049275 4.410258 46 H 2.756493 4.803651 4.175086 8.525120 5.056949 47 H 2.704896 4.535586 4.423418 9.433452 5.598572 48 H 3.435119 5.728402 5.400113 10.195726 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007544 8.961581 7.862375 6.660560 27 C 8.639133 9.535590 9.288875 8.078752 7.007698 28 C 10.025497 10.920466 10.649302 9.419006 8.374433 29 C 10.786261 11.782323 11.638444 10.462438 9.334677 30 C 10.268266 11.367149 11.386867 10.303468 9.083362 31 C 8.911379 10.036436 10.117920 9.085115 7.830569 32 H 7.761426 8.185169 7.909306 7.165209 6.686184 33 H 8.994886 9.944511 9.993473 9.095109 8.052684 34 H 5.046315 5.933758 5.780070 4.672032 3.486329 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287464 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146169 1.084716 41 H 8.190151 8.970360 8.591800 7.330650 6.363155 42 H 11.865149 12.848926 12.675960 11.480418 10.375952 43 H 10.999973 12.151717 12.254729 11.216859 9.963315 44 H 7.014828 8.169436 8.490476 7.730029 6.501685 45 H 5.329023 6.429453 6.741459 6.042615 4.859317 46 H 6.421428 7.399885 7.262375 6.094706 4.867635 47 H 6.813355 7.961421 8.092912 7.109047 5.797978 48 H 7.821818 8.914314 8.894378 7.769384 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541920 5.454286 6.250316 7.045514 7.114155 33 H 3.003863 3.439700 3.809147 3.825687 3.427338 34 H 3.193490 3.610493 4.997589 5.877849 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272078 8.294960 9.591129 10.017104 9.193428 37 H 8.274165 9.081176 10.453933 11.100056 10.457232 38 H 9.982901 10.554110 11.939677 12.772534 12.313099 39 H 8.090886 8.121508 9.406846 10.543298 10.526773 40 H 5.850891 6.085936 7.431126 8.438513 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887287 4.937919 4.012282 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330281 3.687995 4.792466 5.498567 5.264552 47 H 4.011965 4.752239 5.686139 6.010543 5.442431 48 H 2.666319 3.208604 3.972331 4.292074 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413210 0.000000 33 H 2.985632 4.160224 0.000000 34 H 4.430154 4.904162 4.871775 0.000000 35 H 2.818475 7.099683 4.746420 3.496034 0.000000 36 H 7.823063 8.658701 8.503190 5.196763 5.216680 37 H 9.077264 8.223417 9.177918 5.574811 6.812902 38 H 10.968045 8.931119 10.784767 6.955777 8.937267 39 H 9.386364 7.220466 9.367263 4.969295 8.062793 40 H 7.080902 6.347646 7.469331 2.716929 5.603334 41 H 3.370826 5.078891 4.003753 3.170887 4.529639 42 H 3.392104 7.810189 4.588063 6.932726 6.068785 43 H 2.137154 7.923250 3.976925 6.554194 4.568835 44 H 2.783450 5.160958 2.709672 3.634152 2.581676 45 H 4.090474 4.596335 3.803750 2.544767 3.047872 46 H 4.263419 7.280266 6.127760 2.638599 3.063296 47 H 4.439475 8.510898 6.752210 3.891693 2.521596 48 H 3.086877 7.768237 5.615351 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961625 2.480204 0.000000 41 H 8.194101 8.743710 10.009861 7.271408 5.399494 42 H 11.085380 12.184615 13.843445 11.519458 9.460389 43 H 9.704460 11.105262 13.066680 11.492366 9.196631 44 H 5.979347 7.016379 8.971312 8.255876 6.075088 45 H 4.761627 5.419007 7.242096 6.629222 4.570226 46 H 5.819869 6.867585 8.431888 6.314241 3.971996 47 H 5.435430 7.015248 8.902931 7.514361 5.115269 48 H 6.733475 8.114480 9.912033 8.024172 5.638482 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933768 4.492467 0.000000 45 H 4.541885 7.159916 6.058753 1.774487 0.000000 46 H 3.526082 6.463855 6.099978 4.760914 4.392313 47 H 4.919926 6.935399 6.024057 4.927446 4.838895 48 H 3.562828 5.198342 4.597865 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334365 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695208033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151438712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000012 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1643 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000339 -0.000003234 -0.000002210 2 9 -0.000000383 -0.000001539 -0.000001013 3 9 0.000002497 0.000003085 0.000001549 4 8 0.000000769 0.000000877 0.000000373 5 7 -0.000002267 0.000000658 0.000001247 6 7 -0.000002348 0.000001495 0.000001440 7 7 -0.000002672 0.000002402 0.000002550 8 7 0.000000374 -0.000000984 -0.000000808 9 7 -0.000000336 0.000001693 0.000001160 10 6 -0.000002895 0.000002434 0.000002391 11 6 -0.000002344 0.000001174 0.000001460 12 6 -0.000001386 -0.000000350 0.000000133 13 6 0.000000156 -0.000000084 -0.000000054 14 6 0.000000856 -0.000001225 -0.000001145 15 6 0.000002573 -0.000001089 -0.000001381 16 6 0.000000476 -0.000001775 -0.000001238 17 6 -0.000000557 -0.000002847 -0.000001828 18 6 -0.000000070 -0.000001550 -0.000001230 19 6 0.000000092 0.000000898 0.000001142 20 6 -0.000000165 -0.000000919 -0.000000594 21 6 -0.000001057 -0.000001383 -0.000000747 22 6 -0.000001193 -0.000000661 -0.000000196 23 6 -0.000000302 0.000000466 0.000000262 24 6 0.000000611 0.000000940 0.000000280 25 6 0.000000621 0.000000275 -0.000000025 26 6 0.000000784 0.000000271 0.000000130 27 6 0.000001431 0.000001511 0.000000740 28 6 0.000001847 0.000001929 0.000000947 29 6 0.000001503 0.000001205 0.000000447 30 6 0.000000706 0.000000065 -0.000000201 31 6 0.000000268 -0.000000296 -0.000000223 32 1 -0.000003225 0.000003148 0.000002989 33 1 -0.000002324 0.000000993 0.000001096 34 1 0.000000550 0.000000539 0.000000172 35 1 0.000000439 -0.000001999 -0.000001530 36 1 -0.000000929 -0.000003533 -0.000002236 37 1 -0.000001658 -0.000002294 -0.000001192 38 1 -0.000001677 -0.000001138 -0.000000311 39 1 0.000001280 0.000001807 0.000000979 40 1 0.000001276 0.000000638 0.000000156 41 1 0.000001694 0.000002122 0.000001075 42 1 0.000001782 0.000001585 0.000000647 43 1 0.000000425 -0.000000553 -0.000000512 44 1 -0.000001879 -0.000001000 -0.000000277 45 1 -0.000001835 -0.000000763 -0.000000058 46 1 0.000002935 -0.000000313 -0.000000974 47 1 0.000002981 -0.000001888 -0.000002073 48 1 0.000002917 -0.000000797 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000050 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= -2.59D-11 DEPred=-4.37D-12 R= 5.94D+00 Trust test= 5.94D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.05110602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.007295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974788 6.693970 2 9 0 -2.038128 10.787589 2.824716 3 9 0 2.440940 9.512461 0.035166 4 8 0 1.047964 8.396770 4.481098 5 7 0 1.087949 11.138983 5.108310 6 7 0 2.083362 10.848629 5.971077 7 7 0 2.747620 12.428214 4.491605 8 7 0 -0.526358 7.362089 6.472249 9 7 0 3.815200 4.285628 11.925230 10 6 0 3.051663 11.648960 5.561535 11 6 0 1.503452 12.072342 4.231497 12 6 0 -0.148077 10.400037 5.135557 13 6 0 -0.088709 9.166192 4.191894 14 6 0 -1.387576 8.313196 4.362779 15 6 0 -1.368407 7.090122 3.438879 16 6 0 -1.515886 7.867164 5.790907 17 6 0 -2.201041 7.295005 8.054202 18 6 0 -0.886085 7.039120 7.760469 19 6 0 3.019305 4.756732 11.220319 20 6 0 0.115068 6.461041 8.663559 21 6 0 -0.087282 6.431112 10.051185 22 6 0 0.859979 5.870678 10.893294 23 6 0 2.038732 5.334197 10.354920 24 6 0 2.256675 5.368011 8.970770 25 6 0 1.300302 5.927611 8.137032 26 6 0 0.048402 9.649377 2.757046 27 6 0 1.189586 9.340262 2.017447 28 6 0 1.330594 9.824671 0.724674 29 6 0 0.366469 10.621250 0.122430 30 6 0 -0.777357 10.936648 0.850034 31 6 0 -0.915590 10.450054 2.140770 32 1 0 4.011464 11.675317 6.058970 33 1 0 0.873599 12.455463 3.441214 34 1 0 0.878915 7.970455 5.343519 35 1 0 -2.246655 8.942988 4.115823 36 1 0 -2.738719 7.101012 8.971619 37 1 0 -0.983925 6.867210 10.480747 38 1 0 0.701017 5.852549 11.966628 39 1 0 3.171269 4.953741 8.558868 40 1 0 1.460929 5.950263 7.064514 41 1 0 1.965236 8.729724 2.462908 42 1 0 0.512649 10.983701 -0.889366 43 1 0 -1.563614 11.555348 0.430268 44 1 0 -0.969558 11.061138 4.855774 45 1 0 -0.295174 10.072934 6.166293 46 1 0 -0.483397 6.483235 3.642196 47 1 0 -2.259519 6.476108 3.593537 48 1 0 -1.340552 7.402896 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790769 0.000000 5 N 5.404239 3.887240 5.496631 2.813312 0.000000 6 N 5.880676 5.185556 6.094937 3.050197 1.348895 7 N 7.594313 5.326683 5.334371 4.375098 2.190194 8 N 2.554237 5.227236 7.407091 2.741119 4.327961 9 N 9.347171 12.623640 13.060705 8.942828 10.043742 10 C 7.166396 5.842782 5.956371 3.969747 2.078860 11 C 6.565027 4.021494 5.004106 3.712089 1.346330 12 C 4.052363 3.010394 5.788333 2.423203 1.440328 13 C 4.016551 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901187 2.439844 3.830028 15 C 3.745344 3.807491 5.653682 2.938095 5.021351 16 C 1.737269 4.195224 7.175795 2.927355 4.236826 17 C 1.715935 6.290644 9.527331 4.953482 5.854220 18 C 2.542637 6.303958 8.767373 4.042033 5.266843 19 C 8.187103 11.508041 12.167954 7.909055 9.045435 20 C 3.981205 7.579403 9.442988 4.702161 5.955622 21 C 4.702655 8.660632 10.779947 6.014853 6.926559 22 C 6.077075 9.883167 11.561184 6.894399 7.827710 23 C 6.762003 10.152056 11.140781 6.697967 7.882033 24 C 6.290518 9.251548 9.851672 5.549010 7.041920 25 C 4.973161 7.936322 8.932662 4.418854 6.031306 26 C 5.250956 2.377754 3.626516 2.353827 2.971199 27 C 6.422947 3.628301 2.350528 2.641933 3.577591 28 C 7.600970 4.084810 1.343788 4.028586 4.582855 29 C 7.841919 3.621063 2.353818 4.940722 5.064344 30 C 6.917150 2.347579 3.612445 4.792432 4.653302 31 C 5.584536 1.357130 4.071725 3.680849 3.646243 32 H 7.950026 6.917081 6.590198 4.692641 3.120632 33 H 6.755098 3.411748 4.766444 4.193418 2.135012 34 H 4.103582 4.773862 5.744243 0.976776 3.184115 35 H 2.854104 2.261193 6.240963 3.359509 4.114245 36 H 2.453039 7.201811 10.606797 6.015208 6.773016 37 H 4.428905 8.665767 11.306512 6.516434 7.169643 38 H 6.780368 10.743932 12.600876 7.913696 8.667907 39 H 7.116239 9.698046 9.693751 5.743786 7.382668 40 H 4.909277 7.322500 7.941122 3.581895 5.557756 41 H 6.564035 4.515821 2.594784 2.241727 3.684062 42 H 8.880979 4.509914 2.595691 5.985036 6.027205 43 H 7.355702 2.558905 4.512865 5.762480 5.393350 44 H 4.124482 2.311247 6.104765 3.362980 2.074409 45 H 3.460577 3.835982 6.737297 2.730096 2.041768 46 H 4.225123 4.648970 5.544243 2.590451 5.127826 47 H 3.521542 4.385085 6.631423 3.926341 5.936538 48 H 4.645031 3.482837 4.929887 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383808 6.348819 0.000000 9 N 9.029075 11.077013 7.618972 0.000000 10 C 1.321310 1.358097 5.657640 9.762083 0.000000 11 C 2.204519 1.319944 5.597105 11.187968 2.084516 12 C 2.424593 3.593499 3.340505 9.959580 3.461156 13 C 3.273222 4.333056 2.940467 9.943083 4.231074 14 C 4.589385 5.835222 2.469042 10.024014 5.680772 15 C 5.696764 6.822400 3.159802 10.332141 6.695199 16 C 4.677198 6.377213 1.303263 8.881318 5.934399 17 C 5.943380 7.970644 2.304699 7.761209 7.263691 18 C 5.150912 7.275412 1.375945 6.857772 6.449170 19 C 8.095785 10.207891 6.473313 1.162879 8.917717 20 C 5.511313 7.742266 2.454619 5.390909 6.720167 21 C 6.393234 8.655104 3.724015 4.831616 7.565439 22 C 7.106679 9.356606 4.867430 3.508648 8.162088 23 C 7.044788 9.230713 5.076137 2.592529 7.992422 24 C 6.250230 8.375584 4.238423 3.511323 7.190634 25 C 5.433320 7.592214 2.857607 4.834383 6.514161 26 C 3.988641 4.244573 4.400541 11.270056 4.569798 27 C 4.324950 4.252572 5.167484 11.428357 4.621468 28 C 5.398138 4.793346 6.522821 12.739966 5.448424 29 C 6.099680 5.293835 7.193015 13.832568 6.152260 30 C 5.866561 5.283112 6.667066 13.710857 6.112857 31 C 4.880965 4.781072 5.333735 12.494645 5.373834 32 H 2.099694 2.149602 6.274278 9.437109 1.081367 33 H 3.231972 2.148492 6.090116 12.139923 3.144864 34 H 3.182516 4.908099 1.902349 8.094358 4.277822 35 H 5.081583 6.101705 3.318344 10.928126 6.122462 36 H 6.804436 8.862816 3.348067 7.720367 8.114248 37 H 6.752560 8.984376 4.064767 5.637615 7.959256 38 H 7.925801 10.163853 5.828667 3.486416 8.952605 39 H 6.529159 8.519968 4.881246 3.491907 7.336502 40 H 5.057373 7.087967 2.508653 5.651563 6.104467 41 H 4.100118 4.290287 4.914599 10.616397 4.393603 42 H 7.039251 6.003046 8.269763 14.831887 6.964429 43 H 6.670866 5.986910 7.427305 14.625820 6.902133 44 H 3.257205 3.977302 4.061082 10.898563 4.124785 45 H 2.509431 4.196489 2.737834 9.140757 3.748454 46 H 5.573922 6.819365 2.963685 9.587286 6.547153 47 H 6.605472 7.829785 3.475024 10.541229 7.670728 48 H 6.033847 6.809996 4.161062 11.277630 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313948 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805027 3.914520 2.552396 1.532928 0.000000 16 C 5.406633 2.952258 2.506222 1.501652 2.481448 17 C 7.152572 4.730155 4.783378 3.914721 4.694301 18 C 6.595214 4.327884 4.230245 3.663204 4.348722 19 C 10.230326 8.882765 8.860127 8.893531 9.232959 20 C 7.284057 5.294500 5.230216 4.917838 5.467516 21 C 8.259702 6.318185 6.466217 6.131147 6.767434 22 C 9.124376 7.394782 7.527894 7.325642 7.875345 23 C 9.120605 7.595171 7.562611 7.517964 7.907181 24 C 8.244762 6.768529 6.539470 6.571778 6.834377 25 C 7.283694 5.577567 5.289790 5.211593 5.526852 26 C 3.187779 2.501881 1.520215 2.534914 3.003670 27 C 3.530551 3.554585 2.528351 3.632796 3.691467 28 C 4.168899 4.687580 3.803897 4.786315 4.704176 29 C 4.503646 5.044317 4.345677 5.136569 5.145628 30 C 4.233933 4.364591 3.844057 4.426538 4.674101 31 C 3.585349 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156850 6.582595 7.538694 33 H 1.080761 2.852962 3.508398 4.808385 5.814936 34 H 4.295593 2.645909 1.921543 2.493252 3.074590 35 H 4.885647 2.750797 2.170792 1.093454 2.159325 36 H 8.073344 5.684220 5.842370 4.953421 5.699920 37 H 8.504914 6.461467 6.755472 6.299472 7.055879 38 H 9.958010 8.250099 8.488250 8.260480 8.862088 39 H 8.496013 7.238733 6.887864 7.048133 7.168478 40 H 6.745935 5.109820 4.582087 4.582227 4.738107 41 H 3.809757 3.794614 2.720035 3.876126 3.841093 42 H 5.328233 6.089082 5.429933 6.190918 6.118172 43 H 4.911570 5.047597 4.693958 5.099723 5.387772 44 H 2.743727 1.090947 2.192590 2.822936 4.235049 45 H 3.313024 1.091353 2.182444 2.746395 4.181840 46 H 5.960953 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217202 6.712438 27 C 4.871201 7.219545 6.525793 10.442675 7.322247 28 C 6.131965 8.520190 7.885137 11.776855 8.707319 29 C 6.577224 8.976024 8.528786 12.829390 9.503758 30 C 5.863393 8.196857 7.934523 12.654991 9.048682 31 C 4.511670 6.824616 6.573915 11.416458 7.715002 32 H 6.717550 7.858963 6.955243 8.688539 7.011024 33 H 5.681829 7.573862 7.147672 11.152980 7.986322 34 H 2.438421 4.158144 3.134367 7.031789 3.726185 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118908 6.249186 9.674087 6.856976 42 H 7.645508 10.047785 9.609153 13.845682 10.576904 43 H 6.507029 8.756780 8.636389 13.551735 9.826343 44 H 3.372598 5.092176 4.961940 9.806324 6.069311 45 H 2.548818 3.861789 3.477729 8.049282 4.410261 46 H 2.756492 4.803651 4.175086 8.525120 5.056949 47 H 2.704896 4.535586 4.423418 9.433453 5.598572 48 H 3.435119 5.728402 5.400113 10.195726 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007538 8.961578 7.862374 6.660559 27 C 8.639125 9.535581 9.288868 8.078747 7.007694 28 C 10.025489 10.920457 10.649294 9.418999 8.374429 29 C 10.786256 11.782317 11.638438 10.462433 9.334674 30 C 10.268263 11.367145 11.386864 10.303466 9.083362 31 C 8.911377 10.036434 10.117918 9.085115 7.830570 32 H 7.761391 8.185132 7.909277 7.165192 6.686170 33 H 8.994877 9.944499 9.993463 9.095101 8.052679 34 H 5.046308 5.933753 5.780067 4.672032 3.486329 35 H 6.797127 8.063770 8.385360 7.525354 6.151710 36 H 2.940127 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190140 8.970348 8.591791 7.330642 6.363149 42 H 11.865143 12.848919 12.675953 11.480412 10.375948 43 H 10.999972 12.151715 12.254727 11.216859 9.963316 44 H 7.014831 8.169439 8.490482 7.730037 6.501694 45 H 5.329021 6.429453 6.741464 6.042625 4.859327 46 H 6.421429 7.399886 7.262375 6.094704 4.867633 47 H 6.813358 7.961424 8.092912 7.109045 5.797976 48 H 7.821818 8.914315 8.894378 7.769383 6.492918 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541930 5.454299 6.250333 7.045534 7.114172 33 H 3.003856 3.439685 3.809134 3.825682 3.427341 34 H 3.193489 3.610491 4.997586 5.877847 5.633201 35 H 2.759085 4.045833 5.007391 5.058870 4.098645 36 H 7.272078 8.294958 9.591127 10.017105 9.193431 37 H 8.274159 9.081166 10.453924 11.100049 10.457228 38 H 9.982895 10.554100 11.939667 12.772527 12.313094 39 H 8.090886 8.121504 9.406841 10.543294 10.526773 40 H 5.850893 6.085935 7.431124 8.438512 8.276093 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937915 4.012279 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330278 3.687992 4.792462 5.498563 5.264548 47 H 4.011964 4.752238 5.686138 6.010541 5.442429 48 H 2.666319 3.208605 3.972330 4.292071 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413222 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430153 4.904155 4.871765 0.000000 35 H 2.818477 7.099683 4.746426 3.496034 0.000000 36 H 7.823066 8.658681 8.503197 5.196760 5.216680 37 H 9.077260 8.223376 9.177907 5.574803 6.812900 38 H 10.968042 8.931075 10.784754 6.955770 8.937266 39 H 9.386365 7.220457 9.367257 4.969297 8.062794 40 H 7.080904 6.347644 7.469329 2.716935 5.603335 41 H 3.370826 5.078900 4.003734 3.170884 4.529640 42 H 3.392104 7.810211 4.588060 6.932724 6.068788 43 H 2.137154 7.923268 3.976935 6.554193 4.568838 44 H 2.783447 5.160957 2.709677 3.634154 2.581679 45 H 4.090473 4.596333 3.803752 2.544771 3.047866 46 H 4.263416 7.280267 6.127751 2.638601 3.063296 47 H 4.439473 8.510897 6.752208 3.891694 2.521596 48 H 3.086874 7.768243 5.615346 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194096 8.743698 10.009849 7.271402 5.399491 42 H 11.085381 12.184609 13.843438 11.519453 9.460387 43 H 9.704465 11.105260 13.066677 11.492366 9.196633 44 H 5.979357 7.016378 8.971313 8.255887 6.075100 45 H 4.761626 5.418999 7.242094 6.629236 4.570242 46 H 5.819868 6.867586 8.431889 6.314238 3.971992 47 H 5.435430 7.015252 8.902934 7.514358 5.115264 48 H 6.733475 8.114481 9.912034 8.024170 5.638480 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446832 5.933764 4.492465 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526079 6.463850 6.099974 4.760916 4.392314 47 H 4.919926 6.935397 6.024055 4.927448 4.838893 48 H 3.562830 5.198339 4.597860 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697319882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153550497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000007 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000361 -0.000003208 -0.000002206 2 9 -0.000000365 -0.000001512 -0.000000935 3 9 0.000002483 0.000003109 0.000001547 4 8 0.000000637 0.000000815 0.000000556 5 7 -0.000001968 0.000000382 0.000001394 6 7 -0.000002598 0.000001647 0.000001340 7 7 -0.000002420 0.000002422 0.000002564 8 7 0.000000227 -0.000000956 -0.000000790 9 7 -0.000000312 0.000001679 0.000001191 10 6 -0.000002906 0.000002374 0.000002319 11 6 -0.000002713 0.000001284 0.000001592 12 6 -0.000001396 -0.000000275 0.000000097 13 6 0.000000269 -0.000000023 -0.000000204 14 6 0.000000874 -0.000001319 -0.000001111 15 6 0.000002547 -0.000001051 -0.000001380 16 6 0.000000590 -0.000001802 -0.000001197 17 6 -0.000000528 -0.000002847 -0.000001815 18 6 -0.000000031 -0.000001578 -0.000001296 19 6 -0.000000170 0.000001049 0.000000904 20 6 -0.000000138 -0.000000930 -0.000000634 21 6 -0.000000991 -0.000001413 -0.000000708 22 6 -0.000001044 -0.000000764 -0.000000230 23 6 -0.000000266 0.000000450 0.000000306 24 6 0.000000600 0.000000951 0.000000442 25 6 0.000000646 0.000000257 0.000000025 26 6 0.000000695 0.000000318 0.000000062 27 6 0.000001408 0.000001567 0.000000667 28 6 0.000001796 0.000001933 0.000000913 29 6 0.000001551 0.000001207 0.000000467 30 6 0.000000746 0.000000081 -0.000000230 31 6 0.000000370 -0.000000466 -0.000000284 32 1 -0.000003198 0.000003140 0.000002968 33 1 -0.000002301 0.000001002 0.000001108 34 1 0.000000600 0.000000501 0.000000202 35 1 0.000000475 -0.000001993 -0.000001529 36 1 -0.000000958 -0.000003524 -0.000002203 37 1 -0.000001693 -0.000002300 -0.000001184 38 1 -0.000001689 -0.000001143 -0.000000379 39 1 0.000001238 0.000001842 0.000000993 40 1 0.000001292 0.000000651 0.000000170 41 1 0.000001662 0.000002143 0.000001041 42 1 0.000001767 0.000001588 0.000000664 43 1 0.000000417 -0.000000540 -0.000000521 44 1 -0.000001892 -0.000001054 -0.000000231 45 1 -0.000001798 -0.000000672 -0.000000103 46 1 0.000002941 -0.000000313 -0.000000974 47 1 0.000002990 -0.000001898 -0.000002089 48 1 0.000002913 -0.000000811 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001493 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 0.000000051 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= 1.64D-11 DEPred=-3.01D-12 R=-5.44D+00 Trust test=-5.44D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.42900756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 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2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.302881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996088 7.974787 6.693969 2 9 0 -2.038124 10.787592 2.824723 3 9 0 2.440934 9.512461 0.035158 4 8 0 1.047965 8.396764 4.481095 5 7 0 1.087955 11.138978 5.108309 6 7 0 2.083373 10.848618 5.971066 7 7 0 2.747621 12.428216 4.491604 8 7 0 -0.526358 7.362088 6.472249 9 7 0 3.815199 4.285637 11.925237 10 6 0 3.051672 11.648951 5.561524 11 6 0 1.503452 12.072346 4.231502 12 6 0 -0.148071 10.400033 5.135558 13 6 0 -0.088707 9.166189 4.191892 14 6 0 -1.387575 8.313195 4.362778 15 6 0 -1.368410 7.090121 3.438878 16 6 0 -1.515886 7.867164 5.790906 17 6 0 -2.201042 7.295004 8.054200 18 6 0 -0.886086 7.039119 7.760469 19 6 0 3.019303 4.756739 11.220325 20 6 0 0.115067 6.461041 8.663560 21 6 0 -0.087292 6.431099 10.051185 22 6 0 0.859969 5.870667 10.893296 23 6 0 2.038730 5.334201 10.354925 24 6 0 2.256682 5.368028 8.970776 25 6 0 1.300309 5.927625 8.137037 26 6 0 0.048403 9.649376 2.757045 27 6 0 1.189584 9.340260 2.017443 28 6 0 1.330589 9.824671 0.724670 29 6 0 0.366465 10.621253 0.122430 30 6 0 -0.777359 10.936652 0.850038 31 6 0 -0.915589 10.450055 2.140773 32 1 0 4.011476 11.675304 6.058952 33 1 0 0.873593 12.455474 3.441226 34 1 0 0.878917 7.970450 5.343517 35 1 0 -2.246654 8.942989 4.115823 36 1 0 -2.738722 7.101013 8.971617 37 1 0 -0.983942 6.867185 10.480745 38 1 0 0.701000 5.852528 11.966628 39 1 0 3.171283 4.953771 8.558877 40 1 0 1.460942 5.950288 7.064520 41 1 0 1.965234 8.729719 2.462900 42 1 0 0.512644 10.983706 -0.889365 43 1 0 -1.563616 11.555355 0.430275 44 1 0 -0.969553 11.061135 4.855777 45 1 0 -0.295166 10.072928 6.166293 46 1 0 -0.483400 6.483233 3.642195 47 1 0 -2.259523 6.476109 3.593537 48 1 0 -1.340554 7.402896 2.391824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878589 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240705 4.790772 0.000000 5 N 5.404242 3.887237 5.496632 2.813314 0.000000 6 N 5.880682 5.185551 6.094930 3.050193 1.348895 7 N 7.594316 5.326678 5.334378 4.375106 2.190194 8 N 2.554237 5.227233 7.407095 2.741120 4.327960 9 N 9.347172 12.623636 13.060715 8.942829 10.043737 10 C 7.166401 5.842777 5.956367 3.969747 2.078860 11 C 6.565028 4.021490 5.004117 3.712098 1.346330 12 C 4.052365 3.010392 5.788334 2.423203 1.440328 13 C 4.016552 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439844 3.830028 15 C 3.745343 3.807492 5.653683 2.938094 5.021351 16 C 1.737269 4.195221 7.175797 2.927356 4.236826 17 C 1.715935 6.290640 9.527334 4.953484 5.854222 18 C 2.542637 6.303954 8.767378 4.042035 5.266843 19 C 8.187103 11.508036 12.167964 7.909056 9.045431 20 C 3.981206 7.579400 9.442994 4.702163 5.955621 21 C 4.702655 8.660631 10.779958 6.014860 6.926569 22 C 6.077075 9.883166 11.561196 6.894405 7.827717 23 C 6.762003 10.152052 11.140790 6.697968 7.882029 24 C 6.290519 9.251540 9.851676 5.549006 7.041906 25 C 4.973162 7.936315 8.932665 4.418849 6.031292 26 C 5.250956 2.377753 3.626516 2.353828 2.971199 27 C 6.422948 3.628301 2.350528 2.641936 3.577592 28 C 7.600970 4.084810 1.343788 4.028589 4.582855 29 C 7.841917 3.621063 2.353818 4.940724 5.064343 30 C 6.917148 2.347579 3.612445 4.792433 4.653301 31 C 5.584534 1.357130 4.071725 3.680850 3.646241 32 H 7.950033 6.917076 6.590189 4.692639 3.120632 33 H 6.755095 3.411744 4.766465 4.193431 2.135012 34 H 4.103584 4.773860 5.744246 0.976776 3.184115 35 H 2.854103 2.261191 6.240961 3.359508 4.114245 36 H 2.453039 7.201807 10.606800 6.015210 6.773018 37 H 4.428904 8.665770 11.306526 6.516445 7.169662 38 H 6.780367 10.743933 12.600890 7.913705 8.667919 39 H 7.116241 9.698037 9.693753 5.743778 7.382646 40 H 4.909279 7.322490 7.941120 3.581882 5.557732 41 H 6.564037 4.515820 2.594784 2.241730 3.684065 42 H 8.880977 4.509914 2.595691 5.985038 6.027204 43 H 7.355699 2.558906 4.512865 5.762482 5.393348 44 H 4.124480 2.311245 6.104767 3.362980 2.074409 45 H 3.460580 3.835980 6.737298 2.730095 2.041768 46 H 4.225122 4.648971 5.544246 2.590450 5.127827 47 H 3.521540 4.385086 6.631423 3.926340 5.936538 48 H 4.645030 3.482840 4.929887 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383808 6.348823 0.000000 9 N 9.029069 11.077013 7.618973 0.000000 10 C 1.321310 1.358097 5.657642 9.762081 0.000000 11 C 2.204519 1.319945 5.597107 11.187966 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273218 4.333059 2.940467 9.943082 4.231073 14 C 4.589384 5.835224 2.469042 10.024015 5.680772 15 C 5.696761 6.822404 3.159803 10.332145 6.695198 16 C 4.677199 6.377215 1.303263 8.881318 5.934401 17 C 5.943386 7.970648 2.304699 7.761209 7.263698 18 C 5.150916 7.275416 1.375945 6.857772 6.449174 19 C 8.095781 10.207891 6.473313 1.162879 8.917716 20 C 5.511314 7.742269 2.454619 5.390909 6.720171 21 C 6.393249 8.655119 3.724017 4.831616 7.565457 22 C 7.106691 9.356619 4.867432 3.508647 8.162103 23 C 7.044785 9.230715 5.076138 2.592529 7.992422 24 C 6.250213 8.375575 4.238422 3.511323 7.190619 25 C 5.433303 7.592204 2.857606 4.834383 6.514147 26 C 3.988636 4.244576 4.400542 11.270057 4.569795 27 C 4.324944 4.252578 5.167487 11.428362 4.621465 28 C 5.398132 4.793351 6.522824 12.739972 5.448420 29 C 6.099673 5.293836 7.193017 13.832572 6.152255 30 C 5.866555 5.283110 6.667066 13.710858 6.112851 31 C 4.880960 4.781071 5.333735 12.494645 5.373830 32 H 2.099694 2.149601 6.274280 9.437108 1.081367 33 H 3.231972 2.148493 6.090118 12.139923 3.144864 34 H 3.182512 4.908104 1.902351 8.094358 4.277822 35 H 5.081583 6.101705 3.318344 10.928126 6.122462 36 H 6.804444 8.862820 3.348067 7.720368 8.114256 37 H 6.752588 8.984400 4.064770 5.637614 7.959284 38 H 7.925821 10.163873 5.828669 3.486415 8.952628 39 H 6.529130 8.519949 4.881245 3.491907 7.336476 40 H 5.057341 7.087947 2.508650 5.651563 6.104440 41 H 4.100112 4.290296 4.914603 10.616405 4.393601 42 H 7.039245 6.003046 8.269765 14.831893 6.964423 43 H 6.670860 5.986906 7.427304 14.625820 6.902127 44 H 3.257206 3.977300 4.061078 10.898554 4.124785 45 H 2.509434 4.196489 2.737830 9.140748 3.748455 46 H 5.573917 6.819371 2.963687 9.587293 6.547152 47 H 6.605469 7.829789 3.475025 10.541235 7.670727 48 H 6.033842 6.809999 4.161063 11.277635 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744100 2.547243 1.563285 0.000000 15 C 5.805033 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152573 4.730156 4.783379 3.914721 4.694301 18 C 6.595216 4.327883 4.230246 3.663204 4.348723 19 C 10.230325 8.882760 8.860126 8.893532 9.232964 20 C 7.284058 5.294497 5.230216 4.917838 5.467518 21 C 8.259712 6.318190 6.466222 6.131149 6.767435 22 C 9.124384 7.394785 7.527898 7.325644 7.875347 23 C 9.120605 7.595166 7.562611 7.517965 7.907184 24 C 8.244753 6.768516 6.539465 6.571777 6.834383 25 C 7.283685 5.577554 5.289785 5.211592 5.526857 26 C 3.187785 2.501881 1.520215 2.534914 3.003670 27 C 3.530561 3.554586 2.528351 3.632796 3.691468 28 C 4.168908 4.687580 3.803897 4.786315 4.704177 29 C 4.503652 5.044317 4.345678 5.136569 5.145630 30 C 4.233934 4.364590 3.844057 4.426538 4.674102 31 C 3.585350 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156847 6.582594 7.538691 33 H 1.080761 2.852962 3.508406 4.808389 5.814945 34 H 4.295599 2.645907 1.921543 2.493253 3.074590 35 H 4.885647 2.750797 2.170792 1.093454 2.159325 36 H 8.073344 5.684220 5.842371 4.953421 5.699919 37 H 8.504932 6.461480 6.755482 6.299475 7.055878 38 H 9.958024 8.250106 8.488256 8.260482 8.862089 39 H 8.495996 7.238715 6.887855 7.048132 7.168486 40 H 6.745917 5.109800 4.582076 4.582226 4.738115 41 H 3.809770 3.794615 2.720036 3.876127 3.841093 42 H 5.328238 6.089082 5.429933 6.190918 6.118174 43 H 4.911569 5.047596 4.693957 5.099723 5.387774 44 H 2.743724 1.090947 2.192590 2.822935 4.235049 45 H 3.313022 1.091353 2.182444 2.746395 4.181840 46 H 5.960960 4.205223 2.766985 2.164610 1.092196 47 H 6.773835 4.715213 3.508134 2.174146 1.093167 48 H 5.768583 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033515 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217203 6.712439 27 C 4.871202 7.219547 6.525796 10.442681 7.322252 28 C 6.131966 8.520191 7.885140 11.776862 8.707324 29 C 6.577224 8.976024 8.528787 12.829394 9.503761 30 C 5.863392 8.196856 7.934523 12.654992 9.048682 31 C 4.511669 6.824615 6.573914 11.416457 7.715001 32 H 6.717553 7.858971 6.955249 8.688539 7.011029 33 H 5.681830 7.573861 7.147673 11.152980 7.986323 34 H 2.438423 4.158146 3.134369 7.031789 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174064 5.882002 4.631239 2.673056 3.409293 40 H 3.762713 4.024656 2.679262 4.596059 2.151553 41 H 4.892630 7.118912 6.249192 9.674095 6.856982 42 H 7.645508 10.047785 9.609155 13.845687 10.576907 43 H 6.507027 8.756777 8.636387 13.551734 9.826342 44 H 3.372595 5.092173 4.961936 9.806317 6.069306 45 H 2.548817 3.861790 3.477726 8.049273 4.410256 46 H 2.756493 4.803651 4.175087 8.525126 5.056952 47 H 2.704896 4.535585 4.423419 9.433458 5.598575 48 H 3.435119 5.728402 5.400113 10.195731 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007544 8.961579 7.862371 6.660555 27 C 8.639134 9.535591 9.288873 8.078748 7.007693 28 C 10.025498 10.920466 10.649300 9.419001 8.374429 29 C 10.786262 11.782324 11.638442 10.462433 9.334673 30 C 10.268267 11.367149 11.386865 10.303464 9.083359 31 C 8.911380 10.036436 10.117917 9.085111 7.830565 32 H 7.761412 8.185150 7.909279 7.165176 6.686155 33 H 8.994884 9.944506 9.993463 9.095094 8.052672 34 H 5.046315 5.933758 5.780068 4.672027 3.486324 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940124 4.261123 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970360 8.591798 7.330645 6.363150 42 H 11.865150 12.848926 12.675958 11.480413 10.375948 43 H 10.999974 12.151718 12.254727 11.216855 9.963312 44 H 7.014832 8.169439 8.490475 7.730024 6.501681 45 H 5.329025 6.429454 6.741456 6.042610 4.859311 46 H 6.421431 7.399888 7.262380 6.094711 4.867640 47 H 6.813357 7.961424 8.092917 7.109054 5.797985 48 H 7.821819 8.914317 8.894382 7.769388 6.492923 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826112 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541924 5.454292 6.250325 7.045525 7.114165 33 H 3.003869 3.439704 3.809153 3.825696 3.427349 34 H 3.193490 3.610494 4.997589 5.877849 5.633202 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272078 8.294960 9.591129 10.017105 9.193429 37 H 8.274168 9.081179 10.453936 11.100059 10.457235 38 H 9.982903 10.554112 11.939679 12.772536 12.313100 39 H 8.090880 8.121501 9.406839 10.543291 10.526768 40 H 5.850885 6.085929 7.431120 8.438507 8.276087 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412510 3.873739 3.385019 2.166223 1.084986 44 H 2.726531 3.959725 4.887284 4.937916 4.012279 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330280 3.687994 4.792465 5.498566 5.264551 47 H 4.011964 4.752239 5.686138 6.010541 5.442430 48 H 2.666319 3.208604 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985641 4.160225 0.000000 34 H 4.430154 4.904153 4.871774 0.000000 35 H 2.818475 7.099682 4.746427 3.496034 0.000000 36 H 7.823064 8.658691 8.503193 5.196763 5.216680 37 H 9.077266 8.223410 9.177921 5.574814 6.812902 38 H 10.968046 8.931103 10.784765 6.955778 8.937268 39 H 9.386358 7.220426 9.367245 4.969289 8.062792 40 H 7.080896 6.347614 7.469316 2.716921 5.603333 41 H 3.370825 5.078894 4.003755 3.170888 4.529640 42 H 3.392104 7.810202 4.588073 6.932726 6.068785 43 H 2.137155 7.923260 3.976937 6.554194 4.568836 44 H 2.783447 5.160958 2.709672 3.634152 2.581678 45 H 4.090472 4.596335 3.803750 2.544768 3.047868 46 H 4.263418 7.280263 6.127763 2.638602 3.063296 47 H 4.439474 8.510895 6.752215 3.891695 2.521596 48 H 3.086876 7.768238 5.615357 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326241 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743713 10.009863 7.271401 5.399487 42 H 11.085381 12.184619 13.843447 11.519451 9.460384 43 H 9.704461 11.105265 13.066681 11.492360 9.196626 44 H 5.979353 7.016387 8.971317 8.255868 6.075081 45 H 4.761627 5.419013 7.242099 6.629215 4.570217 46 H 5.819869 6.867586 8.431891 6.314248 3.972003 47 H 5.435429 7.015247 8.902932 7.514370 5.115278 48 H 6.733475 8.114481 9.912035 8.024177 5.638487 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933765 4.492464 0.000000 45 H 4.541887 7.159916 6.058751 1.774487 0.000000 46 H 3.526081 6.463853 6.099976 4.760915 4.392313 47 H 4.919926 6.935398 6.024056 4.927447 4.838893 48 H 3.562828 5.198341 4.597863 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696231417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152462218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2247 849. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000249 -0.000003273 -0.000002227 2 9 -0.000000344 -0.000001526 -0.000001067 3 9 0.000002563 0.000003071 0.000001518 4 8 0.000000774 0.000000885 0.000000261 5 7 -0.000001979 0.000001210 0.000000752 6 7 -0.000002266 0.000001150 0.000001861 7 7 -0.000003320 0.000002299 0.000002133 8 7 0.000000508 -0.000001029 -0.000000690 9 7 -0.000000235 0.000001607 0.000001259 10 6 -0.000002879 0.000002417 0.000002537 11 6 -0.000002276 0.000001357 0.000001386 12 6 -0.000001542 -0.000000423 0.000000174 13 6 0.000000214 -0.000000123 -0.000000044 14 6 0.000000840 -0.000001321 -0.000001132 15 6 0.000002540 -0.000001048 -0.000001378 16 6 0.000000248 -0.000001627 -0.000001450 17 6 -0.000000498 -0.000002817 -0.000001855 18 6 -0.000000141 -0.000001661 -0.000000983 19 6 -0.000000261 0.000001148 0.000000810 20 6 -0.000000201 -0.000000908 -0.000000526 21 6 -0.000001017 -0.000001386 -0.000000832 22 6 -0.000001048 -0.000000726 -0.000000293 23 6 -0.000000240 0.000000413 0.000000353 24 6 0.000000643 0.000000894 0.000000515 25 6 0.000000559 0.000000296 0.000000052 26 6 0.000000702 0.000000376 0.000000081 27 6 0.000001436 0.000001507 0.000000757 28 6 0.000001777 0.000001961 0.000000934 29 6 0.000001371 0.000001249 0.000000528 30 6 0.000000730 -0.000000008 -0.000000059 31 6 0.000000321 -0.000000260 -0.000000436 32 1 -0.000003130 0.000003143 0.000003055 33 1 -0.000002115 0.000000846 0.000001380 34 1 0.000000506 0.000000542 0.000000202 35 1 0.000000473 -0.000001994 -0.000001508 36 1 -0.000000895 -0.000003525 -0.000002287 37 1 -0.000001621 -0.000002304 -0.000001209 38 1 -0.000001678 -0.000001130 -0.000000352 39 1 0.000001261 0.000001808 0.000000970 40 1 0.000001291 0.000000630 0.000000085 41 1 0.000001725 0.000002098 0.000001096 42 1 0.000001786 0.000001575 0.000000668 43 1 0.000000487 -0.000000595 -0.000000489 44 1 -0.000001846 -0.000001013 -0.000000240 45 1 -0.000001849 -0.000000758 0.000000027 46 1 0.000002971 -0.000000336 -0.000000965 47 1 0.000002988 -0.000001891 -0.000002076 48 1 0.000002916 -0.000000801 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003525 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000058 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= 3.18D-11 DEPred=-4.30D-12 R=-7.40D+00 Trust test=-7.40D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.15602638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 -0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 0.00000 0.00000 0.00000 0.00000 1.24104 D6 -0.87300 0.00000 0.00000 0.00000 0.00000 -0.87300 D7 -2.97822 -0.00000 0.00000 0.00000 0.00000 -2.97822 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 0.00000 0.00000 -3.04850 D13 0.09834 -0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00001 -0.00001 -1.57562 D15 2.56756 -0.00000 0.00000 -0.00001 -0.00001 2.56755 D16 0.51698 -0.00000 0.00000 -0.00001 -0.00001 0.51697 D17 1.45053 -0.00000 0.00000 -0.00001 -0.00001 1.45052 D18 -0.68948 -0.00000 0.00000 -0.00001 -0.00001 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00001 -0.00001 -2.74007 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 0.00000 0.00000 0.00848 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 0.01449 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D102 0.03018 -0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-5.070617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974791 6.693972 2 9 0 -2.038127 10.787589 2.824716 3 9 0 2.440942 9.512462 0.035166 4 8 0 1.047966 8.396770 4.481099 5 7 0 1.087949 11.138986 5.108307 6 7 0 2.083365 10.848635 5.971070 7 7 0 2.747613 12.428223 4.491597 8 7 0 -0.526357 7.362088 6.472250 9 7 0 3.815195 4.285618 11.925231 10 6 0 3.051662 11.648969 5.561524 11 6 0 1.503445 12.072348 4.231493 12 6 0 -0.148076 10.400037 5.135558 13 6 0 -0.088707 9.166192 4.191895 14 6 0 -1.387574 8.313196 4.362780 15 6 0 -1.368405 7.090121 3.438880 16 6 0 -1.515884 7.867165 5.790908 17 6 0 -2.201039 7.295007 8.054203 18 6 0 -0.886084 7.039121 7.760471 19 6 0 3.019301 4.756725 11.220320 20 6 0 0.115068 6.461040 8.663560 21 6 0 -0.087283 6.431111 10.051186 22 6 0 0.859978 5.870676 10.893296 23 6 0 2.038729 5.334192 10.354922 24 6 0 2.256672 5.368004 8.970771 25 6 0 1.300301 5.927606 8.137033 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189588 9.340263 2.017448 28 6 0 1.330595 9.824671 0.724674 29 6 0 0.366470 10.621250 0.122431 30 6 0 -0.777356 10.936647 0.850035 31 6 0 -0.915589 10.450053 2.140771 32 1 0 4.011465 11.675329 6.058956 33 1 0 0.873587 12.455467 3.441213 34 1 0 0.878916 7.970455 5.343520 35 1 0 -2.246654 8.942987 4.115823 36 1 0 -2.738718 7.101016 8.971620 37 1 0 -0.983924 6.867212 10.480748 38 1 0 0.701016 5.852547 11.966629 39 1 0 3.171266 4.953733 8.558870 40 1 0 1.460927 5.950258 7.064515 41 1 0 1.965238 8.729725 2.462909 42 1 0 0.512650 10.983701 -0.889365 43 1 0 -1.563613 11.555347 0.430268 44 1 0 -0.969559 11.061136 4.855777 45 1 0 -0.295168 10.072933 6.166295 46 1 0 -0.483394 6.483235 3.642199 47 1 0 -2.259516 6.476107 3.593539 48 1 0 -1.340549 7.402894 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878592 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790769 0.000000 5 N 5.404239 3.887237 5.496629 2.813315 0.000000 6 N 5.880679 5.185553 6.094930 3.050198 1.348895 7 N 7.594312 5.326675 5.334368 4.375103 2.190194 8 N 2.554237 5.227237 7.407092 2.741120 4.327965 9 N 9.347171 12.623643 13.060709 8.942831 10.043753 10 C 7.166399 5.842777 5.956364 3.969750 2.078860 11 C 6.565025 4.021487 5.004106 3.712093 1.346330 12 C 4.052361 3.010395 5.788333 2.423203 1.440328 13 C 4.016550 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985210 5.901187 2.439844 3.830028 15 C 3.745345 3.807492 5.653682 2.938094 5.021351 16 C 1.737269 4.195224 7.175795 2.927355 4.236827 17 C 1.715935 6.290644 9.527331 4.953482 5.854222 18 C 2.542637 6.303958 8.767374 4.042034 5.266847 19 C 8.187103 11.508043 12.167958 7.909058 9.045445 20 C 3.981205 7.579405 9.442989 4.702163 5.955628 21 C 4.702655 8.660632 10.779948 6.014854 6.926565 22 C 6.077075 9.883168 11.561186 6.894400 7.827717 23 C 6.762003 10.152058 11.140784 6.697969 7.882042 24 C 6.290518 9.251550 9.851676 5.549013 7.041930 25 C 4.973161 7.936324 8.932665 4.418857 6.031315 26 C 5.250955 2.377754 3.626516 2.353827 2.971197 27 C 6.422947 3.628301 2.350528 2.641933 3.577590 28 C 7.600969 4.084809 1.343788 4.028586 4.582853 29 C 7.841918 3.621063 2.353818 4.940722 5.064341 30 C 6.917149 2.347579 3.612445 4.792432 4.653299 31 C 5.584535 1.357130 4.071725 3.680850 3.646240 32 H 7.950031 6.917076 6.590188 4.692644 3.120632 33 H 6.755092 3.411739 4.766449 4.193423 2.135012 34 H 4.103581 4.773862 5.744243 0.976776 3.184119 35 H 2.854103 2.261193 6.240962 3.359508 4.114245 36 H 2.453039 7.201811 10.606798 6.015209 6.773018 37 H 4.428905 8.665767 11.306513 6.516434 7.169647 38 H 6.780368 10.743933 12.600878 7.913697 8.667914 39 H 7.116239 9.698049 9.693756 5.743790 7.382679 40 H 4.909277 7.322502 7.941125 3.581899 5.557766 41 H 6.564035 4.515821 2.594784 2.241727 3.684062 42 H 8.880978 4.509914 2.595691 5.985036 6.027201 43 H 7.355701 2.558905 4.512865 5.762480 5.393346 44 H 4.124475 2.311249 6.104769 3.362980 2.074409 45 H 3.460578 3.835985 6.737296 2.730095 2.041769 46 H 4.225124 4.648971 5.544244 2.590450 5.127827 47 H 3.521544 4.385086 6.631423 3.926340 5.936539 48 H 4.645032 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383816 6.348825 0.000000 9 N 9.029090 11.077033 7.618973 0.000000 10 C 1.321310 1.358097 5.657648 9.762104 0.000000 11 C 2.204520 1.319944 5.597109 11.187982 2.084516 12 C 2.424592 3.593499 3.340505 9.959583 3.461156 13 C 3.273221 4.333056 2.940468 9.943086 4.231074 14 C 4.589386 5.835221 2.469042 10.024014 5.680773 15 C 5.696764 6.822400 3.159801 10.332139 6.695200 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943386 7.970648 2.304699 7.761208 7.263698 18 C 5.150921 7.275419 1.375945 6.857772 6.449179 19 C 8.095800 10.207910 6.473313 1.162879 8.917738 20 C 5.511324 7.742277 2.454619 5.390909 6.720180 21 C 6.393245 8.655115 3.724015 4.831617 7.565453 22 C 7.106691 9.356620 4.867430 3.508648 8.162104 23 C 7.044802 9.230730 5.076137 2.592529 7.992440 24 C 6.250244 8.375602 4.238423 3.511323 7.190653 25 C 5.433333 7.592229 2.857607 4.834383 6.514177 26 C 3.988638 4.244570 4.400542 11.270059 4.569794 27 C 4.324945 4.252570 5.167485 11.428360 4.621463 28 C 5.398132 4.793342 6.522822 12.739969 5.448417 29 C 6.099673 5.293827 7.193016 13.832571 6.152252 30 C 5.866556 5.283103 6.667067 13.710860 6.112849 31 C 4.880961 4.781065 5.333736 12.494648 5.373829 32 H 2.099694 2.149602 6.274287 9.437136 1.081367 33 H 3.231973 2.148492 6.090118 12.139936 3.144864 34 H 3.182521 4.908105 1.902350 8.094361 4.277829 35 H 5.081584 6.101702 3.318345 10.928127 6.122462 36 H 6.804443 8.862820 3.348067 7.720367 8.114255 37 H 6.752570 8.984384 4.064767 5.637615 7.959266 38 H 7.925813 10.163866 5.828667 3.486416 8.952620 39 H 6.529174 8.519988 4.881247 3.491906 7.336523 40 H 5.057385 7.087983 2.508653 5.651563 6.104484 41 H 4.100113 4.290289 4.914600 10.616401 4.393600 42 H 7.039244 6.003037 8.269764 14.831891 6.964419 43 H 6.670860 5.986900 7.427305 14.625823 6.902124 44 H 3.257205 3.977301 4.061080 10.898564 4.124784 45 H 2.509432 4.196489 2.737834 9.140758 3.748454 46 H 5.573922 6.819367 2.963683 9.587284 6.547155 47 H 6.605473 7.829785 3.475022 10.541226 7.670729 48 H 6.033846 6.809994 4.161061 11.277628 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506222 1.501652 2.481448 17 C 7.152573 4.730154 4.783378 3.914721 4.694301 18 C 6.595219 4.327884 4.230246 3.663204 4.348721 19 C 10.230340 8.882768 8.860129 8.893531 9.232957 20 C 7.284064 5.294501 5.230217 4.917838 5.467514 21 C 8.259709 6.318185 6.466217 6.131147 6.767433 22 C 9.124385 7.394784 7.527895 7.325642 7.875344 23 C 9.120617 7.595174 7.562613 7.517964 7.907179 24 C 8.244775 6.768532 6.539472 6.571778 6.834375 25 C 7.283705 5.577570 5.289793 5.211593 5.526850 26 C 3.187777 2.501881 1.520215 2.534914 3.003670 27 C 3.530551 3.554585 2.528351 3.632796 3.691467 28 C 4.168897 4.687580 3.803897 4.786315 4.704177 29 C 4.503642 5.044317 4.345677 5.136569 5.145629 30 C 4.233926 4.364591 3.844057 4.426538 4.674101 31 C 3.585343 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447562 5.156850 6.582596 7.538695 33 H 1.080761 2.852962 3.508399 4.808383 5.814935 34 H 4.295598 2.645909 1.921542 2.493251 3.074588 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073345 5.684219 5.842370 4.953421 5.699920 37 H 8.504918 6.461467 6.755472 6.299472 7.055878 38 H 9.958019 8.250100 8.488251 8.260480 8.862087 39 H 8.496028 7.238738 6.887867 7.048133 7.168476 40 H 6.745947 5.109824 4.582090 4.582228 4.738105 41 H 3.809760 3.794614 2.720035 3.876126 3.841093 42 H 5.328228 6.089082 5.429933 6.190919 6.118173 43 H 4.911563 5.047598 4.693958 5.099723 5.387773 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313024 1.091353 2.182444 2.746396 4.181841 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508134 2.174146 1.093167 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217205 6.712439 27 C 4.871201 7.219545 6.525793 10.442678 7.322249 28 C 6.131965 8.520190 7.885137 11.776858 8.707321 29 C 6.577224 8.976024 8.528786 12.829393 9.503759 30 C 5.863393 8.196857 7.934523 12.654994 9.048683 31 C 4.511670 6.824616 6.573915 11.416460 7.715003 32 H 6.717556 7.858972 6.955255 8.688564 7.011040 33 H 5.681827 7.573860 7.147674 11.152992 7.986327 34 H 2.438421 4.158144 3.134368 7.031791 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118908 6.249187 9.674091 6.856978 42 H 7.645508 10.047785 9.609154 13.845686 10.576905 43 H 6.507029 8.756780 8.636389 13.551737 9.826344 44 H 3.372594 5.092170 4.961937 9.806325 6.069309 45 H 2.548819 3.861789 3.477729 8.049283 4.410261 46 H 2.756492 4.803651 4.175085 8.525118 5.056948 47 H 2.704896 4.535586 4.423417 9.433450 5.598570 48 H 3.435119 5.728402 5.400112 10.195725 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961580 7.862377 6.660561 27 C 8.639126 9.535583 9.288871 8.078750 7.007696 28 C 10.025490 10.920459 10.649297 9.419003 8.374431 29 C 10.786256 11.782319 11.638441 10.462436 9.334676 30 C 10.268264 11.367147 11.386866 10.303469 9.083364 31 C 8.911378 10.036435 10.117920 9.085118 7.830572 32 H 7.761408 8.185152 7.909300 7.165215 6.686190 33 H 8.994880 9.944506 9.993472 9.095112 8.052688 34 H 5.046310 5.933755 5.780069 4.672035 3.486332 35 H 6.797127 8.063770 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190141 8.970350 8.591793 7.330646 6.363152 42 H 11.865144 12.848920 12.675956 11.480416 10.375951 43 H 10.999973 12.151717 12.254729 11.216861 9.963318 44 H 7.014828 8.169437 8.490482 7.730038 6.501695 45 H 5.329021 6.429453 6.741465 6.042626 4.859328 46 H 6.421428 7.399884 7.262373 6.094701 4.867631 47 H 6.813356 7.961421 8.092909 7.109041 5.797973 48 H 7.821817 8.914313 8.894377 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454293 6.250325 7.045524 7.114163 33 H 3.003856 3.439689 3.809137 3.825681 3.427336 34 H 3.193489 3.610491 4.997586 5.877847 5.633200 35 H 2.759084 4.045832 5.007391 5.058869 4.098645 36 H 7.272078 8.294958 9.591127 10.017105 9.193430 37 H 8.274159 9.081166 10.453925 11.100050 10.457228 38 H 9.982896 10.554102 11.939668 12.772528 12.313096 39 H 8.090889 8.121508 9.406845 10.543298 10.526776 40 H 5.850896 6.085938 7.431127 8.438515 8.276096 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959726 4.887286 4.937919 4.012283 45 H 3.452595 4.467016 5.684714 6.104646 5.407507 46 H 3.330279 3.687993 4.792463 5.498564 5.264549 47 H 4.011965 4.752239 5.686138 6.010541 5.442430 48 H 2.666319 3.208605 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985630 4.160225 0.000000 34 H 4.430153 4.904162 4.871769 0.000000 35 H 2.818477 7.099683 4.746421 3.496033 0.000000 36 H 7.823066 8.658691 8.503194 5.196760 5.216680 37 H 9.077260 8.223391 9.177908 5.574804 6.812900 38 H 10.968043 8.931095 10.784760 6.955771 8.937266 39 H 9.386369 7.220482 9.367270 4.969301 8.062795 40 H 7.080907 6.347663 7.469339 2.716939 5.603336 41 H 3.370826 5.078896 4.003741 3.170884 4.529640 42 H 3.392104 7.810200 4.588059 6.932724 6.068787 43 H 2.137154 7.923258 3.976928 6.554193 4.568838 44 H 2.783451 5.160957 2.709675 3.634153 2.581677 45 H 4.090475 4.596334 3.803752 2.544769 3.047869 46 H 4.263417 7.280269 6.127753 2.638599 3.063296 47 H 4.439474 8.510899 6.752207 3.891692 2.521596 48 H 3.086875 7.768242 5.615345 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753768 4.299854 4.961626 2.480205 0.000000 41 H 8.194097 8.743698 10.009850 7.271407 5.399495 42 H 11.085381 12.184609 13.843439 11.519457 9.460390 43 H 9.704464 11.105260 13.066678 11.492369 9.196635 44 H 5.979351 7.016374 8.971311 8.255889 6.075102 45 H 4.761626 5.418998 7.242093 6.629238 4.570243 46 H 5.819869 6.867585 8.431888 6.314235 3.971990 47 H 5.435430 7.015251 8.902932 7.514354 5.115261 48 H 6.733475 8.114480 9.912033 8.024169 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933768 4.492469 0.000000 45 H 4.541884 7.159917 6.058754 1.774487 0.000000 46 H 3.526080 6.463851 6.099975 4.760915 4.392314 47 H 4.919925 6.935398 6.024056 4.927447 4.838894 48 H 3.562830 5.198340 4.597862 4.426219 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695430980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151661584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000338 -0.000003185 -0.000002250 2 9 -0.000000315 -0.000001539 -0.000000900 3 9 0.000002561 0.000003076 0.000001500 4 8 0.000000703 0.000000818 0.000000589 5 7 -0.000002103 0.000000772 0.000000831 6 7 -0.000002443 0.000001575 0.000001690 7 7 -0.000003090 0.000002509 0.000002193 8 7 0.000000223 -0.000000988 -0.000000799 9 7 -0.000000210 0.000001650 0.000001272 10 6 -0.000002640 0.000002165 0.000002530 11 6 -0.000002402 0.000001338 0.000001699 12 6 -0.000001538 -0.000000393 0.000000050 13 6 0.000000213 -0.000000085 -0.000000231 14 6 0.000000856 -0.000001237 -0.000001101 15 6 0.000002550 -0.000001076 -0.000001385 16 6 0.000000484 -0.000001780 -0.000001283 17 6 -0.000000402 -0.000002926 -0.000001856 18 6 0.000000029 -0.000001592 -0.000001081 19 6 -0.000000241 0.000001030 0.000000858 20 6 -0.000000188 -0.000000894 -0.000000640 21 6 -0.000000989 -0.000001403 -0.000000878 22 6 -0.000001158 -0.000000707 -0.000000222 23 6 -0.000000203 0.000000446 0.000000343 24 6 0.000000600 0.000000966 0.000000345 25 6 0.000000525 0.000000301 0.000000058 26 6 0.000000544 0.000000454 -0.000000015 27 6 0.000001350 0.000001553 0.000000777 28 6 0.000001753 0.000001976 0.000000902 29 6 0.000001425 0.000001253 0.000000505 30 6 0.000000745 0.000000013 -0.000000072 31 6 0.000000516 -0.000000485 -0.000000402 32 1 -0.000003111 0.000003148 0.000003004 33 1 -0.000002163 0.000000894 0.000001314 34 1 0.000000659 0.000000476 0.000000239 35 1 0.000000469 -0.000002028 -0.000001513 36 1 -0.000000973 -0.000003524 -0.000002194 37 1 -0.000001680 -0.000002318 -0.000001165 38 1 -0.000001689 -0.000001150 -0.000000336 39 1 0.000001274 0.000001840 0.000000980 40 1 0.000001317 0.000000650 0.000000175 41 1 0.000001684 0.000002132 0.000001038 42 1 0.000001793 0.000001577 0.000000653 43 1 0.000000456 -0.000000563 -0.000000517 44 1 -0.000001889 -0.000001054 -0.000000249 45 1 -0.000001794 -0.000000690 -0.000000100 46 1 0.000002918 -0.000000298 -0.000000980 47 1 0.000002998 -0.000001888 -0.000002087 48 1 0.000002916 -0.000000810 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001492 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 0.000000057 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= -5.73D-11 DEPred=-5.07D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.97255457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 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0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -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=-8.109561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996088 7.974784 6.693968 2 9 0 -2.038121 10.787595 2.824728 3 9 0 2.440931 9.512458 0.035156 4 8 0 1.047966 8.396761 4.481095 5 7 0 1.087959 11.138979 5.108305 6 7 0 2.083382 10.848620 5.971057 7 7 0 2.747618 12.428221 4.491593 8 7 0 -0.526358 7.362089 6.472251 9 7 0 3.815195 4.285636 11.925242 10 6 0 3.051677 11.648956 5.561510 11 6 0 1.503448 12.072350 4.231497 12 6 0 -0.148067 10.400032 5.135559 13 6 0 -0.088705 9.166188 4.191893 14 6 0 -1.387574 8.313196 4.362779 15 6 0 -1.368410 7.090123 3.438878 16 6 0 -1.515885 7.867164 5.790907 17 6 0 -2.201043 7.295000 8.054200 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019300 4.756738 11.220329 20 6 0 0.115065 6.461040 8.663562 21 6 0 -0.087298 6.431091 10.051185 22 6 0 0.859962 5.870659 10.893297 23 6 0 2.038728 5.334200 10.354928 24 6 0 2.256684 5.368034 8.970780 25 6 0 1.300311 5.927631 8.137040 26 6 0 0.048404 9.649375 2.757046 27 6 0 1.189584 9.340259 2.017442 28 6 0 1.330588 9.824670 0.724669 29 6 0 0.366463 10.621254 0.122432 30 6 0 -0.777358 10.936654 0.850041 31 6 0 -0.915587 10.450057 2.140776 32 1 0 4.011484 11.675310 6.058933 33 1 0 0.873584 12.455477 3.441226 34 1 0 0.878920 7.970449 5.343517 35 1 0 -2.246652 8.942991 4.115825 36 1 0 -2.738724 7.101007 8.971615 37 1 0 -0.983951 6.867170 10.480745 38 1 0 0.700990 5.852514 11.966629 39 1 0 3.171288 4.953783 8.558882 40 1 0 1.460949 5.950299 7.064524 41 1 0 1.965234 8.729716 2.462898 42 1 0 0.512641 10.983707 -0.889364 43 1 0 -1.563615 11.555358 0.430280 44 1 0 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6.290639 9.527335 4.953486 5.854230 18 C 2.542637 6.303952 8.767379 4.042037 5.266849 19 C 8.187103 11.508035 12.167970 7.909058 9.045437 20 C 3.981205 7.579398 9.442997 4.702165 5.955627 21 C 4.702654 8.660631 10.779963 6.014864 6.926580 22 C 6.077074 9.883165 11.561202 6.894409 7.827727 23 C 6.762003 10.152050 11.140795 6.697970 7.882035 24 C 6.290519 9.251537 9.851679 5.549005 7.041906 25 C 4.973162 7.936311 8.932666 4.418848 6.031292 26 C 5.250956 2.377753 3.626516 2.353829 2.971197 27 C 6.422948 3.628301 2.350528 2.641936 3.577591 28 C 7.600969 4.084809 1.343788 4.028589 4.582852 29 C 7.841916 3.621063 2.353818 4.940724 5.064338 30 C 6.917147 2.347579 3.612445 4.792433 4.653295 31 C 5.584534 1.357130 4.071725 3.680850 3.646236 32 H 7.950046 6.917069 6.590179 4.692643 3.120632 33 H 6.755095 3.411733 4.766472 4.193437 2.135011 34 H 4.103586 4.773860 5.744247 0.976776 3.184118 35 H 2.854103 2.261190 6.240960 3.359508 4.114245 36 H 2.453039 7.201806 10.606801 6.015213 6.773027 37 H 4.428903 8.665772 11.306533 6.516451 7.169677 38 H 6.780366 10.743933 12.600898 7.913710 8.667933 39 H 7.116241 9.698032 9.693753 5.743775 7.382642 40 H 4.909280 7.322485 7.941118 3.581876 5.557726 41 H 6.564038 4.515820 2.594784 2.241731 3.684065 42 H 8.880976 4.509914 2.595691 5.985039 6.027199 43 H 7.355697 2.558906 4.512865 5.762481 5.393341 44 H 4.124479 2.311243 6.104769 3.362981 2.074409 45 H 3.460588 3.835981 6.737297 2.730093 2.041769 46 H 4.225120 4.648971 5.544246 2.590450 5.127829 47 H 3.521536 4.385086 6.631422 3.926340 5.936539 48 H 4.645027 3.482841 4.929885 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383815 6.348828 0.000000 9 N 9.029078 11.077028 7.618973 0.000000 10 C 1.321310 1.358098 5.657650 9.762096 0.000000 11 C 2.204519 1.319944 5.597111 11.187975 2.084516 12 C 2.424593 3.593499 3.340501 9.959572 3.461156 13 C 3.273219 4.333060 2.940467 9.943083 4.231073 14 C 4.589386 5.835224 2.469042 10.024015 5.680774 15 C 5.696762 6.822404 3.159805 10.332148 6.695199 16 C 4.677206 6.377219 1.303263 8.881318 5.934407 17 C 5.943400 7.970657 2.304699 7.761209 7.263711 18 C 5.150927 7.275425 1.375945 6.857772 6.449187 19 C 8.095791 10.207907 6.473313 1.162879 8.917732 20 C 5.511326 7.742281 2.454619 5.390909 6.720184 21 C 6.393267 8.655137 3.724017 4.831617 7.565478 22 C 7.106708 9.356638 4.867432 3.508648 8.162124 23 C 7.044795 9.230729 5.076138 2.592529 7.992437 24 C 6.250215 8.375582 4.238422 3.511323 7.190626 25 C 5.433306 7.592210 2.857606 4.834384 6.514153 26 C 3.988632 4.244572 4.400543 11.270059 4.569791 27 C 4.324939 4.252577 5.167488 11.428366 4.621460 28 C 5.398125 4.793346 6.522825 12.739977 5.448412 29 C 6.099666 5.293826 7.193017 13.832575 6.152245 30 C 5.866548 5.283099 6.667066 13.710859 6.112841 31 C 4.880955 4.781062 5.333734 12.494645 5.373822 32 H 2.099694 2.149602 6.274290 9.437128 1.081367 33 H 3.231972 2.148492 6.090119 12.139930 3.144864 34 H 3.182516 4.908110 1.902353 8.094360 4.277828 35 H 5.081584 6.101702 3.318344 10.928126 6.122462 36 H 6.804459 8.862831 3.348067 7.720368 8.114271 37 H 6.752611 8.984422 4.064771 5.637614 7.959311 38 H 7.925842 10.163896 5.828669 3.486416 8.952654 39 H 6.529126 8.519951 4.881245 3.491907 7.336477 40 H 5.057335 7.087945 2.508650 5.651563 6.104437 41 H 4.100109 4.290300 4.914605 10.616410 4.393600 42 H 7.039236 6.003036 8.269765 14.831896 6.964412 43 H 6.670853 5.986893 7.427303 14.625820 6.902116 44 H 3.257207 3.977299 4.061073 10.898551 4.124785 45 H 2.509435 4.196489 2.737829 9.140743 3.748456 46 H 5.573920 6.819374 2.963689 9.587296 6.547156 47 H 6.605472 7.829789 3.475027 10.541238 7.670730 48 H 6.033841 6.809997 4.161064 11.277638 6.882413 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313954 1.554477 0.000000 14 C 4.744099 2.547243 1.563285 0.000000 15 C 5.805033 3.914519 2.552396 1.532928 0.000000 16 C 5.406637 2.952258 2.506223 1.501652 2.481448 17 C 7.152579 4.730159 4.783381 3.914721 4.694299 18 C 6.595222 4.327883 4.230247 3.663205 4.348723 19 C 10.230335 8.882759 8.860127 8.893532 9.232966 20 C 7.284065 5.294497 5.230217 4.917838 5.467519 21 C 8.259724 6.318193 6.466225 6.131150 6.767435 22 C 9.124397 7.394788 7.527901 7.325644 7.875347 23 C 9.120613 7.595165 7.562612 7.517965 7.907186 24 C 8.244756 6.768511 6.539463 6.571777 6.834386 25 C 7.283687 5.577549 5.289782 5.211592 5.526860 26 C 3.187783 2.501881 1.520215 2.534913 3.003670 27 C 3.530562 3.554586 2.528351 3.632796 3.691467 28 C 4.168907 4.687580 3.803897 4.786314 4.704176 29 C 4.503646 5.044316 4.345677 5.136568 5.145629 30 C 4.233926 4.364589 3.844057 4.426537 4.674102 31 C 3.585343 3.091976 2.557173 3.118693 3.630327 32 H 3.128483 4.447563 5.156848 6.582596 7.538693 33 H 1.080761 2.852962 3.508408 4.808387 5.814944 34 H 4.295604 2.645907 1.921543 2.493254 3.074592 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073351 5.684224 5.842373 4.953421 5.699917 37 H 8.504948 6.461488 6.755487 6.299476 7.055877 38 H 9.958040 8.250111 8.488260 8.260483 8.862089 39 H 8.495996 7.238708 6.887852 7.048131 7.168490 40 H 6.745913 5.109790 4.582071 4.582225 4.738119 41 H 3.809775 3.794616 2.720036 3.876126 3.841092 42 H 5.328232 6.089081 5.429933 6.190917 6.118173 43 H 4.911559 5.047594 4.693957 5.099722 5.387773 44 H 2.743723 1.090947 2.192590 2.822932 4.235047 45 H 3.313022 1.091353 2.182444 2.746397 4.181841 46 H 5.960963 4.205223 2.766984 2.164610 1.092196 47 H 6.773835 4.715213 3.508133 2.174146 1.093166 48 H 5.768581 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033514 2.501027 3.717702 1.402621 22 C 5.972023 4.411233 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402340 26 C 3.850661 6.217952 5.720224 10.217205 6.712440 27 C 4.871202 7.219548 6.525797 10.442684 7.322254 28 C 6.131966 8.520192 7.885141 11.776866 8.707326 29 C 6.577223 8.976024 8.528788 12.829397 9.503762 30 C 5.863391 8.196855 7.934522 12.654993 9.048682 31 C 4.511668 6.824614 6.573913 11.416457 7.715000 32 H 6.717561 7.858989 6.955265 8.688560 7.011047 33 H 5.681829 7.573862 7.147675 11.152987 7.986327 34 H 2.438424 4.158149 3.134372 7.031791 3.726189 35 H 2.120690 4.269514 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748176 2.727460 4.585513 2.162159 38 H 6.863882 5.080321 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024657 2.679262 4.596060 2.151553 41 H 4.892630 7.118914 6.249194 9.674100 6.856985 42 H 7.645508 10.047785 9.609155 13.845691 10.576908 43 H 6.507026 8.756776 8.636386 13.551735 9.826341 44 H 3.372592 5.092171 4.961933 9.806313 6.069302 45 H 2.548820 3.861796 3.477727 8.049269 4.410255 46 H 2.756493 4.803649 4.175088 8.525129 5.056954 47 H 2.704896 4.535582 4.423419 9.433461 5.598576 48 H 3.435119 5.728400 5.400114 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007547 8.961581 7.862370 6.660554 27 C 8.639138 9.535595 9.288876 8.078748 7.007693 28 C 10.025502 10.920471 10.649304 9.419002 8.374429 29 C 10.786265 11.782327 11.638444 10.462434 9.334673 30 C 10.268269 11.367151 11.386866 10.303462 9.083357 31 C 8.911382 10.036438 10.117918 9.085109 7.830563 32 H 7.761438 8.185178 7.909299 7.165187 6.686164 33 H 8.994892 9.944515 9.993469 9.095096 8.052672 34 H 5.046319 5.933762 5.780069 4.672026 3.486322 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940122 4.261122 5.278182 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876569 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190157 8.970366 8.591802 7.330646 6.363151 42 H 11.865153 12.848930 12.675960 11.480414 10.375948 43 H 10.999975 12.151718 12.254726 11.216853 9.963309 44 H 7.014832 8.169438 8.490471 7.730017 6.501673 45 H 5.329028 6.429455 6.741453 6.042601 4.859303 46 H 6.421431 7.399889 7.262383 6.094715 4.867644 47 H 6.813355 7.961423 8.092919 7.109058 5.797989 48 H 7.821819 8.914317 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541920 5.454286 6.250316 7.045514 7.114154 33 H 3.003870 3.439710 3.809157 3.825695 3.427342 34 H 3.193491 3.610494 4.997589 5.877850 5.633202 35 H 2.759083 4.045831 5.007388 5.058866 4.098641 36 H 7.272079 8.294961 9.591129 10.017104 9.193428 37 H 8.274173 9.081184 10.453942 11.100064 10.457238 38 H 9.982907 10.554118 11.939685 12.772541 12.313103 39 H 8.090877 8.121500 9.406839 10.543290 10.526765 40 H 5.850881 6.085926 7.431117 8.438505 8.276083 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959727 4.887286 4.937917 4.012280 45 H 3.452594 4.467017 5.684714 6.104645 5.407504 46 H 3.330280 3.687994 4.792465 5.498566 5.264551 47 H 4.011964 4.752238 5.686137 6.010540 5.442429 48 H 2.666319 3.208603 3.972329 4.292071 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413208 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904159 4.871778 0.000000 35 H 2.818474 7.099683 4.746421 3.496035 0.000000 36 H 7.823064 8.658711 8.503195 5.196766 5.216679 37 H 9.077270 8.223442 9.177932 5.574820 6.812903 38 H 10.968049 8.931136 10.784776 6.955783 8.937268 39 H 9.386355 7.220430 9.367244 4.969285 8.062792 40 H 7.080892 6.347613 7.469312 2.716915 5.603332 41 H 3.370825 5.078891 4.003763 3.170888 4.529639 42 H 3.392104 7.810189 4.588071 6.932726 6.068784 43 H 2.137154 7.923248 3.976927 6.554194 4.568834 44 H 2.783448 5.160958 2.709670 3.634151 2.581675 45 H 4.090473 4.596337 3.803749 2.544765 3.047871 46 H 4.263418 7.280267 6.127765 2.638604 3.063296 47 H 4.439473 8.510898 6.752213 3.891697 2.521595 48 H 3.086876 7.768237 5.615355 3.736397 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326237 0.000000 38 H 4.728686 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961626 2.480204 0.000000 41 H 8.194103 8.743720 10.009870 7.271401 5.399484 42 H 11.085380 12.184623 13.843452 11.519451 9.460381 43 H 9.704460 11.105267 13.066683 11.492358 9.196623 44 H 5.979352 7.016390 8.971318 8.255859 6.075070 45 H 4.761633 5.419021 7.242103 6.629204 4.570205 46 H 5.819867 6.867585 8.431891 6.314253 3.972009 47 H 5.435425 7.015243 8.902930 7.514376 5.115285 48 H 6.733473 8.114480 9.912036 8.024181 5.638491 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933767 4.492465 0.000000 45 H 4.541886 7.159915 6.058751 1.774487 0.000000 46 H 3.526081 6.463853 6.099977 4.760913 4.392314 47 H 4.919925 6.935397 6.024055 4.927445 4.838895 48 H 3.562827 5.198340 4.597863 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694912191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151142985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2988 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000208 -0.000003319 -0.000002136 2 9 -0.000000489 -0.000001479 -0.000001051 3 9 0.000002426 0.000003116 0.000001598 4 8 0.000000757 0.000000926 0.000000203 5 7 -0.000002324 0.000000603 0.000001255 6 7 -0.000002260 0.000001346 0.000001531 7 7 -0.000002613 0.000002227 0.000002553 8 7 0.000000656 -0.000001002 -0.000000824 9 7 -0.000000362 0.000001672 0.000001150 10 6 -0.000003060 0.000002655 0.000002262 11 6 -0.000002176 0.000001308 0.000001504 12 6 -0.000001395 -0.000000352 0.000000186 13 6 0.000000243 -0.000000072 0.000000051 14 6 0.000000913 -0.000001323 -0.000001143 15 6 0.000002527 -0.000001075 -0.000001397 16 6 0.000000209 -0.000001663 -0.000001323 17 6 -0.000000697 -0.000002747 -0.000001840 18 6 -0.000000332 -0.000001593 -0.000001143 19 6 -0.000000183 0.000001128 0.000000870 20 6 -0.000000153 -0.000000938 -0.000000537 21 6 -0.000001018 -0.000001412 -0.000000547 22 6 -0.000000942 -0.000000781 -0.000000296 23 6 -0.000000267 0.000000412 0.000000352 24 6 0.000000642 0.000000879 0.000000608 25 6 0.000000790 0.000000200 -0.000000022 26 6 0.000000883 0.000000210 0.000000187 27 6 0.000001521 0.000001495 0.000000659 28 6 0.000001878 0.000001917 0.000000899 29 6 0.000001535 0.000001184 0.000000464 30 6 0.000000713 0.000000085 -0.000000269 31 6 0.000000205 -0.000000235 -0.000000301 32 1 -0.000003297 0.000003133 0.000002976 33 1 -0.000002375 0.000000998 0.000001048 34 1 0.000000442 0.000000556 0.000000193 35 1 0.000000461 -0.000001976 -0.000001525 36 1 -0.000000872 -0.000003518 -0.000002303 37 1 -0.000001646 -0.000002272 -0.000001221 38 1 -0.000001678 -0.000001116 -0.000000405 39 1 0.000001214 0.000001823 0.000000976 40 1 0.000001263 0.000000639 0.000000065 41 1 0.000001698 0.000002118 0.000001100 42 1 0.000001773 0.000001581 0.000000673 43 1 0.000000422 -0.000000554 -0.000000506 44 1 -0.000001873 -0.000000981 -0.000000245 45 1 -0.000001839 -0.000000764 0.000000012 46 1 0.000002994 -0.000000344 -0.000000955 47 1 0.000002978 -0.000001896 -0.000002070 48 1 0.000002917 -0.000000796 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000072 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= 7.19D-11 DEPred=-8.11D-12 R=-8.86D+00 Trust test=-8.86D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.40409206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 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2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -3.10098 D102 0.03018 -0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000018 0.000004 NO Predicted change in Energy=-1.002816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974791 6.693972 2 9 0 -2.038128 10.787588 2.824714 3 9 0 2.440943 9.512462 0.035168 4 8 0 1.047965 8.396771 4.481099 5 7 0 1.087948 11.138986 5.108309 6 7 0 2.083363 10.848634 5.971073 7 7 0 2.747614 12.428221 4.491600 8 7 0 -0.526357 7.362088 6.472250 9 7 0 3.815196 4.285619 11.925230 10 6 0 3.051661 11.648967 5.561528 11 6 0 1.503446 12.072347 4.231495 12 6 0 -0.148077 10.400038 5.135558 13 6 0 -0.088708 9.166193 4.191894 14 6 0 -1.387574 8.313196 4.362779 15 6 0 -1.368405 7.090121 3.438880 16 6 0 -1.515885 7.867165 5.790908 17 6 0 -2.201039 7.295008 8.054203 18 6 0 -0.886084 7.039121 7.760470 19 6 0 3.019302 4.756726 11.220319 20 6 0 0.115068 6.461040 8.663560 21 6 0 -0.087281 6.431114 10.051186 22 6 0 0.859980 5.870679 10.893295 23 6 0 2.038730 5.334192 10.354921 24 6 0 2.256672 5.368003 8.970770 25 6 0 1.300300 5.927604 8.137032 26 6 0 0.048403 9.649378 2.757047 27 6 0 1.189588 9.340263 2.017449 28 6 0 1.330595 9.824671 0.724675 29 6 0 0.366470 10.621249 0.122430 30 6 0 -0.777356 10.936647 0.850033 31 6 0 -0.915589 10.450053 2.140770 32 1 0 4.011463 11.675327 6.058961 33 1 0 0.873590 12.455467 3.441214 34 1 0 0.878915 7.970455 5.343520 35 1 0 -2.246655 8.942987 4.115822 36 1 0 -2.738718 7.101016 8.971620 37 1 0 -0.983921 6.867216 10.480748 38 1 0 0.701019 5.852552 11.966629 39 1 0 3.171264 4.953729 8.558868 40 1 0 1.460925 5.950255 7.064514 41 1 0 1.965238 8.729726 2.462910 42 1 0 0.512652 10.983699 -0.889366 43 1 0 -1.563613 11.555346 0.430266 44 1 0 -0.969560 11.061137 4.855777 45 1 0 -0.295171 10.072933 6.166294 46 1 0 -0.483394 6.483235 3.642199 47 1 0 -2.259516 6.476106 3.593539 48 1 0 -1.340549 7.402894 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629170 4.240706 4.790768 0.000000 5 N 5.404238 3.887239 5.496630 2.813313 0.000000 6 N 5.880677 5.185555 6.094931 3.050197 1.348895 7 N 7.594312 5.326678 5.334369 4.375101 2.190194 8 N 2.554237 5.227238 7.407091 2.741120 4.327964 9 N 9.347171 12.623644 13.060706 8.942831 10.043751 10 C 7.166397 5.842779 5.956366 3.969749 2.078860 11 C 6.565024 4.021490 5.004106 3.712091 1.346330 12 C 4.052361 3.010396 5.788333 2.423202 1.440328 13 C 4.016550 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830028 15 C 3.745345 3.807492 5.653682 2.938094 5.021351 16 C 1.737269 4.195225 7.175795 2.927355 4.236827 17 C 1.715935 6.290645 9.527331 4.953482 5.854221 18 C 2.542637 6.303959 8.767373 4.042034 5.266845 19 C 8.187103 11.508044 12.167955 7.909057 9.045443 20 C 3.981205 7.579406 9.442988 4.702162 5.955626 21 C 4.702656 8.660633 10.779946 6.014853 6.926561 22 C 6.077075 9.883169 11.561184 6.894399 7.827714 23 C 6.762003 10.152060 11.140782 6.697969 7.882040 24 C 6.290518 9.251552 9.851674 5.549014 7.041929 25 C 4.973160 7.936326 8.932664 4.418858 6.031315 26 C 5.250956 2.377754 3.626516 2.353827 2.971198 27 C 6.422947 3.628302 2.350528 2.641933 3.577590 28 C 7.600970 4.084810 1.343788 4.028586 4.582854 29 C 7.841918 3.621063 2.353818 4.940722 5.064342 30 C 6.917150 2.347579 3.612445 4.792432 4.653301 31 C 5.584536 1.357130 4.071725 3.680850 3.646241 32 H 7.950028 6.917079 6.590190 4.692643 3.120632 33 H 6.755093 3.411743 4.766448 4.193421 2.135012 34 H 4.103581 4.773862 5.744242 0.976776 3.184117 35 H 2.854103 2.261194 6.240963 3.359508 4.114245 36 H 2.453039 7.201812 10.606797 6.015208 6.773016 37 H 4.428905 8.665768 11.306510 6.516432 7.169642 38 H 6.780368 10.743934 12.600875 7.913696 8.667909 39 H 7.116239 9.698051 9.693755 5.743791 7.382680 40 H 4.909276 7.322504 7.941125 3.581900 5.557767 41 H 6.564034 4.515821 2.594784 2.241726 3.684061 42 H 8.880979 4.509914 2.595691 5.985036 6.027203 43 H 7.355703 2.558905 4.512865 5.762480 5.393349 44 H 4.124476 2.311251 6.104769 3.362980 2.074409 45 H 3.460576 3.835986 6.737297 2.730095 2.041769 46 H 4.225125 4.648971 5.544243 2.590450 5.127827 47 H 3.521545 4.385087 6.631423 3.926340 5.936538 48 H 4.645033 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383814 6.348824 0.000000 9 N 9.029087 11.077029 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762100 0.000000 11 C 2.204519 1.319944 5.597108 11.187979 2.084516 12 C 2.424593 3.593499 3.340505 9.959583 3.461156 13 C 3.273221 4.333056 2.940468 9.943086 4.231074 14 C 4.589386 5.835222 2.469042 10.024014 5.680773 15 C 5.696764 6.822400 3.159801 10.332138 6.695199 16 C 4.677201 6.377214 1.303263 8.881318 5.934401 17 C 5.943383 7.970646 2.304699 7.761209 7.263694 18 C 5.150918 7.275416 1.375945 6.857772 6.449176 19 C 8.095797 10.207905 6.473313 1.162879 8.917733 20 C 5.511321 7.742274 2.454619 5.390909 6.720176 21 C 6.393239 8.655109 3.724015 4.831617 7.565446 22 C 7.106686 9.356614 4.867430 3.508648 8.162097 23 C 7.044799 9.230726 5.076137 2.592529 7.992436 24 C 6.250243 8.375600 4.238423 3.511323 7.190650 25 C 5.433333 7.592227 2.857608 4.834383 6.514175 26 C 3.988639 4.244571 4.400542 11.270058 4.569795 27 C 4.324946 4.252570 5.167484 11.428359 4.621464 28 C 5.398134 4.793343 6.522822 12.739968 5.448419 29 C 6.099675 5.293830 7.193016 13.832570 6.152255 30 C 5.866558 5.283106 6.667067 13.710860 6.112852 31 C 4.880963 4.781067 5.333737 12.494649 5.373831 32 H 2.099694 2.149602 6.274285 9.437130 1.081367 33 H 3.231973 2.148492 6.090118 12.139934 3.144864 34 H 3.182520 4.908103 1.902349 8.094361 4.277827 35 H 5.081584 6.101703 3.318345 10.928127 6.122462 36 H 6.804439 8.862817 3.348067 7.720367 8.114251 37 H 6.752562 8.984377 4.064766 5.637615 7.959258 38 H 7.925806 10.163859 5.828667 3.486416 8.952612 39 H 6.529174 8.519987 4.881247 3.491906 7.336523 40 H 5.057387 7.087983 2.508653 5.651563 6.104484 41 H 4.100114 4.290287 4.914599 10.616399 4.393600 42 H 7.039247 6.003040 8.269763 14.831889 6.964423 43 H 6.670863 5.986904 7.427306 14.625823 6.902128 44 H 3.257205 3.977301 4.061081 10.898565 4.124785 45 H 2.509432 4.196489 2.737834 9.140758 3.748454 46 H 5.573922 6.819366 2.963683 9.587283 6.547154 47 H 6.605472 7.829785 3.475022 10.541226 7.670728 48 H 6.033846 6.809995 4.161061 11.277628 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552397 1.532928 0.000000 16 C 5.406633 2.952258 2.506222 1.501652 2.481448 17 C 7.152572 4.730154 4.783378 3.914721 4.694302 18 C 6.595217 4.327884 4.230246 3.663204 4.348721 19 C 10.230337 8.882769 8.860129 8.893531 9.232957 20 C 7.284062 5.294501 5.230217 4.917838 5.467514 21 C 8.259705 6.318184 6.466216 6.131147 6.767433 22 C 9.124380 7.394782 7.527895 7.325642 7.875344 23 C 9.120614 7.595174 7.562613 7.517964 7.907178 24 C 8.244774 6.768533 6.539473 6.571778 6.834374 25 C 7.283704 5.577571 5.289793 5.211593 5.526849 26 C 3.187778 2.501882 1.520215 2.534914 3.003670 27 C 3.530551 3.554585 2.528350 3.632796 3.691467 28 C 4.168898 4.687581 3.803897 4.786315 4.704177 29 C 4.503644 5.044318 4.345678 5.136569 5.145629 30 C 4.233929 4.364592 3.844057 4.426539 4.674102 31 C 3.585346 3.091979 2.557175 3.118695 3.630327 32 H 3.128483 4.447562 5.156849 6.582596 7.538694 33 H 1.080761 2.852962 3.508398 4.808384 5.814936 34 H 4.295597 2.645908 1.921542 2.493251 3.074587 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073343 5.684218 5.842370 4.953422 5.699921 37 H 8.504913 6.461464 6.755471 6.299471 7.055879 38 H 9.958013 8.250098 8.488250 8.260479 8.862087 39 H 8.496028 7.238740 6.887868 7.048134 7.168475 40 H 6.745948 5.109826 4.582092 4.582228 4.738103 41 H 3.809759 3.794614 2.720034 3.876126 3.841093 42 H 5.328231 6.089083 5.429933 6.190919 6.118173 43 H 4.911566 5.047599 4.693958 5.099724 5.387773 44 H 2.743726 1.090947 2.192590 2.822935 4.235049 45 H 3.313024 1.091353 2.182444 2.746396 4.181841 46 H 5.960954 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217204 6.712439 27 C 4.871201 7.219545 6.525793 10.442677 7.322248 28 C 6.131965 8.520190 7.885137 11.776857 8.707320 29 C 6.577224 8.976024 8.528786 12.829391 9.503759 30 C 5.863394 8.196858 7.934524 12.654994 9.048683 31 C 4.511671 6.824617 6.573916 11.416460 7.715003 32 H 6.717554 7.858968 6.955251 8.688558 7.011035 33 H 5.681828 7.573860 7.147673 11.152989 7.986326 34 H 2.438420 4.158143 3.134367 7.031791 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824675 2.748182 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674089 6.856976 42 H 7.645509 10.047786 9.609153 13.845684 10.576905 43 H 6.507030 8.756781 8.636390 13.551738 9.826345 44 H 3.372595 5.092171 4.961938 9.806326 6.069310 45 H 2.548818 3.861788 3.477728 8.049283 4.410261 46 H 2.756492 4.803651 4.175085 8.525117 5.056948 47 H 2.704896 4.535587 4.423417 9.433449 5.598570 48 H 3.435119 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007539 8.961580 7.862377 6.660562 27 C 8.639125 9.535581 9.288869 8.078750 7.007696 28 C 10.025488 10.920457 10.649295 9.419002 8.374431 29 C 10.786255 11.782317 11.638440 10.462436 9.334676 30 C 10.268264 11.367146 11.386866 10.303469 9.083364 31 C 8.911378 10.036435 10.117920 9.085118 7.830573 32 H 7.761400 8.185143 7.909294 7.165212 6.686187 33 H 8.994878 9.944503 9.993470 9.095111 8.052687 34 H 5.046308 5.933753 5.780069 4.672035 3.486333 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190139 8.970348 8.591791 7.330644 6.363151 42 H 11.865143 12.848919 12.675955 11.480415 10.375950 43 H 10.999973 12.151717 12.254730 11.216862 9.963318 44 H 7.014828 8.169437 8.490483 7.730040 6.501697 45 H 5.329019 6.429452 6.741465 6.042628 4.859330 46 H 6.421428 7.399884 7.262372 6.094700 4.867630 47 H 6.813357 7.961422 8.092909 7.109040 5.797972 48 H 7.821817 8.914313 8.894376 7.769380 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541927 5.454294 6.250327 7.045527 7.114166 33 H 3.003856 3.439688 3.809137 3.825683 3.427339 34 H 3.193489 3.610490 4.997585 5.877847 5.633200 35 H 2.759085 4.045833 5.007391 5.058870 4.098646 36 H 7.272078 8.294957 9.591127 10.017105 9.193431 37 H 8.274157 9.081164 10.453923 11.100048 10.457227 38 H 9.982895 10.554100 11.939666 12.772526 12.313095 39 H 8.090890 8.121508 9.406844 10.543298 10.526777 40 H 5.850897 6.085939 7.431127 8.438515 8.276097 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959726 4.887286 4.937919 4.012284 45 H 3.452595 4.467016 5.684714 6.104647 5.407507 46 H 3.330279 3.687992 4.792463 5.498563 5.264549 47 H 4.011965 4.752239 5.686138 6.010541 5.442430 48 H 2.666320 3.208605 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985632 4.160224 0.000000 34 H 4.430153 4.904160 4.871768 0.000000 35 H 2.818478 7.099683 4.746424 3.496033 0.000000 36 H 7.823066 8.658686 8.503194 5.196759 5.216681 37 H 9.077259 8.223381 9.177905 5.574802 6.812900 38 H 10.968042 8.931085 10.784756 6.955770 8.937266 39 H 9.386370 7.220481 9.367270 4.969302 8.062796 40 H 7.080908 6.347663 7.469340 2.716941 5.603336 41 H 3.370826 5.078896 4.003738 3.170883 4.529640 42 H 3.392104 7.810203 4.588060 6.932723 6.068788 43 H 2.137154 7.923262 3.976931 6.554193 4.568839 44 H 2.783451 5.160957 2.709676 3.634153 2.581678 45 H 4.090475 4.596333 3.803752 2.544769 3.047869 46 H 4.263417 7.280267 6.127752 2.638599 3.063296 47 H 4.439474 8.510898 6.752208 3.891691 2.521596 48 H 3.086875 7.768242 5.615346 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326250 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194096 8.743696 10.009847 7.271406 5.399495 42 H 11.085381 12.184607 13.843437 11.519457 9.460391 43 H 9.704466 11.105260 13.066678 11.492370 9.196636 44 H 5.979352 7.016373 8.971311 8.255891 6.075105 45 H 4.761624 5.418995 7.242092 6.629241 4.570246 46 H 5.819869 6.867586 8.431888 6.314234 3.971988 47 H 5.435431 7.015252 8.902933 7.514353 5.115259 48 H 6.733476 8.114480 9.912033 8.024168 5.638477 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933769 4.492470 0.000000 45 H 4.541884 7.159917 6.058755 1.774487 0.000000 46 H 3.526080 6.463850 6.099975 4.760915 4.392314 47 H 4.919926 6.935398 6.024056 4.927448 4.838893 48 H 3.562830 5.198340 4.597861 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695315384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151546015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000008 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1355 727. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000286 -0.000003207 -0.000002216 2 9 -0.000000237 -0.000001579 -0.000000893 3 9 0.000002534 0.000003084 0.000001518 4 8 0.000000731 0.000000769 0.000000593 5 7 -0.000002054 0.000000723 0.000000993 6 7 -0.000002436 0.000001576 0.000001686 7 7 -0.000002963 0.000002364 0.000002485 8 7 0.000000315 -0.000001005 -0.000000849 9 7 -0.000000201 0.000001643 0.000001282 10 6 -0.000002667 0.000002299 0.000002336 11 6 -0.000002511 0.000001396 0.000001483 12 6 -0.000001499 -0.000000341 0.000000038 13 6 0.000000207 -0.000000121 -0.000000234 14 6 0.000000862 -0.000001267 -0.000001137 15 6 0.000002544 -0.000001050 -0.000001379 16 6 0.000000401 -0.000001726 -0.000001275 17 6 -0.000000475 -0.000002882 -0.000001937 18 6 -0.000000045 -0.000001585 -0.000001002 19 6 -0.000000510 0.000001197 0.000000618 20 6 -0.000000139 -0.000000900 -0.000000631 21 6 -0.000000985 -0.000001419 -0.000000753 22 6 -0.000000932 -0.000000810 -0.000000312 23 6 -0.000000117 0.000000392 0.000000407 24 6 0.000000587 0.000000947 0.000000621 25 6 0.000000634 0.000000249 0.000000046 26 6 0.000000519 0.000000448 -0.000000021 27 6 0.000001416 0.000001554 0.000000705 28 6 0.000001795 0.000001949 0.000000918 29 6 0.000001450 0.000001252 0.000000493 30 6 0.000000762 0.000000031 -0.000000120 31 6 0.000000360 -0.000000449 -0.000000328 32 1 -0.000003144 0.000003127 0.000003017 33 1 -0.000002202 0.000000903 0.000001281 34 1 0.000000671 0.000000448 0.000000282 35 1 0.000000461 -0.000001986 -0.000001530 36 1 -0.000000957 -0.000003530 -0.000002198 37 1 -0.000001696 -0.000002315 -0.000001191 38 1 -0.000001718 -0.000001133 -0.000000391 39 1 0.000001213 0.000001868 0.000000963 40 1 0.000001296 0.000000660 0.000000151 41 1 0.000001667 0.000002135 0.000001037 42 1 0.000001779 0.000001583 0.000000654 43 1 0.000000452 -0.000000564 -0.000000508 44 1 -0.000001924 -0.000001051 -0.000000274 45 1 -0.000001808 -0.000000684 -0.000000076 46 1 0.000002937 -0.000000306 -0.000000972 47 1 0.000002998 -0.000001886 -0.000002085 48 1 0.000002918 -0.000000801 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001492 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 0.000000061 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= -5.82D-11 DEPred=-1.00D-11 R= 5.80D+00 Trust test= 5.80D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.34097475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87300 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 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D103 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-8.689525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974784 6.693968 2 9 0 -2.038122 10.787594 2.824726 3 9 0 2.440931 9.512458 0.035156 4 8 0 1.047965 8.396762 4.481095 5 7 0 1.087958 11.138978 5.108306 6 7 0 2.083378 10.848619 5.971062 7 7 0 2.747622 12.428217 4.491598 8 7 0 -0.526358 7.362089 6.472250 9 7 0 3.815198 4.285638 11.925239 10 6 0 3.051675 11.648953 5.561517 11 6 0 1.503452 12.072347 4.231499 12 6 0 -0.148069 10.400033 5.135558 13 6 0 -0.088706 9.166189 4.191893 14 6 0 -1.387575 8.313197 4.362779 15 6 0 -1.368411 7.090123 3.438878 16 6 0 -1.515885 7.867164 5.790907 17 6 0 -2.201044 7.295000 8.054200 18 6 0 -0.886087 7.039119 7.760470 19 6 0 3.019302 4.756740 11.220327 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087297 6.431092 10.051185 22 6 0 0.859965 5.870661 10.893296 23 6 0 2.038730 5.334202 10.354926 24 6 0 2.256684 5.368035 8.970778 25 6 0 1.300312 5.927632 8.137039 26 6 0 0.048403 9.649375 2.757046 27 6 0 1.189583 9.340259 2.017442 28 6 0 1.330588 9.824670 0.724669 29 6 0 0.366463 10.621253 0.122431 30 6 0 -0.777359 10.936653 0.850040 31 6 0 -0.915588 10.450056 2.140775 32 1 0 4.011481 11.675306 6.058944 33 1 0 0.873591 12.455474 3.441225 34 1 0 0.878918 7.970450 5.343518 35 1 0 -2.246653 8.942991 4.115824 36 1 0 -2.738724 7.101007 8.971615 37 1 0 -0.983949 6.867172 10.480745 38 1 0 0.700993 5.852516 11.966628 39 1 0 3.171288 4.953783 8.558880 40 1 0 1.460948 5.950299 7.064523 41 1 0 1.965233 8.729716 2.462898 42 1 0 0.512642 10.983706 -0.889365 43 1 0 -1.563615 11.555357 0.430278 44 1 0 -0.969551 11.061134 4.855778 45 1 0 -0.295161 10.072928 6.166294 46 1 0 -0.483403 6.483233 3.642195 47 1 0 -2.259525 6.476112 3.593537 48 1 0 -1.340556 7.402898 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629174 4.240704 4.790773 0.000000 5 N 5.404247 3.887234 5.496632 2.813316 0.000000 6 N 5.880689 5.185549 6.094928 3.050194 1.348895 7 N 7.594321 5.326673 5.334378 4.375108 2.190194 8 N 2.554237 5.227231 7.407096 2.741120 4.327961 9 N 9.347172 12.623633 13.060717 8.942829 10.043738 10 C 7.166409 5.842773 5.956365 3.969750 2.078860 11 C 6.565032 4.021485 5.004117 3.712101 1.346330 12 C 4.052369 3.010390 5.788334 2.423203 1.440328 13 C 4.016554 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439844 3.830028 15 C 3.745340 3.807491 5.653682 2.938094 5.021351 16 C 1.737269 4.195220 7.175797 2.927356 4.236828 17 C 1.715935 6.290640 9.527335 4.953485 5.854228 18 C 2.542637 6.303953 8.767379 4.042036 5.266847 19 C 8.187103 11.508034 12.167966 7.909056 9.045432 20 C 3.981206 7.579398 9.442996 4.702163 5.955624 21 C 4.702655 8.660631 10.779962 6.014863 6.926577 22 C 6.077075 9.883166 11.561200 6.894407 7.827724 23 C 6.762003 10.152050 11.140792 6.697969 7.882031 24 C 6.290519 9.251537 9.851676 5.549004 7.041903 25 C 4.973162 7.936311 8.932664 4.418847 6.031289 26 C 5.250957 2.377753 3.626516 2.353829 2.971198 27 C 6.422949 3.628301 2.350528 2.641936 3.577592 28 C 7.600970 4.084809 1.343788 4.028589 4.582854 29 C 7.841917 3.621063 2.353818 4.940724 5.064341 30 C 6.917148 2.347579 3.612445 4.792433 4.653298 31 C 5.584534 1.357130 4.071725 3.680850 3.646238 32 H 7.950041 6.917072 6.590187 4.692641 3.120632 33 H 6.755098 3.411739 4.766467 4.193433 2.135012 34 H 4.103586 4.773860 5.744247 0.976776 3.184116 35 H 2.854103 2.261190 6.240960 3.359508 4.114245 36 H 2.453039 7.201807 10.606801 6.015212 6.773025 37 H 4.428904 8.665772 11.306532 6.516450 7.169674 38 H 6.780367 10.743934 12.600896 7.913708 8.667929 39 H 7.116241 9.698032 9.693751 5.743773 7.382639 40 H 4.909280 7.322485 7.941116 3.581875 5.557724 41 H 6.564038 4.515820 2.594784 2.241731 3.684066 42 H 8.880976 4.509914 2.595691 5.985039 6.027202 43 H 7.355699 2.558906 4.512865 5.762482 5.393344 44 H 4.124483 2.311243 6.104767 3.362981 2.074409 45 H 3.460587 3.835979 6.737298 2.730095 2.041769 46 H 4.225120 4.648971 5.544245 2.590450 5.127828 47 H 3.521536 4.385085 6.631422 3.926340 5.936539 48 H 4.645027 3.482840 4.929886 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383811 6.348824 0.000000 9 N 9.029072 11.077018 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762086 0.000000 11 C 2.204519 1.319944 5.597108 11.187968 2.084516 12 C 2.424593 3.593499 3.340501 9.959572 3.461156 13 C 3.273219 4.333059 2.940467 9.943082 4.231073 14 C 4.589385 5.835224 2.469042 10.024015 5.680773 15 C 5.696762 6.822404 3.159805 10.332147 6.695199 16 C 4.677203 6.377217 1.303263 8.881318 5.934404 17 C 5.943395 7.970655 2.304699 7.761209 7.263706 18 C 5.150922 7.275420 1.375945 6.857772 6.449181 19 C 8.095784 10.207896 6.473313 1.162879 8.917722 20 C 5.511320 7.742274 2.454619 5.390909 6.720177 21 C 6.393260 8.655130 3.724017 4.831616 7.565469 22 C 7.106701 9.356630 4.867432 3.508647 8.162115 23 C 7.044789 9.230720 5.076138 2.592529 7.992428 24 C 6.250210 8.375574 4.238422 3.511323 7.190618 25 C 5.433301 7.592203 2.857606 4.834383 6.514146 26 C 3.988635 4.244574 4.400542 11.270057 4.569794 27 C 4.324943 4.252578 5.167487 11.428363 4.621463 28 C 5.398130 4.793349 6.522825 12.739974 5.448417 29 C 6.099670 5.293832 7.193016 13.832573 6.152251 30 C 5.866553 5.283105 6.667065 13.710858 6.112847 31 C 4.880958 4.781067 5.333734 12.494644 5.373827 32 H 2.099694 2.149602 6.274284 9.437115 1.081367 33 H 3.231972 2.148492 6.090118 12.139924 3.144864 34 H 3.182514 4.908106 1.902352 8.094358 4.277824 35 H 5.081584 6.101703 3.318344 10.928125 6.122462 36 H 6.804454 8.862828 3.348067 7.720368 8.114266 37 H 6.752603 8.984415 4.064771 5.637614 7.959302 38 H 7.925834 10.163887 5.828669 3.486415 8.952643 39 H 6.529122 8.519943 4.881244 3.491907 7.336469 40 H 5.057332 7.087939 2.508649 5.651562 6.104432 41 H 4.100112 4.290298 4.914604 10.616407 4.393602 42 H 7.039242 6.003042 8.269765 14.831893 6.964419 43 H 6.670857 5.986900 7.427303 14.625819 6.902122 44 H 3.257207 3.977300 4.061075 10.898552 4.124785 45 H 2.509434 4.196489 2.737829 9.140745 3.748456 46 H 5.573919 6.819372 2.963689 9.587295 6.547154 47 H 6.605471 7.829788 3.475027 10.541237 7.670729 48 H 6.033842 6.809998 4.161064 11.277637 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313954 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805032 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952258 2.506223 1.501652 2.481448 17 C 7.152578 4.730159 4.783381 3.914721 4.694299 18 C 6.595220 4.327884 4.230247 3.663205 4.348723 19 C 10.230328 8.882758 8.860126 8.893532 9.232965 20 C 7.284061 5.294497 5.230216 4.917839 5.467519 21 C 8.259720 6.318194 6.466224 6.131150 6.767435 22 C 9.124392 7.394788 7.527900 7.325644 7.875347 23 C 9.120608 7.595165 7.562611 7.517965 7.907186 24 C 8.244751 6.768512 6.539462 6.571777 6.834385 25 C 7.283682 5.577550 5.289782 5.211592 5.526860 26 C 3.187784 2.501881 1.520215 2.534913 3.003670 27 C 3.530562 3.554586 2.528351 3.632796 3.691467 28 C 4.168907 4.687580 3.803897 4.786314 4.704176 29 C 4.503649 5.044316 4.345678 5.136568 5.145629 30 C 4.233930 4.364589 3.844057 4.426537 4.674101 31 C 3.585346 3.091976 2.557173 3.118692 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508407 4.808388 5.814944 34 H 4.295601 2.645907 1.921543 2.493254 3.074592 35 H 4.885646 2.750797 2.170792 1.093455 2.159325 36 H 8.073351 5.684224 5.842373 4.953421 5.699917 37 H 8.504945 6.461488 6.755486 6.299476 7.055877 38 H 9.958035 8.250111 8.488259 8.260483 8.862089 39 H 8.495990 7.238708 6.887851 7.048131 7.168489 40 H 6.745909 5.109791 4.582071 4.582225 4.738119 41 H 3.809772 3.794616 2.720036 3.876127 3.841092 42 H 5.328235 6.089081 5.429933 6.190917 6.118173 43 H 4.911564 5.047594 4.693957 5.099722 5.387773 44 H 2.743723 1.090947 2.192590 2.822934 4.235047 45 H 3.313022 1.091353 2.182444 2.746396 4.181841 46 H 5.960961 4.205223 2.766984 2.164609 1.092196 47 H 6.773835 4.715213 3.508133 2.174146 1.093167 48 H 5.768581 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033515 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217203 6.712439 27 C 4.871202 7.219548 6.525797 10.442682 7.322253 28 C 6.131966 8.520192 7.885140 11.776863 8.707325 29 C 6.577223 8.976024 8.528787 12.829394 9.503761 30 C 5.863391 8.196855 7.934522 12.654992 9.048682 31 C 4.511669 6.824615 6.573914 11.416456 7.715000 32 H 6.717557 7.858981 6.955257 8.688547 7.011037 33 H 5.681830 7.573864 7.147675 11.152982 7.986325 34 H 2.438424 4.158148 3.134371 7.031789 3.726188 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748177 2.727460 4.585512 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673055 3.409293 40 H 3.762712 4.024657 2.679262 4.596059 2.151553 41 H 4.892630 7.118913 6.249193 9.674097 6.856984 42 H 7.645508 10.047785 9.609155 13.845688 10.576907 43 H 6.507026 8.756777 8.636387 13.551733 9.826341 44 H 3.372594 5.092175 4.961936 9.806314 6.069305 45 H 2.548819 3.861795 3.477728 8.049271 4.410256 46 H 2.756493 4.803649 4.175088 8.525128 5.056954 47 H 2.704896 4.535582 4.423419 9.433460 5.598576 48 H 3.435119 5.728400 5.400114 10.195732 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973721 9.007546 8.961579 7.862369 6.660553 27 C 8.639137 9.535593 9.288874 8.078747 7.007692 28 C 10.025501 10.920469 10.649301 9.419000 8.374428 29 C 10.786265 11.782326 11.638443 10.462432 9.334671 30 C 10.268269 11.367150 11.386865 10.303461 9.083356 31 C 8.911382 10.036437 10.117917 9.085108 7.830563 32 H 7.761427 8.185165 7.909286 7.165176 6.686155 33 H 8.994890 9.944512 9.993464 9.095092 8.052669 34 H 5.046318 5.933760 5.780067 4.672025 3.486321 35 H 6.797129 8.063771 8.385359 7.525353 6.151708 36 H 2.940123 4.261123 5.278183 5.287466 4.288023 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190155 8.970364 8.591800 7.330644 6.363149 42 H 11.865153 12.848928 12.675959 11.480412 10.375947 43 H 10.999975 12.151718 12.254726 11.216853 9.963309 44 H 7.014835 8.169441 8.490473 7.730019 6.501676 45 H 5.329029 6.429457 6.741455 6.042604 4.859305 46 H 6.421431 7.399889 7.262382 6.094715 4.867644 47 H 6.813355 7.961423 8.092919 7.109057 5.797988 48 H 7.821819 8.914317 8.894383 7.769390 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454291 6.250322 7.045521 7.114160 33 H 3.003869 3.439706 3.809154 3.825695 3.427345 34 H 3.193491 3.610494 4.997589 5.877850 5.633202 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272079 8.294961 9.591129 10.017105 9.193429 37 H 8.274173 9.081184 10.453941 11.100063 10.457239 38 H 9.982906 10.554116 11.939683 12.772539 12.313103 39 H 8.090876 8.121498 9.406837 10.543288 10.526764 40 H 5.850880 6.085925 7.431116 8.438504 8.276082 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937915 4.012278 45 H 3.452594 4.467017 5.684714 6.104645 5.407504 46 H 3.330279 3.687994 4.792464 5.498565 5.264550 47 H 4.011964 4.752238 5.686137 6.010540 5.442428 48 H 2.666318 3.208603 3.972329 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985638 4.160225 0.000000 34 H 4.430154 4.904156 4.871775 0.000000 35 H 2.818474 7.099683 4.746424 3.496035 0.000000 36 H 7.823064 8.658703 8.503197 5.196765 5.216680 37 H 9.077270 8.223430 9.177931 5.574818 6.812904 38 H 10.968049 8.931122 10.784773 6.955781 8.937268 39 H 9.386354 7.220421 9.367239 4.969285 8.062791 40 H 7.080892 6.347606 7.469309 2.716914 5.603332 41 H 3.370826 5.078895 4.003758 3.170888 4.529639 42 H 3.392104 7.810197 4.588071 6.932727 6.068784 43 H 2.137154 7.923255 3.976932 6.554194 4.568835 44 H 2.783446 5.160958 2.709671 3.634152 2.581676 45 H 4.090472 4.596336 3.803749 2.544767 3.047869 46 H 4.263417 7.280266 6.127763 2.638604 3.063296 47 H 4.439473 8.510897 6.752214 3.891697 2.521596 48 H 3.086875 7.768238 5.615355 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326239 0.000000 38 H 4.728687 2.465036 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753775 4.299855 4.961625 2.480204 0.000000 41 H 8.194102 8.743718 10.009868 7.271398 5.399482 42 H 11.085381 12.184623 13.843451 11.519449 9.460380 43 H 9.704461 11.105268 13.066683 11.492356 9.196622 44 H 5.979356 7.016393 8.971321 8.255861 6.075073 45 H 4.761633 5.419021 7.242104 6.629207 4.570208 46 H 5.819866 6.867585 8.431891 6.314252 3.972008 47 H 5.435425 7.015244 8.902931 7.514376 5.115284 48 H 6.733473 8.114481 9.912036 8.024180 5.638490 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933764 4.492463 0.000000 45 H 4.541887 7.159915 6.058750 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392314 47 H 4.919925 6.935397 6.024055 4.927445 4.838894 48 H 3.562827 5.198339 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695682367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151913171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000219 -0.000003292 -0.000002199 2 9 -0.000000505 -0.000001463 -0.000001052 3 9 0.000002482 0.000003101 0.000001563 4 8 0.000000698 0.000000968 0.000000238 5 7 -0.000002146 0.000000813 0.000001114 6 7 -0.000002345 0.000001265 0.000001576 7 7 -0.000002816 0.000002344 0.000002303 8 7 0.000000506 -0.000000977 -0.000000795 9 7 -0.000000322 0.000001649 0.000001185 10 6 -0.000003033 0.000002530 0.000002422 11 6 -0.000002280 0.000001266 0.000001509 12 6 -0.000001450 -0.000000387 0.000000198 13 6 0.000000246 -0.000000068 -0.000000018 14 6 0.000000900 -0.000001326 -0.000001090 15 6 0.000002534 -0.000001070 -0.000001388 16 6 0.000000280 -0.000001693 -0.000001342 17 6 -0.000000586 -0.000002786 -0.000001821 18 6 -0.000000228 -0.000001629 -0.000001119 19 6 -0.000000057 0.000001047 0.000000984 20 6 -0.000000188 -0.000000919 -0.000000585 21 6 -0.000001031 -0.000001394 -0.000000659 22 6 -0.000001077 -0.000000716 -0.000000246 23 6 -0.000000297 0.000000432 0.000000340 24 6 0.000000635 0.000000903 0.000000432 25 6 0.000000684 0.000000251 -0.000000028 26 6 0.000000842 0.000000264 0.000000168 27 6 0.000001419 0.000001524 0.000000722 28 6 0.000001795 0.000001963 0.000000888 29 6 0.000001483 0.000001191 0.000000513 30 6 0.000000735 0.000000045 -0.000000196 31 6 0.000000404 -0.000000307 -0.000000398 32 1 -0.000003195 0.000003146 0.000003010 33 1 -0.000002255 0.000000940 0.000001190 34 1 0.000000462 0.000000565 0.000000161 35 1 0.000000481 -0.000002013 -0.000001508 36 1 -0.000000897 -0.000003522 -0.000002267 37 1 -0.000001648 -0.000002280 -0.000001213 38 1 -0.000001677 -0.000001125 -0.000000365 39 1 0.000001258 0.000001806 0.000000971 40 1 0.000001272 0.000000635 0.000000098 41 1 0.000001714 0.000002107 0.000001102 42 1 0.000001775 0.000001577 0.000000682 43 1 0.000000442 -0.000000565 -0.000000504 44 1 -0.000001833 -0.000001013 -0.000000207 45 1 -0.000001826 -0.000000741 -0.000000023 46 1 0.000002966 -0.000000333 -0.000000967 47 1 0.000002986 -0.000001900 -0.000002080 48 1 0.000002915 -0.000000811 -0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001491 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 0.000000058 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 1.00D-11 DEPred=-8.69D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.77622498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 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2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.082655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974791 6.693972 2 9 0 -2.038127 10.787589 2.824715 3 9 0 2.440942 9.512461 0.035167 4 8 0 1.047965 8.396770 4.481099 5 7 0 1.087949 11.138986 5.108307 6 7 0 2.083366 10.848634 5.971069 7 7 0 2.747612 12.428223 4.491597 8 7 0 -0.526357 7.362088 6.472250 9 7 0 3.815196 4.285618 11.925231 10 6 0 3.051662 11.648969 5.561524 11 6 0 1.503445 12.072348 4.231494 12 6 0 -0.148076 10.400037 5.135559 13 6 0 -0.088708 9.166193 4.191895 14 6 0 -1.387574 8.313196 4.362780 15 6 0 -1.368405 7.090121 3.438880 16 6 0 -1.515885 7.867165 5.790908 17 6 0 -2.201040 7.295007 8.054203 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019301 4.756725 11.220320 20 6 0 0.115068 6.461040 8.663560 21 6 0 -0.087283 6.431110 10.051186 22 6 0 0.859978 5.870675 10.893296 23 6 0 2.038730 5.334192 10.354921 24 6 0 2.256673 5.368006 8.970771 25 6 0 1.300301 5.927607 8.137033 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189588 9.340263 2.017448 28 6 0 1.330595 9.824671 0.724675 29 6 0 0.366470 10.621249 0.122431 30 6 0 -0.777356 10.936647 0.850034 31 6 0 -0.915588 10.450053 2.140770 32 1 0 4.011465 11.675328 6.058955 33 1 0 0.873587 12.455468 3.441214 34 1 0 0.878916 7.970455 5.343520 35 1 0 -2.246654 8.942987 4.115823 36 1 0 -2.738719 7.101016 8.971620 37 1 0 -0.983925 6.867210 10.480748 38 1 0 0.701015 5.852546 11.966629 39 1 0 3.171267 4.953735 8.558870 40 1 0 1.460928 5.950260 7.064515 41 1 0 1.965238 8.729724 2.462909 42 1 0 0.512651 10.983700 -0.889365 43 1 0 -1.563613 11.555347 0.430268 44 1 0 -0.969559 11.061136 4.855778 45 1 0 -0.295168 10.072933 6.166295 46 1 0 -0.483395 6.483235 3.642199 47 1 0 -2.259517 6.476107 3.593539 48 1 0 -1.340549 7.402895 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240706 4.790769 0.000000 5 N 5.404239 3.887238 5.496629 2.813314 0.000000 6 N 5.880680 5.185554 6.094929 3.050197 1.348895 7 N 7.594313 5.326675 5.334368 4.375103 2.190194 8 N 2.554237 5.227238 7.407092 2.741120 4.327965 9 N 9.347171 12.623644 13.060707 8.942831 10.043752 10 C 7.166399 5.842777 5.956364 3.969750 2.078860 11 C 6.565025 4.021487 5.004107 3.712093 1.346330 12 C 4.052362 3.010396 5.788333 2.423202 1.440328 13 C 4.016550 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439843 3.830028 15 C 3.745345 3.807492 5.653682 2.938094 5.021351 16 C 1.737269 4.195225 7.175795 2.927355 4.236827 17 C 1.715935 6.290645 9.527331 4.953483 5.854223 18 C 2.542637 6.303959 8.767374 4.042034 5.266847 19 C 8.187103 11.508044 12.167957 7.909058 9.045445 20 C 3.981205 7.579406 9.442989 4.702163 5.955628 21 C 4.702655 8.660634 10.779948 6.014855 6.926566 22 C 6.077075 9.883169 11.561185 6.894401 7.827717 23 C 6.762003 10.152059 11.140783 6.697969 7.882042 24 C 6.290518 9.251551 9.851674 5.549013 7.041928 25 C 4.973161 7.936325 8.932663 4.418857 6.031314 26 C 5.250956 2.377754 3.626516 2.353827 2.971197 27 C 6.422947 3.628302 2.350528 2.641933 3.577589 28 C 7.600970 4.084810 1.343788 4.028586 4.582853 29 C 7.841918 3.621063 2.353818 4.940722 5.064341 30 C 6.917150 2.347579 3.612445 4.792432 4.653299 31 C 5.584536 1.357130 4.071725 3.680850 3.646240 32 H 7.950031 6.917077 6.590187 4.692644 3.120632 33 H 6.755092 3.411739 4.766451 4.193423 2.135012 34 H 4.103581 4.773862 5.744242 0.976776 3.184118 35 H 2.854103 2.261194 6.240962 3.359508 4.114245 36 H 2.453039 7.201812 10.606798 6.015209 6.773018 37 H 4.428905 8.665769 11.306513 6.516435 7.169648 38 H 6.780368 10.743935 12.600877 7.913697 8.667914 39 H 7.116239 9.698049 9.693754 5.743789 7.382677 40 H 4.909277 7.322502 7.941123 3.581897 5.557764 41 H 6.564034 4.515821 2.594784 2.241726 3.684061 42 H 8.880978 4.509914 2.595691 5.985036 6.027202 43 H 7.355702 2.558905 4.512865 5.762480 5.393347 44 H 4.124475 2.311251 6.104769 3.362980 2.074409 45 H 3.460578 3.835987 6.737296 2.730094 2.041769 46 H 4.225124 4.648972 5.544243 2.590450 5.127827 47 H 3.521544 4.385087 6.631423 3.926340 5.936539 48 H 4.645032 3.482839 4.929887 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383816 6.348826 0.000000 9 N 9.029089 11.077033 7.618973 0.000000 10 C 1.321310 1.358097 5.657649 9.762104 0.000000 11 C 2.204519 1.319944 5.597109 11.187982 2.084516 12 C 2.424593 3.593499 3.340505 9.959582 3.461156 13 C 3.273221 4.333056 2.940468 9.943086 4.231074 14 C 4.589386 5.835222 2.469042 10.024014 5.680773 15 C 5.696764 6.822400 3.159801 10.332139 6.695200 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943387 7.970648 2.304699 7.761209 7.263698 18 C 5.150921 7.275419 1.375945 6.857772 6.449180 19 C 8.095799 10.207909 6.473313 1.162879 8.917737 20 C 5.511324 7.742277 2.454619 5.390909 6.720180 21 C 6.393245 8.655116 3.724015 4.831616 7.565453 22 C 7.106692 9.356621 4.867431 3.508648 8.162104 23 C 7.044801 9.230730 5.076137 2.592529 7.992440 24 C 6.250243 8.375601 4.238423 3.511323 7.190651 25 C 5.433332 7.592228 2.857607 4.834383 6.514176 26 C 3.988637 4.244570 4.400542 11.270058 4.569794 27 C 4.324944 4.252570 5.167485 11.428359 4.621463 28 C 5.398131 4.793342 6.522822 12.739968 5.448417 29 C 6.099673 5.293827 7.193016 13.832570 6.152252 30 C 5.866556 5.283103 6.667067 13.710860 6.112848 31 C 4.880961 4.781065 5.333737 12.494648 5.373828 32 H 2.099694 2.149602 6.274287 9.437135 1.081367 33 H 3.231973 2.148492 6.090118 12.139936 3.144864 34 H 3.182520 4.908106 1.902350 8.094361 4.277829 35 H 5.081584 6.101703 3.318345 10.928127 6.122462 36 H 6.804443 8.862820 3.348067 7.720367 8.114256 37 H 6.752571 8.984385 4.064767 5.637615 7.959268 38 H 7.925814 10.163867 5.828667 3.486416 8.952621 39 H 6.529171 8.519986 4.881247 3.491906 7.336521 40 H 5.057383 7.087981 2.508653 5.651563 6.104482 41 H 4.100112 4.290289 4.914599 10.616400 4.393600 42 H 7.039244 6.003037 8.269764 14.831890 6.964419 43 H 6.670860 5.986900 7.427306 14.625823 6.902124 44 H 3.257205 3.977301 4.061079 10.898563 4.124785 45 H 2.509432 4.196489 2.737834 9.140757 3.748454 46 H 5.573922 6.819367 2.963683 9.587284 6.547155 47 H 6.605473 7.829786 3.475022 10.541226 7.670729 48 H 6.033845 6.809995 4.161061 11.277628 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952258 2.506223 1.501652 2.481447 17 C 7.152573 4.730154 4.783379 3.914721 4.694301 18 C 6.595219 4.327884 4.230246 3.663204 4.348721 19 C 10.230339 8.882768 8.860129 8.893531 9.232957 20 C 7.284064 5.294501 5.230217 4.917838 5.467514 21 C 8.259709 6.318186 6.466218 6.131148 6.767433 22 C 9.124385 7.394784 7.527896 7.325642 7.875344 23 C 9.120616 7.595173 7.562613 7.517964 7.907179 24 C 8.244774 6.768531 6.539472 6.571778 6.834375 25 C 7.283704 5.577569 5.289792 5.211593 5.526850 26 C 3.187778 2.501882 1.520215 2.534914 3.003670 27 C 3.530552 3.554585 2.528351 3.632796 3.691467 28 C 4.168898 4.687581 3.803897 4.786315 4.704177 29 C 4.503643 5.044318 4.345678 5.136569 5.145629 30 C 4.233927 4.364592 3.844057 4.426539 4.674102 31 C 3.585344 3.091979 2.557174 3.118695 3.630328 32 H 3.128483 4.447562 5.156849 6.582596 7.538695 33 H 1.080761 2.852962 3.508399 4.808383 5.814936 34 H 4.295599 2.645908 1.921542 2.493251 3.074587 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073345 5.684219 5.842370 4.953422 5.699920 37 H 8.504919 6.461468 6.755473 6.299472 7.055878 38 H 9.958019 8.250100 8.488251 8.260480 8.862087 39 H 8.496026 7.238736 6.887866 7.048133 7.168476 40 H 6.745945 5.109822 4.582089 4.582227 4.738105 41 H 3.809761 3.794614 2.720034 3.876126 3.841093 42 H 5.328229 6.089083 5.429933 6.190919 6.118173 43 H 4.911563 5.047598 4.693958 5.099724 5.387773 44 H 2.743726 1.090947 2.192590 2.822935 4.235049 45 H 3.313024 1.091353 2.182444 2.746396 4.181841 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217204 6.712439 27 C 4.871201 7.219545 6.525793 10.442677 7.322248 28 C 6.131965 8.520190 7.885137 11.776857 8.707320 29 C 6.577224 8.976024 8.528786 12.829392 9.503759 30 C 5.863393 8.196858 7.934524 12.654994 9.048684 31 C 4.511671 6.824617 6.573916 11.416460 7.715003 32 H 6.717556 7.858973 6.955255 8.688564 7.011040 33 H 5.681827 7.573860 7.147674 11.152991 7.986327 34 H 2.438421 4.158144 3.134368 7.031791 3.726187 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118908 6.249187 9.674090 6.856977 42 H 7.645509 10.047786 9.609154 13.845685 10.576905 43 H 6.507029 8.756781 8.636390 13.551737 9.826344 44 H 3.372594 5.092170 4.961937 9.806324 6.069309 45 H 2.548819 3.861789 3.477729 8.049282 4.410261 46 H 2.756492 4.803651 4.175085 8.525118 5.056948 47 H 2.704896 4.535586 4.423417 9.433450 5.598570 48 H 3.435119 5.728402 5.400112 10.195725 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961580 7.862376 6.660561 27 C 8.639126 9.535583 9.288870 8.078749 7.007695 28 C 10.025490 10.920458 10.649296 9.419001 8.374430 29 C 10.786257 11.782319 11.638440 10.462435 9.334676 30 C 10.268265 11.367147 11.386866 10.303468 9.083364 31 C 8.911379 10.036436 10.117920 9.085117 7.830572 32 H 7.761409 8.185152 7.909300 7.165213 6.686188 33 H 8.994881 9.944506 9.993472 9.095111 8.052687 34 H 5.046310 5.933755 5.780069 4.672034 3.486332 35 H 6.797128 8.063771 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190141 8.970350 8.591792 7.330644 6.363150 42 H 11.865145 12.848920 12.675955 11.480414 10.375950 43 H 10.999974 12.151717 12.254730 11.216861 9.963317 44 H 7.014828 8.169437 8.490481 7.730037 6.501694 45 H 5.329021 6.429453 6.741464 6.042625 4.859327 46 H 6.421428 7.399884 7.262373 6.094701 4.867631 47 H 6.813356 7.961421 8.092909 7.109042 5.797973 48 H 7.821817 8.914313 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454292 6.250324 7.045523 7.114163 33 H 3.003857 3.439691 3.809139 3.825683 3.427338 34 H 3.193489 3.610491 4.997586 5.877847 5.633200 35 H 2.759085 4.045832 5.007391 5.058870 4.098645 36 H 7.272078 8.294958 9.591127 10.017105 9.193431 37 H 8.274159 9.081167 10.453925 11.100050 10.457229 38 H 9.982897 10.554102 11.939668 12.772528 12.313096 39 H 8.090888 8.121507 9.406843 10.543296 10.526775 40 H 5.850895 6.085937 7.431125 8.438514 8.276095 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887287 4.937920 4.012284 45 H 3.452595 4.467016 5.684714 6.104647 5.407508 46 H 3.330279 3.687993 4.792463 5.498563 5.264549 47 H 4.011965 4.752239 5.686138 6.010541 5.442430 48 H 2.666320 3.208605 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985631 4.160224 0.000000 34 H 4.430153 4.904162 4.871770 0.000000 35 H 2.818478 7.099684 4.746422 3.496033 0.000000 36 H 7.823067 8.658691 8.503194 5.196760 5.216681 37 H 9.077261 8.223392 9.177909 5.574804 6.812900 38 H 10.968044 8.931096 10.784760 6.955772 8.937267 39 H 9.386368 7.220479 9.367269 4.969300 8.062795 40 H 7.080906 6.347661 7.469338 2.716938 5.603335 41 H 3.370826 5.078895 4.003742 3.170883 4.529640 42 H 3.392104 7.810199 4.588060 6.932723 6.068788 43 H 2.137154 7.923258 3.976928 6.554193 4.568839 44 H 2.783452 5.160957 2.709675 3.634152 2.581678 45 H 4.090476 4.596334 3.803752 2.544768 3.047870 46 H 4.263417 7.280268 6.127753 2.638599 3.063296 47 H 4.439475 8.510898 6.752207 3.891692 2.521596 48 H 3.086875 7.768241 5.615346 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194096 8.743698 10.009850 7.271405 5.399493 42 H 11.085381 12.184610 13.843439 11.519456 9.460389 43 H 9.704465 11.105261 13.066679 11.492369 9.196634 44 H 5.979351 7.016375 8.971312 8.255888 6.075100 45 H 4.761626 5.418999 7.242094 6.629236 4.570241 46 H 5.819869 6.867585 8.431888 6.314236 3.971990 47 H 5.435430 7.015251 8.902932 7.514355 5.115261 48 H 6.733476 8.114480 9.912033 8.024169 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933770 4.492470 0.000000 45 H 4.541884 7.159917 6.058755 1.774487 0.000000 46 H 3.526080 6.463850 6.099975 4.760915 4.392314 47 H 4.919925 6.935398 6.024056 4.927447 4.838894 48 H 3.562830 5.198340 4.597862 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695000185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151230824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3334 925. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000393 -0.000003196 -0.000002197 2 9 -0.000000219 -0.000001585 -0.000000920 3 9 0.000002530 0.000003084 0.000001523 4 8 0.000000768 0.000000750 0.000000579 5 7 -0.000002077 0.000000672 0.000000977 6 7 -0.000002438 0.000001623 0.000001674 7 7 -0.000002934 0.000002354 0.000002443 8 7 0.000000361 -0.000001068 -0.000000681 9 7 -0.000000221 0.000001655 0.000001262 10 6 -0.000002670 0.000002282 0.000002372 11 6 -0.000002473 0.000001394 0.000001568 12 6 -0.000001465 -0.000000327 0.000000037 13 6 0.000000227 -0.000000132 -0.000000181 14 6 0.000000854 -0.000001256 -0.000001202 15 6 0.000002547 -0.000001054 -0.000001383 16 6 0.000000437 -0.000001740 -0.000001246 17 6 -0.000000424 -0.000002892 -0.000001912 18 6 0.000000005 -0.000001569 -0.000001119 19 6 -0.000000283 0.000001065 0.000000822 20 6 -0.000000162 -0.000000904 -0.000000606 21 6 -0.000001011 -0.000001390 -0.000000890 22 6 -0.000001118 -0.000000722 -0.000000255 23 6 -0.000000172 0.000000424 0.000000329 24 6 0.000000596 0.000000959 0.000000419 25 6 0.000000525 0.000000302 0.000000063 26 6 0.000000531 0.000000430 -0.000000020 27 6 0.000001466 0.000001526 0.000000700 28 6 0.000001839 0.000001921 0.000000935 29 6 0.000001447 0.000001263 0.000000465 30 6 0.000000731 0.000000040 -0.000000114 31 6 0.000000247 -0.000000391 -0.000000294 32 1 -0.000003166 0.000003134 0.000003003 33 1 -0.000002228 0.000000925 0.000001239 34 1 0.000000644 0.000000464 0.000000262 35 1 0.000000437 -0.000001965 -0.000001540 36 1 -0.000000950 -0.000003520 -0.000002234 37 1 -0.000001657 -0.000002326 -0.000001179 38 1 -0.000001692 -0.000001144 -0.000000330 39 1 0.000001259 0.000001837 0.000000978 40 1 0.000001309 0.000000645 0.000000178 41 1 0.000001667 0.000002138 0.000001039 42 1 0.000001785 0.000001586 0.000000641 43 1 0.000000449 -0.000000564 -0.000000509 44 1 -0.000001947 -0.000001029 -0.000000292 45 1 -0.000001821 -0.000000714 -0.000000060 46 1 0.000002951 -0.000000310 -0.000000964 47 1 0.000002988 -0.000001884 -0.000002077 48 1 0.000002918 -0.000000792 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001492 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 0.000000054 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= 5.00D-12 DEPred=-7.08D-12 R=-7.06D-01 Trust test=-7.06D-01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.17117637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.294302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974784 6.693968 2 9 0 -2.038123 10.787593 2.824724 3 9 0 2.440932 9.512459 0.035157 4 8 0 1.047965 8.396763 4.481095 5 7 0 1.087957 11.138979 5.108307 6 7 0 2.083375 10.848620 5.971066 7 7 0 2.747622 12.428215 4.491600 8 7 0 -0.526358 7.362089 6.472250 9 7 0 3.815198 4.285637 11.925238 10 6 0 3.051673 11.648953 5.561521 11 6 0 1.503453 12.072345 4.231499 12 6 0 -0.148070 10.400033 5.135558 13 6 0 -0.088706 9.166189 4.191893 14 6 0 -1.387575 8.313196 4.362779 15 6 0 -1.368410 7.090123 3.438878 16 6 0 -1.515885 7.867164 5.790907 17 6 0 -2.201043 7.295000 8.054200 18 6 0 -0.886086 7.039119 7.760470 19 6 0 3.019302 4.756739 11.220326 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087294 6.431096 10.051185 22 6 0 0.859967 5.870665 10.893296 23 6 0 2.038730 5.334201 10.354926 24 6 0 2.256683 5.368031 8.970777 25 6 0 1.300310 5.927628 8.137038 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017442 28 6 0 1.330588 9.824670 0.724669 29 6 0 0.366464 10.621253 0.122431 30 6 0 -0.777359 10.936652 0.850039 31 6 0 -0.915589 10.450056 2.140774 32 1 0 4.011478 11.675307 6.058950 33 1 0 0.873594 12.455472 3.441223 34 1 0 0.878918 7.970451 5.343518 35 1 0 -2.246653 8.942990 4.115824 36 1 0 -2.738723 7.101007 8.971615 37 1 0 -0.983945 6.867179 10.480745 38 1 0 0.700997 5.852523 11.966628 39 1 0 3.171285 4.953776 8.558878 40 1 0 1.460945 5.950293 7.064521 41 1 0 1.965234 8.729718 2.462899 42 1 0 0.512642 10.983706 -0.889365 43 1 0 -1.563616 11.555356 0.430276 44 1 0 -0.969552 11.061135 4.855777 45 1 0 -0.295164 10.072929 6.166294 46 1 0 -0.483401 6.483234 3.642195 47 1 0 -2.259524 6.476111 3.593537 48 1 0 -1.340555 7.402898 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240704 4.790772 0.000000 5 N 5.404246 3.887235 5.496632 2.813315 0.000000 6 N 5.880686 5.185550 6.094931 3.050195 1.348895 7 N 7.594319 5.326675 5.334377 4.375105 2.190194 8 N 2.554237 5.227232 7.407095 2.741120 4.327961 9 N 9.347172 12.623635 13.060716 8.942830 10.043739 10 C 7.166406 5.842775 5.956367 3.969749 2.078860 11 C 6.565031 4.021487 5.004115 3.712098 1.346330 12 C 4.052368 3.010391 5.788334 2.423203 1.440328 13 C 4.016553 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439844 3.830028 15 C 3.745340 3.807491 5.653682 2.938094 5.021351 16 C 1.737269 4.195221 7.175796 2.927356 4.236827 17 C 1.715935 6.290641 9.527334 4.953485 5.854227 18 C 2.542637 6.303954 8.767378 4.042036 5.266846 19 C 8.187103 11.508035 12.167965 7.909057 9.045433 20 C 3.981206 7.579399 9.442995 4.702163 5.955623 21 C 4.702655 8.660631 10.779960 6.014861 6.926573 22 C 6.077075 9.883165 11.561198 6.894406 7.827720 23 C 6.762003 10.152051 11.140791 6.697969 7.882031 24 C 6.290519 9.251539 9.851676 5.549005 7.041905 25 C 4.973162 7.936313 8.932664 4.418848 6.031291 26 C 5.250957 2.377753 3.626516 2.353829 2.971199 27 C 6.422949 3.628301 2.350528 2.641936 3.577592 28 C 7.600970 4.084809 1.343788 4.028589 4.582855 29 C 7.841917 3.621063 2.353818 4.940724 5.064342 30 C 6.917148 2.347579 3.612445 4.792433 4.653299 31 C 5.584535 1.357130 4.071725 3.680850 3.646240 32 H 7.950038 6.917075 6.590190 4.692641 3.120632 33 H 6.755098 3.411742 4.766462 4.193430 2.135012 34 H 4.103585 4.773860 5.744247 0.976776 3.184116 35 H 2.854103 2.261191 6.240961 3.359508 4.114245 36 H 2.453039 7.201807 10.606800 6.015211 6.773023 37 H 4.428904 8.665771 11.306529 6.516447 7.169667 38 H 6.780367 10.743933 12.600893 7.913706 8.667924 39 H 7.116240 9.698035 9.693752 5.743776 7.382644 40 H 4.909279 7.322488 7.941118 3.581879 5.557729 41 H 6.564037 4.515820 2.594784 2.241730 3.684065 42 H 8.880977 4.509914 2.595691 5.985039 6.027203 43 H 7.355699 2.558906 4.512865 5.762482 5.393346 44 H 4.124483 2.311243 6.104767 3.362981 2.074409 45 H 3.460585 3.835979 6.737298 2.730095 2.041769 46 H 4.225120 4.648971 5.544245 2.590450 5.127828 47 H 3.521537 4.385085 6.631422 3.926340 5.936539 48 H 4.645028 3.482839 4.929886 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348823 0.000000 9 N 9.029072 11.077016 7.618973 0.000000 10 C 1.321310 1.358097 5.657644 9.762084 0.000000 11 C 2.204519 1.319944 5.597107 11.187968 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273220 4.333058 2.940467 9.943082 4.231073 14 C 4.589385 5.835223 2.469042 10.024015 5.680773 15 C 5.696762 6.822403 3.159804 10.332146 6.695199 16 C 4.677201 6.377216 1.303263 8.881318 5.934403 17 C 5.943391 7.970652 2.304699 7.761209 7.263703 18 C 5.150919 7.275418 1.375945 6.857772 6.449178 19 C 8.095783 10.207894 6.473313 1.162879 8.917720 20 C 5.511317 7.742272 2.454619 5.390909 6.720174 21 C 6.393254 8.655124 3.724016 4.831616 7.565463 22 C 7.106695 9.356624 4.867432 3.508648 8.162108 23 C 7.044788 9.230717 5.076138 2.592529 7.992425 24 C 6.250213 8.375574 4.238422 3.511323 7.190620 25 C 5.433304 7.592204 2.857606 4.834383 6.514147 26 C 3.988637 4.244574 4.400542 11.270057 4.569795 27 C 4.324945 4.252577 5.167487 11.428363 4.621465 28 C 5.398133 4.793349 6.522824 12.739973 5.448420 29 C 6.099673 5.293833 7.193016 13.832573 6.152254 30 C 5.866555 5.283107 6.667066 13.710858 6.112850 31 C 4.880960 4.781068 5.333734 12.494645 5.373829 32 H 2.099694 2.149602 6.274282 9.437112 1.081367 33 H 3.231972 2.148492 6.090118 12.139924 3.144864 34 H 3.182514 4.908104 1.902351 8.094358 4.277823 35 H 5.081583 6.101703 3.318344 10.928126 6.122462 36 H 6.804449 8.862825 3.348067 7.720368 8.114262 37 H 6.752594 8.984407 4.064770 5.637614 7.959292 38 H 7.925826 10.163880 5.828669 3.486416 8.952635 39 H 6.529128 8.519946 4.881245 3.491907 7.336474 40 H 5.057339 7.087943 2.508650 5.651562 6.104437 41 H 4.100114 4.290296 4.914603 10.616406 4.393602 42 H 7.039244 6.003043 8.269764 14.831893 6.964422 43 H 6.670859 5.986903 7.427303 14.625819 6.902125 44 H 3.257206 3.977300 4.061077 10.898554 4.124786 45 H 2.509434 4.196489 2.737830 9.140747 3.748455 46 H 5.573920 6.819370 2.963688 9.587294 6.547154 47 H 6.605471 7.829787 3.475027 10.541236 7.670728 48 H 6.033843 6.809997 4.161064 11.277636 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952258 2.506223 1.501652 2.481448 17 C 7.152577 4.730158 4.783380 3.914721 4.694299 18 C 6.595218 4.327884 4.230246 3.663205 4.348723 19 C 10.230327 8.882760 8.860126 8.893532 9.232964 20 C 7.284060 5.294498 5.230216 4.917838 5.467518 21 C 8.259716 6.318192 6.466223 6.131149 6.767435 22 C 9.124388 7.394787 7.527899 7.325644 7.875347 23 C 9.120606 7.595166 7.562611 7.517965 7.907185 24 C 8.244752 6.768515 6.539464 6.571777 6.834384 25 C 7.283684 5.577553 5.289783 5.211592 5.526858 26 C 3.187784 2.501881 1.520215 2.534913 3.003670 27 C 3.530560 3.554586 2.528351 3.632796 3.691467 28 C 4.168906 4.687580 3.803897 4.786314 4.704176 29 C 4.503649 5.044316 4.345678 5.136568 5.145629 30 C 4.233931 4.364589 3.844057 4.426537 4.674101 31 C 3.585348 3.091976 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156848 6.582595 7.538693 33 H 1.080761 2.852962 3.508405 4.808388 5.814943 34 H 4.295599 2.645907 1.921543 2.493253 3.074592 35 H 4.885646 2.750797 2.170792 1.093455 2.159325 36 H 8.073349 5.684224 5.842372 4.953421 5.699917 37 H 8.504938 6.461484 6.755484 6.299475 7.055877 38 H 9.958029 8.250108 8.488258 8.260482 8.862089 39 H 8.495994 7.238713 6.887854 7.048131 7.168487 40 H 6.745914 5.109796 4.582074 4.582225 4.738117 41 H 3.809769 3.794616 2.720036 3.876126 3.841092 42 H 5.328235 6.089081 5.429933 6.190918 6.118173 43 H 4.911566 5.047595 4.693957 5.099722 5.387773 44 H 2.743724 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960960 4.205223 2.766984 2.164609 1.092196 47 H 6.773834 4.715213 3.508133 2.174146 1.093167 48 H 5.768581 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033515 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402340 26 C 3.850661 6.217952 5.720224 10.217203 6.712439 27 C 4.871202 7.219548 6.525796 10.442681 7.322252 28 C 6.131966 8.520191 7.885140 11.776862 8.707324 29 C 6.577223 8.976024 8.528787 12.829394 9.503761 30 C 5.863391 8.196855 7.934522 12.654992 9.048682 31 C 4.511669 6.824615 6.573914 11.416457 7.715001 32 H 6.717555 7.858977 6.955253 8.688544 7.011033 33 H 5.681830 7.573863 7.147674 11.152981 7.986324 34 H 2.438423 4.158147 3.134370 7.031789 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024656 2.679261 4.596059 2.151553 41 H 4.892629 7.118912 6.249192 9.674096 6.856983 42 H 7.645508 10.047785 9.609155 13.845688 10.576907 43 H 6.507027 8.756777 8.636387 13.551734 9.826341 44 H 3.372595 5.092175 4.961937 9.806316 6.069306 45 H 2.548818 3.861794 3.477728 8.049273 4.410257 46 H 2.756492 4.803649 4.175087 8.525127 5.056953 47 H 2.704896 4.535583 4.423419 9.433459 5.598575 48 H 3.435119 5.728400 5.400113 10.195732 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007545 8.961580 7.862370 6.660555 27 C 8.639135 9.535592 9.288874 8.078747 7.007693 28 C 10.025499 10.920468 10.649301 9.419001 8.374429 29 C 10.786263 11.782325 11.638442 10.462433 9.334672 30 C 10.268267 11.367149 11.386865 10.303463 9.083358 31 C 8.911381 10.036437 10.117917 9.085110 7.830564 32 H 7.761418 8.185157 7.909283 7.165177 6.686156 33 H 8.994887 9.944509 9.993464 9.095093 8.052670 34 H 5.046316 5.933759 5.780068 4.672027 3.486323 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261123 5.278182 5.287465 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190153 8.970361 8.591799 7.330644 6.363150 42 H 11.865151 12.848927 12.675958 11.480413 10.375947 43 H 10.999974 12.151718 12.254726 11.216854 9.963310 44 H 7.014834 8.169440 8.490475 7.730022 6.501679 45 H 5.329027 6.429456 6.741456 6.042608 4.859309 46 H 6.421431 7.399888 7.262381 6.094713 4.867642 47 H 6.813356 7.961423 8.092918 7.109055 5.797986 48 H 7.821819 8.914317 8.894383 7.769389 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454293 6.250326 7.045525 7.114164 33 H 3.003866 3.439702 3.809150 3.825692 3.427345 34 H 3.193491 3.610494 4.997589 5.877849 5.633202 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272079 8.294960 9.591129 10.017105 9.193429 37 H 8.274170 9.081181 10.453938 11.100061 10.457236 38 H 9.982904 10.554114 11.939681 12.772537 12.313101 39 H 8.090878 8.121500 9.406838 10.543290 10.526766 40 H 5.850883 6.085928 7.431118 8.438506 8.276085 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937915 4.012278 45 H 3.452594 4.467018 5.684714 6.104645 5.407504 46 H 3.330279 3.687993 4.792464 5.498565 5.264550 47 H 4.011964 4.752238 5.686137 6.010540 5.442428 48 H 2.666318 3.208603 3.972329 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985638 4.160225 0.000000 34 H 4.430154 4.904155 4.871773 0.000000 35 H 2.818475 7.099683 4.746425 3.496035 0.000000 36 H 7.823065 8.658698 8.503197 5.196764 5.216680 37 H 9.077268 8.223418 9.177926 5.574816 6.812903 38 H 10.968047 8.931112 10.784769 6.955779 8.937268 39 H 9.386357 7.220425 9.367242 4.969287 8.062792 40 H 7.080894 6.347612 7.469312 2.716918 5.603333 41 H 3.370826 5.078896 4.003753 3.170888 4.529639 42 H 3.392104 7.810201 4.588069 6.932726 6.068785 43 H 2.137154 7.923258 3.976933 6.554194 4.568835 44 H 2.783446 5.160958 2.709672 3.634152 2.581677 45 H 4.090472 4.596335 3.803750 2.544768 3.047868 46 H 4.263417 7.280266 6.127761 2.638603 3.063296 47 H 4.439473 8.510896 6.752213 3.891696 2.521596 48 H 3.086875 7.768239 5.615353 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743715 10.009865 7.271400 5.399485 42 H 11.085381 12.184620 13.843449 11.519450 9.460382 43 H 9.704461 11.105266 13.066682 11.492359 9.196624 44 H 5.979356 7.016390 8.971319 8.255866 6.075078 45 H 4.761631 5.419016 7.242102 6.629212 4.570214 46 H 5.819867 6.867585 8.431891 6.314250 3.972005 47 H 5.435426 7.015245 8.902932 7.514373 5.115281 48 H 6.733473 8.114480 9.912035 8.024179 5.638488 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933764 4.492463 0.000000 45 H 4.541887 7.159915 6.058750 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392314 47 H 4.919925 6.935397 6.024055 4.927446 4.838893 48 H 3.562827 5.198339 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695768382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151999161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000004 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2301 2092. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2495. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000130 -0.000003280 -0.000002220 2 9 -0.000000413 -0.000001503 -0.000001075 3 9 0.000002515 0.000003096 0.000001537 4 8 0.000000704 0.000000956 0.000000275 5 7 -0.000002144 0.000000863 0.000001133 6 7 -0.000002365 0.000001255 0.000001541 7 7 -0.000002844 0.000002399 0.000002354 8 7 0.000000448 -0.000000925 -0.000000939 9 7 -0.000000320 0.000001655 0.000001188 10 6 -0.000002982 0.000002511 0.000002417 11 6 -0.000002301 0.000001182 0.000001470 12 6 -0.000001449 -0.000000349 0.000000203 13 6 0.000000213 -0.000000081 -0.000000070 14 6 0.000000865 -0.000001325 -0.000001050 15 6 0.000002520 -0.000001065 -0.000001394 16 6 0.000000261 -0.000001682 -0.000001392 17 6 -0.000000682 -0.000002784 -0.000001811 18 6 -0.000000198 -0.000001639 -0.000001045 19 6 -0.000000253 0.000001151 0.000000816 20 6 -0.000000158 -0.000000931 -0.000000558 21 6 -0.000000997 -0.000001418 -0.000000592 22 6 -0.000000933 -0.000000784 -0.000000294 23 6 -0.000000251 0.000000410 0.000000365 24 6 0.000000632 0.000000886 0.000000616 25 6 0.000000747 0.000000216 -0.000000005 26 6 0.000000818 0.000000310 0.000000100 27 6 0.000001397 0.000001528 0.000000752 28 6 0.000001801 0.000001944 0.000000924 29 6 0.000001464 0.000001215 0.000000487 30 6 0.000000719 0.000000036 -0.000000146 31 6 0.000000354 -0.000000313 -0.000000336 32 1 -0.000003193 0.000003148 0.000003012 33 1 -0.000002243 0.000000933 0.000001200 34 1 0.000000499 0.000000543 0.000000184 35 1 0.000000509 -0.000002028 -0.000001499 36 1 -0.000000912 -0.000003530 -0.000002236 37 1 -0.000001664 -0.000002268 -0.000001206 38 1 -0.000001682 -0.000001112 -0.000000406 39 1 0.000001213 0.000001821 0.000000971 40 1 0.000001270 0.000000634 0.000000069 41 1 0.000001706 0.000002116 0.000001088 42 1 0.000001781 0.000001580 0.000000664 43 1 0.000000449 -0.000000567 -0.000000512 44 1 -0.000001833 -0.000001029 -0.000000209 45 1 -0.000001821 -0.000000727 -0.000000025 46 1 0.000002964 -0.000000335 -0.000000971 47 1 0.000003003 -0.000001894 -0.000002086 48 1 0.000002917 -0.000000819 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001490 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 0.000000052 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= 2.23D-11 DEPred=-5.29D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.92434351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 -0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00000 -0.00000 -3.04850 D13 0.09834 -0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00001 -0.00001 -1.57562 D15 2.56756 -0.00000 0.00000 -0.00001 -0.00001 2.56755 D16 0.51698 -0.00000 0.00000 -0.00001 -0.00001 0.51697 D17 1.45053 -0.00000 0.00000 -0.00001 -0.00001 1.45052 D18 -0.68948 -0.00000 0.00000 -0.00001 -0.00001 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00001 -0.00001 -2.74007 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D28 0.01449 -0.00000 0.00000 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0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000018 0.000004 NO Predicted change in Energy=-8.801587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996084 7.974795 6.693973 2 9 0 -2.038128 10.787587 2.824714 3 9 0 2.440945 9.512464 0.035169 4 8 0 1.047966 8.396772 4.481100 5 7 0 1.087946 11.138988 5.108308 6 7 0 2.083362 10.848638 5.971071 7 7 0 2.747609 12.428226 4.491598 8 7 0 -0.526357 7.362087 6.472249 9 7 0 3.815194 4.285613 11.925229 10 6 0 3.051658 11.648973 5.561526 11 6 0 1.503442 12.072349 4.231494 12 6 0 -0.148078 10.400038 5.135559 13 6 0 -0.088708 9.166193 4.191895 14 6 0 -1.387574 8.313195 4.362779 15 6 0 -1.368402 7.090119 3.438881 16 6 0 -1.515885 7.867165 5.790908 17 6 0 -2.201038 7.295011 8.054205 18 6 0 -0.886084 7.039121 7.760471 19 6 0 3.019300 4.756721 11.220318 20 6 0 0.115068 6.461039 8.663560 21 6 0 -0.087278 6.431118 10.051186 22 6 0 0.859982 5.870681 10.893295 23 6 0 2.038729 5.334189 10.354920 24 6 0 2.256668 5.367995 8.970769 25 6 0 1.300297 5.927598 8.137032 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189589 9.340264 2.017449 28 6 0 1.330597 9.824672 0.724676 29 6 0 0.366471 10.621249 0.122431 30 6 0 -0.777356 10.936646 0.850033 31 6 0 -0.915589 10.450052 2.140770 32 1 0 4.011461 11.675334 6.058959 33 1 0 0.873585 12.455467 3.441213 34 1 0 0.878916 7.970455 5.343520 35 1 0 -2.246654 8.942985 4.115821 36 1 0 -2.738716 7.101022 8.971623 37 1 0 -0.983917 6.867225 10.480749 38 1 0 0.701023 5.852558 11.966629 39 1 0 3.171259 4.953717 8.558867 40 1 0 1.460921 5.950245 7.064513 41 1 0 1.965239 8.729727 2.462911 42 1 0 0.512653 10.983700 -0.889365 43 1 0 -1.563613 11.555345 0.430266 44 1 0 -0.969562 11.061135 4.855778 45 1 0 -0.295170 10.072933 6.166295 46 1 0 -0.483391 6.483235 3.642200 47 1 0 -2.259513 6.476104 3.593539 48 1 0 -1.340545 7.402892 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240706 4.790768 0.000000 5 N 5.404235 3.887238 5.496629 2.813314 0.000000 6 N 5.880675 5.185554 6.094929 3.050198 1.348895 7 N 7.594308 5.326676 5.334368 4.375102 2.190194 8 N 2.554236 5.227238 7.407092 2.741121 4.327966 9 N 9.347171 12.623645 13.060706 8.942831 10.043756 10 C 7.166394 5.842778 5.956364 3.969750 2.078860 11 C 6.565020 4.021488 5.004105 3.712092 1.346330 12 C 4.052357 3.010397 5.788333 2.423202 1.440328 13 C 4.016549 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830028 15 C 3.745348 3.807492 5.653683 2.938094 5.021351 16 C 1.737269 4.195225 7.175795 2.927355 4.236827 17 C 1.715935 6.290644 9.527331 4.953482 5.854219 18 C 2.542637 6.303959 8.767373 4.042034 5.266846 19 C 8.187102 11.508045 12.167956 7.909058 9.045448 20 C 3.981205 7.579406 9.442988 4.702162 5.955628 21 C 4.702656 8.660632 10.779945 6.014851 6.926560 22 C 6.077075 9.883168 11.561182 6.894398 7.827714 23 C 6.762002 10.152060 11.140782 6.697969 7.882044 24 C 6.290518 9.251554 9.851676 5.549016 7.041937 25 C 4.973160 7.936327 8.932666 4.418860 6.031322 26 C 5.250954 2.377754 3.626516 2.353827 2.971197 27 C 6.422946 3.628302 2.350528 2.641933 3.577589 28 C 7.600969 4.084810 1.343788 4.028586 4.582852 29 C 7.841918 3.621063 2.353818 4.940722 5.064341 30 C 6.917149 2.347579 3.612445 4.792432 4.653299 31 C 5.584534 1.357130 4.071725 3.680850 3.646240 32 H 7.950026 6.917077 6.590188 4.692644 3.120632 33 H 6.755088 3.411740 4.766448 4.193421 2.135012 34 H 4.103580 4.773862 5.744242 0.976776 3.184120 35 H 2.854103 2.261194 6.240962 3.359508 4.114245 36 H 2.453040 7.201810 10.606797 6.015207 6.773013 37 H 4.428905 8.665765 11.306508 6.516429 7.169637 38 H 6.780368 10.743932 12.600872 7.913693 8.667908 39 H 7.116239 9.698054 9.693758 5.743795 7.382691 40 H 4.909276 7.322507 7.941129 3.581905 5.557778 41 H 6.564034 4.515821 2.594784 2.241726 3.684061 42 H 8.880978 4.509914 2.595691 5.985036 6.027202 43 H 7.355701 2.558905 4.512865 5.762480 5.393347 44 H 4.124470 2.311252 6.104770 3.362980 2.074409 45 H 3.460573 3.835987 6.737296 2.730094 2.041768 46 H 4.225127 4.648972 5.544244 2.590450 5.127827 47 H 3.521549 4.385087 6.631424 3.926340 5.936539 48 H 4.645035 3.482839 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383817 6.348827 0.000000 9 N 9.029093 11.077037 7.618972 0.000000 10 C 1.321310 1.358097 5.657650 9.762108 0.000000 11 C 2.204519 1.319944 5.597110 11.187985 2.084516 12 C 2.424593 3.593499 3.340506 9.959585 3.461156 13 C 3.273222 4.333056 2.940468 9.943086 4.231074 14 C 4.589387 5.835222 2.469041 10.024014 5.680774 15 C 5.696765 6.822400 3.159799 10.332136 6.695200 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943382 7.970644 2.304699 7.761208 7.263694 18 C 5.150920 7.275418 1.375945 6.857772 6.449178 19 C 8.095803 10.207913 6.473313 1.162879 8.917741 20 C 5.511325 7.742277 2.454619 5.390908 6.720181 21 C 6.393239 8.655109 3.724015 4.831616 7.565447 22 C 7.106687 9.356616 4.867430 3.508648 8.162099 23 C 7.044805 9.230733 5.076137 2.592529 7.992443 24 C 6.250253 8.375611 4.238423 3.511323 7.190663 25 C 5.433342 7.592237 2.857608 4.834383 6.514186 26 C 3.988638 4.244570 4.400543 11.270059 4.569795 27 C 4.324945 4.252570 5.167485 11.428359 4.621463 28 C 5.398132 4.793341 6.522822 12.739968 5.448417 29 C 6.099673 5.293827 7.193016 13.832570 6.152252 30 C 5.866556 5.283103 6.667067 13.710861 6.112849 31 C 4.880962 4.781065 5.333737 12.494649 5.373829 32 H 2.099694 2.149602 6.274289 9.437140 1.081367 33 H 3.231972 2.148492 6.090119 12.139938 3.144864 34 H 3.182522 4.908107 1.902350 8.094361 4.277830 35 H 5.081585 6.101703 3.318345 10.928127 6.122462 36 H 6.804438 8.862815 3.348067 7.720366 8.114250 37 H 6.752559 8.984373 4.064766 5.637615 7.959255 38 H 7.925806 10.163859 5.828666 3.486415 8.952612 39 H 6.529188 8.520002 4.881248 3.491906 7.336539 40 H 5.057400 7.087997 2.508654 5.651563 6.104499 41 H 4.100113 4.290288 4.914599 10.616399 4.393600 42 H 7.039244 6.003037 8.269764 14.831890 6.964420 43 H 6.670861 5.986900 7.427306 14.625824 6.902125 44 H 3.257205 3.977301 4.061080 10.898566 4.124785 45 H 2.509431 4.196489 2.737836 9.140759 3.748454 46 H 5.573922 6.819367 2.963681 9.587280 6.547155 47 H 6.605473 7.829785 3.475020 10.541222 7.670729 48 H 6.033846 6.809995 4.161059 11.277625 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313948 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552397 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152569 4.730151 4.783377 3.914721 4.694303 18 C 6.595218 4.327883 4.230245 3.663204 4.348721 19 C 10.230342 8.882770 8.860129 8.893531 9.232955 20 C 7.284064 5.294502 5.230217 4.917838 5.467513 21 C 8.259704 6.318182 6.466215 6.131147 6.767433 22 C 9.124381 7.394781 7.527894 7.325641 7.875343 23 C 9.120619 7.595175 7.562614 7.517964 7.907176 24 C 8.244783 6.768537 6.539475 6.571778 6.834371 25 C 7.283712 5.577575 5.289795 5.211593 5.526847 26 C 3.187777 2.501882 1.520215 2.534914 3.003671 27 C 3.530550 3.554585 2.528350 3.632796 3.691468 28 C 4.168897 4.687581 3.803897 4.786315 4.704177 29 C 4.503642 5.044318 4.345678 5.136569 5.145629 30 C 4.233927 4.364592 3.844057 4.426539 4.674102 31 C 3.585343 3.091979 2.557175 3.118695 3.630328 32 H 3.128483 4.447562 5.156850 6.582597 7.538695 33 H 1.080761 2.852962 3.508398 4.808383 5.814935 34 H 4.295599 2.645909 1.921542 2.493250 3.074586 35 H 4.885644 2.750798 2.170792 1.093454 2.159325 36 H 8.073340 5.684215 5.842369 4.953422 5.699922 37 H 8.504908 6.461459 6.755468 6.299470 7.055879 38 H 9.958012 8.250095 8.488248 8.260479 8.862086 39 H 8.496039 7.238746 6.887872 7.048134 7.168472 40 H 6.745959 5.109833 4.582096 4.582228 4.738100 41 H 3.809759 3.794613 2.720034 3.876126 3.841093 42 H 5.328228 6.089083 5.429933 6.190919 6.118173 43 H 4.911563 5.047599 4.693958 5.099724 5.387774 44 H 2.743726 1.090947 2.192590 2.822935 4.235049 45 H 3.313024 1.091353 2.182444 2.746397 4.181841 46 H 5.960954 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508134 2.174146 1.093167 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217205 6.712439 27 C 4.871201 7.219545 6.525793 10.442677 7.322248 28 C 6.131965 8.520189 7.885137 11.776857 8.707320 29 C 6.577224 8.976024 8.528786 12.829392 9.503759 30 C 5.863393 8.196857 7.934524 12.654994 9.048683 31 C 4.511671 6.824616 6.573915 11.416461 7.715003 32 H 6.717556 7.858968 6.955254 8.688569 7.011041 33 H 5.681827 7.573857 7.147673 11.152994 7.986327 34 H 2.438420 4.158143 3.134367 7.031791 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585513 2.162159 38 H 6.863881 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674089 6.856976 42 H 7.645509 10.047785 9.609153 13.845685 10.576905 43 H 6.507029 8.756780 8.636389 13.551738 9.826345 44 H 3.372593 5.092166 4.961936 9.806327 6.069309 45 H 2.548818 3.861785 3.477728 8.049284 4.410261 46 H 2.756492 4.803653 4.175084 8.525114 5.056946 47 H 2.704896 4.535589 4.423417 9.433446 5.598569 48 H 3.435119 5.728404 5.400111 10.195722 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973711 9.007538 8.961580 7.862379 6.660564 27 C 8.639123 9.535580 9.288870 8.078752 7.007698 28 C 10.025487 10.920456 10.649296 9.419004 8.374433 29 C 10.786254 11.782316 11.638440 10.462438 9.334678 30 C 10.268262 11.367145 11.386867 10.303471 9.083366 31 C 8.911376 10.036434 10.117921 9.085120 7.830575 32 H 7.761401 8.185147 7.909303 7.165226 6.686200 33 H 8.994876 9.944503 9.993474 9.095118 8.052694 34 H 5.046307 5.933752 5.780069 4.672037 3.486335 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261126 5.278181 5.287462 4.288017 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190137 8.970346 8.591792 7.330647 6.363153 42 H 11.865142 12.848918 12.675955 11.480417 10.375952 43 H 10.999971 12.151716 12.254730 11.216864 9.963320 44 H 7.014824 8.169435 8.490483 7.730043 6.501699 45 H 5.329017 6.429450 6.741466 6.042631 4.859333 46 H 6.421427 7.399882 7.262369 6.094697 4.867626 47 H 6.813357 7.961421 8.092906 7.109036 5.797968 48 H 7.821817 8.914312 8.894374 7.769378 6.492913 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541926 5.454293 6.250325 7.045524 7.114164 33 H 3.003855 3.439688 3.809136 3.825681 3.427336 34 H 3.193489 3.610490 4.997585 5.877847 5.633200 35 H 2.759084 4.045832 5.007391 5.058870 4.098645 36 H 7.272077 8.294957 9.591127 10.017105 9.193430 37 H 8.274154 9.081161 10.453920 11.100045 10.457224 38 H 9.982893 10.554097 11.939664 12.772524 12.313093 39 H 8.090893 8.121511 9.406848 10.543301 10.526780 40 H 5.850901 6.085943 7.431131 8.438519 8.276100 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959727 4.887287 4.937921 4.012285 45 H 3.452595 4.467016 5.684714 6.104647 5.407508 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666320 3.208605 3.972331 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985630 4.160224 0.000000 34 H 4.430153 4.904164 4.871769 0.000000 35 H 2.818477 7.099684 4.746422 3.496033 0.000000 36 H 7.823065 8.658685 8.503190 5.196759 5.216681 37 H 9.077256 8.223378 9.177900 5.574799 6.812899 38 H 10.968040 8.931086 10.784754 6.955768 8.937266 39 H 9.386373 7.220500 9.367280 4.969305 8.062796 40 H 7.080912 6.347680 7.469349 2.716946 5.603336 41 H 3.370826 5.078896 4.003739 3.170883 4.529640 42 H 3.392104 7.810200 4.588058 6.932723 6.068788 43 H 2.137154 7.923259 3.976928 6.554193 4.568839 44 H 2.783452 5.160957 2.709676 3.634153 2.581678 45 H 4.090476 4.596333 3.803752 2.544769 3.047871 46 H 4.263418 7.280269 6.127752 2.638597 3.063296 47 H 4.439475 8.510899 6.752206 3.891690 2.521596 48 H 3.086876 7.768242 5.615345 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326251 0.000000 38 H 4.728693 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753767 4.299855 4.961626 2.480205 0.000000 41 H 8.194095 8.743693 10.009845 7.271410 5.399499 42 H 11.085381 12.184605 13.843435 11.519460 9.460394 43 H 9.704464 11.105257 13.066676 11.492373 9.196639 44 H 5.979346 7.016366 8.971307 8.255896 6.075109 45 H 4.761621 5.418990 7.242089 6.629246 4.570252 46 H 5.819871 6.867585 8.431887 6.314230 3.971983 47 H 5.435434 7.015254 8.902934 7.514348 5.115253 48 H 6.733478 8.114480 9.912032 8.024164 5.638474 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933770 4.492471 0.000000 45 H 4.541883 7.159917 6.058756 1.774487 0.000000 46 H 3.526080 6.463851 6.099975 4.760915 4.392314 47 H 4.919925 6.935399 6.024057 4.927447 4.838894 48 H 3.562830 5.198341 4.597862 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695248929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151479528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000005 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3584 3419. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000399 -0.000003215 -0.000002194 2 9 -0.000000331 -0.000001547 -0.000000838 3 9 0.000002505 0.000003086 0.000001541 4 8 0.000000746 0.000000718 0.000000604 5 7 -0.000002084 0.000000615 0.000000973 6 7 -0.000002395 0.000001647 0.000001740 7 7 -0.000002894 0.000002331 0.000002425 8 7 0.000000319 -0.000001021 -0.000000770 9 7 -0.000000236 0.000001658 0.000001250 10 6 -0.000002715 0.000002275 0.000002344 11 6 -0.000002463 0.000001492 0.000001567 12 6 -0.000001515 -0.000000397 0.000000028 13 6 0.000000182 -0.000000123 -0.000000207 14 6 0.000000899 -0.000001227 -0.000001163 15 6 0.000002564 -0.000001062 -0.000001383 16 6 0.000000534 -0.000001757 -0.000001214 17 6 -0.000000398 -0.000002886 -0.000001921 18 6 -0.000000062 -0.000001572 -0.000001075 19 6 -0.000000162 0.000001001 0.000000926 20 6 -0.000000171 -0.000000893 -0.000000677 21 6 -0.000001022 -0.000001394 -0.000000836 22 6 -0.000001160 -0.000000703 -0.000000213 23 6 -0.000000223 0.000000452 0.000000305 24 6 0.000000606 0.000000965 0.000000344 25 6 0.000000550 0.000000299 0.000000039 26 6 0.000000554 0.000000401 0.000000044 27 6 0.000001441 0.000001556 0.000000669 28 6 0.000001775 0.000001969 0.000000910 29 6 0.000001496 0.000001219 0.000000496 30 6 0.000000772 0.000000051 -0.000000191 31 6 0.000000403 -0.000000458 -0.000000345 32 1 -0.000003177 0.000003129 0.000002997 33 1 -0.000002236 0.000000930 0.000001237 34 1 0.000000654 0.000000476 0.000000257 35 1 0.000000428 -0.000001968 -0.000001541 36 1 -0.000000952 -0.000003518 -0.000002238 37 1 -0.000001677 -0.000002329 -0.000001177 38 1 -0.000001697 -0.000001152 -0.000000332 39 1 0.000001274 0.000001841 0.000000975 40 1 0.000001307 0.000000654 0.000000176 41 1 0.000001671 0.000002134 0.000001033 42 1 0.000001774 0.000001581 0.000000668 43 1 0.000000437 -0.000000554 -0.000000508 44 1 -0.000001933 -0.000001013 -0.000000295 45 1 -0.000001821 -0.000000703 -0.000000078 46 1 0.000002936 -0.000000306 -0.000000970 47 1 0.000002981 -0.000001888 -0.000002077 48 1 0.000002917 -0.000000793 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000061 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= -1.00D-11 DEPred=-8.80D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.93725354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-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 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.089888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974783 6.693968 2 9 0 -2.038123 10.787594 2.824725 3 9 0 2.440931 9.512458 0.035156 4 8 0 1.047965 8.396763 4.481095 5 7 0 1.087957 11.138978 5.108307 6 7 0 2.083375 10.848620 5.971066 7 7 0 2.747624 12.428213 4.491600 8 7 0 -0.526358 7.362090 6.472250 9 7 0 3.815199 4.285638 11.925238 10 6 0 3.051674 11.648951 5.561522 11 6 0 1.503455 12.072345 4.231499 12 6 0 -0.148070 10.400034 5.135557 13 6 0 -0.088706 9.166189 4.191893 14 6 0 -1.387575 8.313197 4.362779 15 6 0 -1.368411 7.090123 3.438878 16 6 0 -1.515885 7.867165 5.790907 17 6 0 -2.201044 7.295000 8.054199 18 6 0 -0.886087 7.039119 7.760470 19 6 0 3.019303 4.756740 11.220326 20 6 0 0.115066 6.461042 8.663561 21 6 0 -0.087296 6.431093 10.051185 22 6 0 0.859966 5.870662 10.893296 23 6 0 2.038730 5.334202 10.354926 24 6 0 2.256685 5.368035 8.970777 25 6 0 1.300311 5.927632 8.137038 26 6 0 0.048403 9.649375 2.757046 27 6 0 1.189583 9.340259 2.017442 28 6 0 1.330588 9.824670 0.724669 29 6 0 0.366463 10.621253 0.122430 30 6 0 -0.777359 10.936652 0.850039 31 6 0 -0.915589 10.450056 2.140774 32 1 0 4.011479 11.675305 6.058951 33 1 0 0.873596 12.455471 3.441223 34 1 0 0.878918 7.970451 5.343518 35 1 0 -2.246653 8.942991 4.115824 36 1 0 -2.738724 7.101006 8.971615 37 1 0 -0.983948 6.867174 10.480745 38 1 0 0.700994 5.852518 11.966627 39 1 0 3.171288 4.953782 8.558879 40 1 0 1.460947 5.950299 7.064522 41 1 0 1.965233 8.729717 2.462899 42 1 0 0.512641 10.983705 -0.889365 43 1 0 -1.563616 11.555356 0.430277 44 1 0 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6.290640 9.527335 4.953485 5.854228 18 C 2.542637 6.303953 8.767378 4.042035 5.266846 19 C 8.187103 11.508034 12.167966 7.909056 9.045432 20 C 3.981206 7.579398 9.442995 4.702163 5.955622 21 C 4.702655 8.660631 10.779961 6.014862 6.926575 22 C 6.077075 9.883165 11.561199 6.894407 7.827722 23 C 6.762003 10.152050 11.140791 6.697968 7.882030 24 C 6.290519 9.251537 9.851675 5.549003 7.041902 25 C 4.973162 7.936311 8.932664 4.418846 6.031288 26 C 5.250957 2.377753 3.626516 2.353829 2.971199 27 C 6.422949 3.628301 2.350528 2.641937 3.577593 28 C 7.600970 4.084809 1.343788 4.028590 4.582855 29 C 7.841917 3.621063 2.353818 4.940725 5.064342 30 C 6.917148 2.347579 3.612445 4.792434 4.653299 31 C 5.584535 1.357130 4.071725 3.680850 3.646240 32 H 7.950039 6.917075 6.590191 4.692641 3.120632 33 H 6.755100 3.411743 4.766461 4.193430 2.135012 34 H 4.103585 4.773860 5.744247 0.976776 3.184115 35 H 2.854103 2.261190 6.240961 3.359508 4.114245 36 H 2.453039 7.201807 10.606801 6.015211 6.773025 37 H 4.428904 8.665772 11.306531 6.516449 7.169672 38 H 6.780367 10.743934 12.600895 7.913707 8.667927 39 H 7.116240 9.698032 9.693750 5.743773 7.382639 40 H 4.909279 7.322485 7.941116 3.581876 5.557724 41 H 6.564038 4.515820 2.594784 2.241731 3.684066 42 H 8.880977 4.509914 2.595691 5.985039 6.027203 43 H 7.355699 2.558906 4.512865 5.762482 5.393346 44 H 4.124485 2.311241 6.104766 3.362981 2.074409 45 H 3.460586 3.835978 6.737298 2.730096 2.041769 46 H 4.225119 4.648970 5.544245 2.590451 5.127828 47 H 3.521535 4.385085 6.631423 3.926340 5.936539 48 H 4.645027 3.482839 4.929886 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383809 6.348822 0.000000 9 N 9.029070 11.077013 7.618973 0.000000 10 C 1.321310 1.358097 5.657642 9.762082 0.000000 11 C 2.204519 1.319944 5.597107 11.187966 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273220 4.333059 2.940466 9.943082 4.231073 14 C 4.589385 5.835223 2.469042 10.024015 5.680772 15 C 5.696762 6.822403 3.159805 10.332147 6.695199 16 C 4.677201 6.377216 1.303263 8.881318 5.934402 17 C 5.943392 7.970653 2.304699 7.761209 7.263703 18 C 5.150919 7.275418 1.375945 6.857772 6.449177 19 C 8.095782 10.207892 6.473313 1.162879 8.917717 20 C 5.511317 7.742271 2.454619 5.390909 6.720173 21 C 6.393256 8.655126 3.724017 4.831617 7.565464 22 C 7.106697 9.356625 4.867432 3.508648 8.162109 23 C 7.044786 9.230716 5.076138 2.592529 7.992423 24 C 6.250209 8.375570 4.238422 3.511323 7.190615 25 C 5.433300 7.592199 2.857606 4.834383 6.514143 26 C 3.988637 4.244575 4.400542 11.270057 4.569795 27 C 4.324946 4.252577 5.167487 11.428363 4.621466 28 C 5.398134 4.793350 6.522824 12.739973 5.448421 29 C 6.099674 5.293834 7.193016 13.832573 6.152255 30 C 5.866555 5.283108 6.667065 13.710858 6.112850 31 C 4.880960 4.781069 5.333734 12.494644 5.373829 32 H 2.099694 2.149602 6.274280 9.437109 1.081367 33 H 3.231972 2.148492 6.090117 12.139922 3.144864 34 H 3.182513 4.908103 1.902351 8.094358 4.277822 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804450 8.862826 3.348067 7.720369 8.114263 37 H 6.752598 8.984411 4.064770 5.637615 7.959296 38 H 7.925829 10.163882 5.828669 3.486416 8.952637 39 H 6.529122 8.519939 4.881245 3.491907 7.336467 40 H 5.057332 7.087936 2.508649 5.651563 6.104430 41 H 4.100115 4.290296 4.914604 10.616406 4.393603 42 H 7.039245 6.003044 8.269764 14.831893 6.964423 43 H 6.670860 5.986904 7.427303 14.625819 6.902126 44 H 3.257206 3.977300 4.061077 10.898555 4.124785 45 H 2.509434 4.196489 2.737830 9.140748 3.748456 46 H 5.573920 6.819370 2.963689 9.587295 6.547154 47 H 6.605471 7.829788 3.475027 10.541237 7.670728 48 H 6.033844 6.809998 4.161064 11.277637 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805032 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952258 2.506223 1.501652 2.481448 17 C 7.152578 4.730160 4.783381 3.914721 4.694299 18 C 6.595218 4.327884 4.230247 3.663205 4.348723 19 C 10.230326 8.882760 8.860126 8.893532 9.232965 20 C 7.284059 5.294498 5.230216 4.917838 5.467519 21 C 8.259718 6.318194 6.466224 6.131150 6.767435 22 C 9.124390 7.394788 7.527900 7.325644 7.875347 23 C 9.120605 7.595166 7.562611 7.517965 7.907186 24 C 8.244749 6.768513 6.539462 6.571777 6.834385 25 C 7.283680 5.577551 5.289782 5.211591 5.526859 26 C 3.187784 2.501881 1.520215 2.534913 3.003669 27 C 3.530560 3.554586 2.528351 3.632796 3.691467 28 C 4.168906 4.687580 3.803897 4.786314 4.704176 29 C 4.503650 5.044316 4.345678 5.136568 5.145628 30 C 4.233932 4.364588 3.844057 4.426536 4.674101 31 C 3.585348 3.091975 2.557173 3.118692 3.630326 32 H 3.128483 4.447563 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508405 4.808388 5.814943 34 H 4.295599 2.645907 1.921543 2.493254 3.074593 35 H 4.885646 2.750796 2.170792 1.093455 2.159325 36 H 8.073351 5.684225 5.842373 4.953421 5.699917 37 H 8.504943 6.461488 6.755486 6.299476 7.055877 38 H 9.958032 8.250111 8.488259 8.260483 8.862089 39 H 8.495988 7.238710 6.887851 7.048131 7.168488 40 H 6.745908 5.109793 4.582071 4.582224 4.738118 41 H 3.809770 3.794616 2.720036 3.876127 3.841092 42 H 5.328236 6.089081 5.429933 6.190917 6.118172 43 H 4.911567 5.047594 4.693957 5.099721 5.387772 44 H 2.743724 1.090947 2.192590 2.822934 4.235047 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960960 4.205223 2.766984 2.164609 1.092196 47 H 6.773834 4.715213 3.508133 2.174146 1.093167 48 H 5.768581 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033515 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720224 10.217203 6.712439 27 C 4.871202 7.219548 6.525797 10.442681 7.322252 28 C 6.131966 8.520192 7.885140 11.776862 8.707324 29 C 6.577223 8.976024 8.528787 12.829394 9.503761 30 C 5.863391 8.196856 7.934522 12.654992 9.048682 31 C 4.511668 6.824615 6.573913 11.416456 7.715000 32 H 6.717554 7.858977 6.955252 8.688541 7.011032 33 H 5.681830 7.573865 7.147674 11.152980 7.986324 34 H 2.438423 4.158147 3.134370 7.031789 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748177 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679262 4.596060 2.151553 41 H 4.892630 7.118913 6.249193 9.674097 6.856983 42 H 7.645508 10.047785 9.609155 13.845688 10.576907 43 H 6.507026 8.756777 8.636387 13.551734 9.826341 44 H 3.372596 5.092177 4.961938 9.806317 6.069307 45 H 2.548818 3.861795 3.477729 8.049274 4.410258 46 H 2.756492 4.803649 4.175087 8.525128 5.056953 47 H 2.704896 4.535582 4.423419 9.433460 5.598575 48 H 3.435119 5.728400 5.400114 10.195732 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961579 7.862369 6.660553 27 C 8.639137 9.535593 9.288874 8.078746 7.007692 28 C 10.025500 10.920469 10.649301 9.419000 8.374428 29 C 10.786264 11.782326 11.638442 10.462432 9.334671 30 C 10.268268 11.367150 11.386864 10.303461 9.083356 31 C 8.911381 10.036437 10.117917 9.085108 7.830563 32 H 7.761420 8.185157 7.909280 7.165172 6.686151 33 H 8.994889 9.944510 9.993463 9.095090 8.052667 34 H 5.046317 5.933760 5.780067 4.672025 3.486321 35 H 6.797129 8.063771 8.385360 7.525352 6.151708 36 H 2.940124 4.261123 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190155 8.970363 8.591799 7.330644 6.363149 42 H 11.865152 12.848928 12.675958 11.480412 10.375946 43 H 10.999975 12.151718 12.254726 11.216853 9.963309 44 H 7.014837 8.169443 8.490475 7.730021 6.501678 45 H 5.329030 6.429458 6.741457 6.042607 4.859308 46 H 6.421431 7.399889 7.262382 6.094714 4.867643 47 H 6.813355 7.961423 8.092918 7.109057 5.797988 48 H 7.821819 8.914317 8.894383 7.769390 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454294 6.250327 7.045526 7.114165 33 H 3.003867 3.439702 3.809150 3.825693 3.427345 34 H 3.193491 3.610495 4.997590 5.877850 5.633202 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272079 8.294961 9.591129 10.017105 9.193429 37 H 8.274172 9.081183 10.453941 11.100063 10.457238 38 H 9.982905 10.554115 11.939682 12.772539 12.313103 39 H 8.090876 8.121498 9.406836 10.543288 10.526764 40 H 5.850880 6.085925 7.431116 8.438503 8.276082 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959724 4.887282 4.937913 4.012276 45 H 3.452594 4.467018 5.684714 6.104645 5.407503 46 H 3.330279 3.687993 4.792464 5.498564 5.264549 47 H 4.011964 4.752238 5.686137 6.010540 5.442428 48 H 2.666318 3.208603 3.972329 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985639 4.160225 0.000000 34 H 4.430154 4.904154 4.871772 0.000000 35 H 2.818474 7.099682 4.746425 3.496035 0.000000 36 H 7.823065 8.658699 8.503199 5.196764 5.216680 37 H 9.077270 8.223422 9.177930 5.574817 6.812904 38 H 10.968048 8.931114 10.784772 6.955780 8.937268 39 H 9.386354 7.220417 9.367237 4.969285 8.062791 40 H 7.080892 6.347604 7.469307 2.716915 5.603332 41 H 3.370826 5.078897 4.003752 3.170889 4.529640 42 H 3.392104 7.810203 4.588069 6.932727 6.068784 43 H 2.137154 7.923259 3.976934 6.554194 4.568834 44 H 2.783445 5.160958 2.709672 3.634152 2.581676 45 H 4.090471 4.596336 3.803750 2.544768 3.047867 46 H 4.263417 7.280266 6.127761 2.638605 3.063296 47 H 4.439472 8.510896 6.752213 3.891697 2.521596 48 H 3.086874 7.768239 5.615354 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301521 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743717 10.009867 7.271398 5.399482 42 H 11.085381 12.184622 13.843450 11.519448 9.460380 43 H 9.704461 11.105268 13.066683 11.492356 9.196622 44 H 5.979359 7.016395 8.971323 8.255863 6.075075 45 H 4.761633 5.419021 7.242105 6.629210 4.570211 46 H 5.819866 6.867585 8.431891 6.314251 3.972007 47 H 5.435424 7.015244 8.902931 7.514375 5.115283 48 H 6.733472 8.114480 9.912036 8.024179 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933762 4.492461 0.000000 45 H 4.541888 7.159915 6.058749 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760914 4.392314 47 H 4.919925 6.935397 6.024054 4.927446 4.838893 48 H 3.562828 5.198339 4.597862 4.426217 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695858351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152089138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000006 -0.000008 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3529 3318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000186 -0.000003261 -0.000002215 2 9 -0.000000482 -0.000001463 -0.000001093 3 9 0.000002509 0.000003096 0.000001544 4 8 0.000000685 0.000001016 0.000000209 5 7 -0.000002162 0.000000914 0.000001136 6 7 -0.000002350 0.000001214 0.000001485 7 7 -0.000002876 0.000002417 0.000002339 8 7 0.000000460 -0.000000956 -0.000000814 9 7 -0.000000304 0.000001645 0.000001201 10 6 -0.000002978 0.000002511 0.000002471 11 6 -0.000002301 0.000001129 0.000001457 12 6 -0.000001451 -0.000000334 0.000000217 13 6 0.000000268 -0.000000037 -0.000000041 14 6 0.000000866 -0.000001346 -0.000001071 15 6 0.000002528 -0.000001070 -0.000001386 16 6 0.000000244 -0.000001716 -0.000001382 17 6 -0.000000602 -0.000002810 -0.000001811 18 6 -0.000000194 -0.000001635 -0.000001100 19 6 -0.000000255 0.000001151 0.000000811 20 6 -0.000000169 -0.000000923 -0.000000551 21 6 -0.000000986 -0.000001418 -0.000000648 22 6 -0.000000957 -0.000000774 -0.000000298 23 6 -0.000000266 0.000000421 0.000000370 24 6 0.000000623 0.000000894 0.000000579 25 6 0.000000703 0.000000232 0.000000011 26 6 0.000000837 0.000000283 0.000000148 27 6 0.000001384 0.000001519 0.000000770 28 6 0.000001808 0.000001949 0.000000889 29 6 0.000001452 0.000001213 0.000000506 30 6 0.000000704 0.000000040 -0.000000139 31 6 0.000000429 -0.000000317 -0.000000419 32 1 -0.000003179 0.000003150 0.000003015 33 1 -0.000002236 0.000000928 0.000001211 34 1 0.000000476 0.000000546 0.000000174 35 1 0.000000500 -0.000002037 -0.000001496 36 1 -0.000000907 -0.000003526 -0.000002248 37 1 -0.000001656 -0.000002276 -0.000001212 38 1 -0.000001679 -0.000001120 -0.000000400 39 1 0.000001230 0.000001821 0.000000977 40 1 0.000001275 0.000000636 0.000000090 41 1 0.000001719 0.000002103 0.000001103 42 1 0.000001781 0.000001578 0.000000671 43 1 0.000000452 -0.000000570 -0.000000504 44 1 -0.000001813 -0.000001044 -0.000000181 45 1 -0.000001813 -0.000000725 -0.000000028 46 1 0.000002962 -0.000000332 -0.000000970 47 1 0.000002993 -0.000001901 -0.000002085 48 1 0.000002914 -0.000000816 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003526 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000062 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= -1.14D-11 DEPred=-1.09D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.46305072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 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D102 0.03018 -0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-7.957745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974793 6.693973 2 9 0 -2.038126 10.787589 2.824715 3 9 0 2.440943 9.512461 0.035167 4 8 0 1.047966 8.396771 4.481099 5 7 0 1.087948 11.138987 5.108307 6 7 0 2.083366 10.848636 5.971067 7 7 0 2.747610 12.428227 4.491595 8 7 0 -0.526357 7.362088 6.472250 9 7 0 3.815195 4.285616 11.925230 10 6 0 3.051662 11.648972 5.561522 11 6 0 1.503443 12.072349 4.231493 12 6 0 -0.148076 10.400037 5.135559 13 6 0 -0.088708 9.166193 4.191895 14 6 0 -1.387574 8.313196 4.362780 15 6 0 -1.368404 7.090121 3.438881 16 6 0 -1.515885 7.867165 5.790908 17 6 0 -2.201039 7.295009 8.054204 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019300 4.756723 11.220320 20 6 0 0.115068 6.461039 8.663561 21 6 0 -0.087282 6.431111 10.051186 22 6 0 0.859978 5.870675 10.893296 23 6 0 2.038729 5.334190 10.354922 24 6 0 2.256672 5.368003 8.970771 25 6 0 1.300300 5.927605 8.137033 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189588 9.340263 2.017449 28 6 0 1.330596 9.824671 0.724675 29 6 0 0.366471 10.621249 0.122431 30 6 0 -0.777355 10.936647 0.850034 31 6 0 -0.915588 10.450053 2.140770 32 1 0 4.011465 11.675332 6.058952 33 1 0 0.873584 12.455469 3.441214 34 1 0 0.878916 7.970454 5.343520 35 1 0 -2.246654 8.942987 4.115823 36 1 0 -2.738718 7.101018 8.971621 37 1 0 -0.983924 6.867212 10.480749 38 1 0 0.701016 5.852547 11.966629 39 1 0 3.171265 4.953731 8.558869 40 1 0 1.460926 5.950257 7.064515 41 1 0 1.965238 8.729725 2.462910 42 1 0 0.512652 10.983700 -0.889365 43 1 0 -1.563612 11.555347 0.430268 44 1 0 -0.969560 11.061135 4.855779 45 1 0 -0.295167 10.072933 6.166296 46 1 0 -0.483393 6.483235 3.642199 47 1 0 -2.259516 6.476106 3.593539 48 1 0 -1.340548 7.402894 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878592 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240706 4.790768 0.000000 5 N 5.404238 3.887237 5.496628 2.813314 0.000000 6 N 5.880680 5.185553 6.094927 3.050197 1.348895 7 N 7.594312 5.326674 5.334368 4.375104 2.190194 8 N 2.554236 5.227238 7.407092 2.741121 4.327966 9 N 9.347171 12.623644 13.060707 8.942832 10.043755 10 C 7.166399 5.842776 5.956362 3.969751 2.078860 11 C 6.565023 4.021486 5.004107 3.712094 1.346330 12 C 4.052360 3.010396 5.788333 2.423202 1.440328 13 C 4.016550 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830028 15 C 3.745346 3.807493 5.653682 2.938094 5.021351 16 C 1.737269 4.195225 7.175795 2.927356 4.236828 17 C 1.715935 6.290645 9.527331 4.953483 5.854222 18 C 2.542637 6.303959 8.767374 4.042035 5.266848 19 C 8.187103 11.508044 12.167957 7.909058 9.045447 20 C 3.981205 7.579406 9.442989 4.702163 5.955629 21 C 4.702655 8.660634 10.779948 6.014854 6.926566 22 C 6.077075 9.883170 11.561185 6.894401 7.827718 23 C 6.762003 10.152060 11.140783 6.697970 7.882044 24 C 6.290518 9.251551 9.851675 5.549014 7.041932 25 C 4.973161 7.936325 8.932664 4.418858 6.031316 26 C 5.250955 2.377754 3.626516 2.353827 2.971197 27 C 6.422947 3.628302 2.350528 2.641933 3.577589 28 C 7.600969 4.084810 1.343788 4.028586 4.582852 29 C 7.841918 3.621063 2.353818 4.940722 5.064340 30 C 6.917150 2.347579 3.612445 4.792432 4.653298 31 C 5.584535 1.357130 4.071725 3.680850 3.646239 32 H 7.950031 6.917076 6.590185 4.692645 3.120632 33 H 6.755090 3.411737 4.766452 4.193424 2.135012 34 H 4.103581 4.773862 5.744242 0.976776 3.184120 35 H 2.854103 2.261194 6.240962 3.359508 4.114245 36 H 2.453039 7.201811 10.606797 6.015209 6.773017 37 H 4.428905 8.665769 11.306512 6.516434 7.169648 38 H 6.780368 10.743935 12.600877 7.913697 8.667915 39 H 7.116239 9.698050 9.693755 5.743791 7.382681 40 H 4.909277 7.322503 7.941124 3.581899 5.557768 41 H 6.564034 4.515821 2.594784 2.241726 3.684061 42 H 8.880978 4.509914 2.595691 5.985036 6.027201 43 H 7.355702 2.558905 4.512865 5.762480 5.393346 44 H 4.124472 2.311251 6.104771 3.362980 2.074409 45 H 3.460577 3.835988 6.737296 2.730093 2.041768 46 H 4.225126 4.648972 5.544243 2.590450 5.127827 47 H 3.521546 4.385087 6.631423 3.926340 5.936539 48 H 4.645033 3.482839 4.929887 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383818 6.348828 0.000000 9 N 9.029093 11.077038 7.618973 0.000000 10 C 1.321310 1.358097 5.657651 9.762109 0.000000 11 C 2.204519 1.319944 5.597111 11.187985 2.084516 12 C 2.424593 3.593499 3.340506 9.959583 3.461156 13 C 3.273221 4.333057 2.940468 9.943086 4.231074 14 C 4.589387 5.835222 2.469041 10.024014 5.680774 15 C 5.696764 6.822401 3.159800 10.332138 6.695200 16 C 4.677204 6.377216 1.303263 8.881318 5.934405 17 C 5.943388 7.970648 2.304699 7.761209 7.263699 18 C 5.150923 7.275421 1.375945 6.857772 6.449182 19 C 8.095803 10.207914 6.473313 1.162879 8.917742 20 C 5.511327 7.742280 2.454619 5.390909 6.720184 21 C 6.393247 8.655117 3.724015 4.831616 7.565456 22 C 7.106694 9.356623 4.867431 3.508648 8.162107 23 C 7.044805 9.230734 5.076137 2.592529 7.992445 24 C 6.250247 8.375607 4.238423 3.511323 7.190657 25 C 5.433336 7.592233 2.857607 4.834383 6.514181 26 C 3.988636 4.244570 4.400543 11.270059 4.569793 27 C 4.324943 4.252570 5.167485 11.428360 4.621462 28 C 5.398129 4.793341 6.522822 12.739969 5.448415 29 C 6.099671 5.293826 7.193016 13.832571 6.152249 30 C 5.866554 5.283101 6.667067 13.710861 6.112846 31 C 4.880960 4.781063 5.333737 12.494649 5.373827 32 H 2.099694 2.149602 6.274291 9.437142 1.081367 33 H 3.231972 2.148492 6.090119 12.139939 3.144864 34 H 3.182522 4.908108 1.902350 8.094361 4.277831 35 H 5.081585 6.101702 3.318345 10.928127 6.122462 36 H 6.804444 8.862820 3.348067 7.720367 8.114256 37 H 6.752572 8.984385 4.064767 5.637615 7.959269 38 H 7.925816 10.163869 5.828667 3.486415 8.952624 39 H 6.529176 8.519993 4.881247 3.491906 7.336528 40 H 5.057388 7.087987 2.508653 5.651563 6.104488 41 H 4.100111 4.290290 4.914599 10.616400 4.393599 42 H 7.039241 6.003035 8.269764 14.831890 6.964417 43 H 6.670859 5.986897 7.427306 14.625824 6.902122 44 H 3.257205 3.977301 4.061079 10.898563 4.124785 45 H 2.509432 4.196489 2.737835 9.140757 3.748454 46 H 5.573922 6.819368 2.963683 9.587283 6.547156 47 H 6.605473 7.829786 3.475022 10.541225 7.670730 48 H 6.033845 6.809995 4.161060 11.277628 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952258 2.506223 1.501652 2.481448 17 C 7.152573 4.730153 4.783378 3.914721 4.694302 18 C 6.595219 4.327884 4.230246 3.663204 4.348721 19 C 10.230343 8.882769 8.860129 8.893531 9.232957 20 C 7.284066 5.294501 5.230217 4.917838 5.467514 21 C 8.259710 6.318185 6.466217 6.131147 6.767433 22 C 9.124386 7.394783 7.527896 7.325642 7.875344 23 C 9.120619 7.595174 7.562614 7.517964 7.907178 24 C 8.244778 6.768532 6.539473 6.571778 6.834374 25 C 7.283707 5.577570 5.289793 5.211593 5.526849 26 C 3.187777 2.501882 1.520215 2.534914 3.003670 27 C 3.530552 3.554585 2.528350 3.632796 3.691467 28 C 4.168898 4.687581 3.803897 4.786315 4.704177 29 C 4.503642 5.044318 4.345678 5.136569 5.145629 30 C 4.233925 4.364592 3.844057 4.426539 4.674102 31 C 3.585342 3.091979 2.557175 3.118695 3.630328 32 H 3.128483 4.447563 5.156850 6.582597 7.538695 33 H 1.080761 2.852962 3.508399 4.808383 5.814936 34 H 4.295600 2.645909 1.921542 2.493251 3.074587 35 H 4.885644 2.750798 2.170792 1.093454 2.159325 36 H 8.073344 5.684217 5.842370 4.953422 5.699921 37 H 8.504919 6.461466 6.755472 6.299472 7.055878 38 H 9.958020 8.250100 8.488251 8.260480 8.862087 39 H 8.496031 7.238738 6.887868 7.048133 7.168475 40 H 6.745950 5.109824 4.582090 4.582227 4.738104 41 H 3.809761 3.794614 2.720034 3.876126 3.841092 42 H 5.328228 6.089083 5.429933 6.190919 6.118173 43 H 4.911561 5.047599 4.693958 5.099724 5.387773 44 H 2.743726 1.090947 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217205 6.712439 27 C 4.871201 7.219545 6.525793 10.442678 7.322249 28 C 6.131966 8.520190 7.885137 11.776858 8.707321 29 C 6.577224 8.976024 8.528786 12.829392 9.503760 30 C 5.863393 8.196857 7.934524 12.654994 9.048684 31 C 4.511671 6.824616 6.573916 11.416461 7.715003 32 H 6.717558 7.858974 6.955258 8.688570 7.011045 33 H 5.681827 7.573859 7.147674 11.152994 7.986328 34 H 2.438421 4.158144 3.134368 7.031792 3.726187 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118908 6.249187 9.674090 6.856977 42 H 7.645509 10.047785 9.609154 13.845685 10.576905 43 H 6.507029 8.756780 8.636390 13.551738 9.826345 44 H 3.372593 5.092168 4.961936 9.806324 6.069308 45 H 2.548819 3.861789 3.477728 8.049282 4.410261 46 H 2.756492 4.803652 4.175085 8.525117 5.056947 47 H 2.704896 4.535587 4.423417 9.433449 5.598570 48 H 3.435119 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961580 7.862377 6.660561 27 C 8.639126 9.535583 9.288870 8.078750 7.007696 28 C 10.025489 10.920458 10.649296 9.419002 8.374431 29 C 10.786257 11.782318 11.638441 10.462436 9.334676 30 C 10.268264 11.367147 11.386867 10.303469 9.083364 31 C 8.911378 10.036435 10.117921 9.085118 7.830573 32 H 7.761412 8.185157 7.909306 7.165221 6.686195 33 H 8.994881 9.944507 9.993474 9.095114 8.052690 34 H 5.046310 5.933755 5.780069 4.672035 3.486333 35 H 6.797128 8.063771 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278181 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190140 8.970349 8.591792 7.330645 6.363151 42 H 11.865144 12.848920 12.675956 11.480415 10.375951 43 H 10.999974 12.151717 12.254730 11.216862 9.963318 44 H 7.014827 8.169436 8.490481 7.730038 6.501694 45 H 5.329020 6.429452 6.741464 6.042626 4.859327 46 H 6.421428 7.399883 7.262372 6.094700 4.867630 47 H 6.813356 7.961421 8.092908 7.109040 5.797972 48 H 7.821817 8.914313 8.894376 7.769380 6.492915 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250322 7.045520 7.114161 33 H 3.003857 3.439691 3.809139 3.825682 3.427336 34 H 3.193489 3.610490 4.997585 5.877847 5.633200 35 H 2.759085 4.045832 5.007391 5.058870 4.098645 36 H 7.272078 8.294958 9.591127 10.017105 9.193431 37 H 8.274159 9.081166 10.453924 11.100050 10.457229 38 H 9.982896 10.554101 11.939668 12.772528 12.313096 39 H 8.090890 8.121508 9.406844 10.543298 10.526777 40 H 5.850896 6.085938 7.431126 8.438515 8.276096 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937921 4.012285 45 H 3.452595 4.467016 5.684714 6.104647 5.407508 46 H 3.330279 3.687993 4.792463 5.498564 5.264549 47 H 4.011965 4.752239 5.686138 6.010542 5.442430 48 H 2.666320 3.208605 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985629 4.160224 0.000000 34 H 4.430153 4.904164 4.871771 0.000000 35 H 2.818478 7.099684 4.746421 3.496033 0.000000 36 H 7.823066 8.658693 8.503192 5.196760 5.216680 37 H 9.077260 8.223394 9.177908 5.574804 6.812900 38 H 10.968043 8.931100 10.784761 6.955772 8.937267 39 H 9.386369 7.220488 9.367273 4.969301 8.062795 40 H 7.080907 6.347668 7.469341 2.716939 5.603335 41 H 3.370826 5.078894 4.003743 3.170883 4.529640 42 H 3.392104 7.810196 4.588060 6.932723 6.068788 43 H 2.137154 7.923255 3.976926 6.554193 4.568839 44 H 2.783453 5.160957 2.709675 3.634153 2.581677 45 H 4.090476 4.596334 3.803752 2.544768 3.047871 46 H 4.263418 7.280269 6.127753 2.638598 3.063296 47 H 4.439475 8.510899 6.752207 3.891691 2.521596 48 H 3.086875 7.768241 5.615345 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194096 8.743697 10.009849 7.271406 5.399494 42 H 11.085381 12.184609 13.843439 11.519457 9.460390 43 H 9.704465 11.105261 13.066679 11.492370 9.196635 44 H 5.979348 7.016372 8.971310 8.255889 6.075101 45 H 4.761625 5.418998 7.242093 6.629237 4.570242 46 H 5.819870 6.867585 8.431887 6.314234 3.971988 47 H 5.435431 7.015251 8.902932 7.514353 5.115259 48 H 6.733476 8.114480 9.912033 8.024168 5.638477 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933771 4.492471 0.000000 45 H 4.541883 7.159917 6.058756 1.774487 0.000000 46 H 3.526079 6.463851 6.099975 4.760915 4.392314 47 H 4.919925 6.935398 6.024056 4.927447 4.838895 48 H 3.562829 5.198340 4.597862 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694656769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150887395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 -0.000000422 -0.000003234 -0.000002184 2 9 -0.000000283 -0.000001568 -0.000000866 3 9 0.000002499 0.000003090 0.000001546 4 8 0.000000763 0.000000707 0.000000609 5 7 -0.000002036 0.000000549 0.000000964 6 7 -0.000002421 0.000001696 0.000001757 7 7 -0.000002841 0.000002276 0.000002379 8 7 0.000000388 -0.000001065 -0.000000702 9 7 -0.000000212 0.000001639 0.000001273 10 6 -0.000002759 0.000002277 0.000002355 11 6 -0.000002486 0.000001555 0.000001640 12 6 -0.000001468 -0.000000396 0.000000014 13 6 0.000000206 -0.000000135 -0.000000158 14 6 0.000000886 -0.000001247 -0.000001208 15 6 0.000002556 -0.000001056 -0.000001381 16 6 0.000000502 -0.000001718 -0.000001219 17 6 -0.000000430 -0.000002861 -0.000001900 18 6 -0.000000051 -0.000001563 -0.000001159 19 6 -0.000000390 0.000001148 0.000000721 20 6 -0.000000162 -0.000000909 -0.000000630 21 6 -0.000001014 -0.000001399 -0.000000813 22 6 -0.000001025 -0.000000767 -0.000000268 23 6 -0.000000136 0.000000394 0.000000373 24 6 0.000000599 0.000000948 0.000000508 25 6 0.000000584 0.000000281 0.000000049 26 6 0.000000543 0.000000391 0.000000025 27 6 0.000001498 0.000001534 0.000000644 28 6 0.000001805 0.000001947 0.000000927 29 6 0.000001491 0.000001229 0.000000480 30 6 0.000000764 0.000000049 -0.000000184 31 6 0.000000278 -0.000000399 -0.000000309 32 1 -0.000003183 0.000003131 0.000002992 33 1 -0.000002251 0.000000945 0.000001211 34 1 0.000000628 0.000000488 0.000000240 35 1 0.000000423 -0.000001946 -0.000001550 36 1 -0.000000943 -0.000003516 -0.000002247 37 1 -0.000001668 -0.000002320 -0.000001187 38 1 -0.000001704 -0.000001137 -0.000000362 39 1 0.000001230 0.000001854 0.000000973 40 1 0.000001298 0.000000651 0.000000171 41 1 0.000001663 0.000002142 0.000001038 42 1 0.000001777 0.000001583 0.000000659 43 1 0.000000439 -0.000000559 -0.000000505 44 1 -0.000001955 -0.000001000 -0.000000311 45 1 -0.000001829 -0.000000724 -0.000000060 46 1 0.000002951 -0.000000312 -0.000000964 47 1 0.000002982 -0.000001885 -0.000002074 48 1 0.000002918 -0.000000790 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001492 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 0.000000058 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= -1.82D-11 DEPred=-7.96D-12 R= 2.29D+00 Trust test= 2.29D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.18509949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87300 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01233 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0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.345004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974783 6.693968 2 9 0 -2.038123 10.787593 2.824724 3 9 0 2.440932 9.512459 0.035157 4 8 0 1.047965 8.396763 4.481095 5 7 0 1.087957 11.138978 5.108308 6 7 0 2.083373 10.848620 5.971069 7 7 0 2.747625 12.428211 4.491602 8 7 0 -0.526358 7.362090 6.472250 9 7 0 3.815199 4.285639 11.925238 10 6 0 3.051673 11.648950 5.561525 11 6 0 1.503456 12.072344 4.231499 12 6 0 -0.148071 10.400034 5.135557 13 6 0 -0.088707 9.166189 4.191893 14 6 0 -1.387575 8.313197 4.362779 15 6 0 -1.368411 7.090123 3.438878 16 6 0 -1.515886 7.867164 5.790907 17 6 0 -2.201043 7.294999 8.054199 18 6 0 -0.886087 7.039119 7.760470 19 6 0 3.019304 4.756741 11.220325 20 6 0 0.115067 6.461042 8.663561 21 6 0 -0.087294 6.431095 10.051184 22 6 0 0.859967 5.870664 10.893295 23 6 0 2.038731 5.334203 10.354925 24 6 0 2.256684 5.368033 8.970776 25 6 0 1.300311 5.927630 8.137037 26 6 0 0.048403 9.649376 2.757045 27 6 0 1.189583 9.340259 2.017442 28 6 0 1.330588 9.824670 0.724669 29 6 0 0.366463 10.621253 0.122430 30 6 0 -0.777360 10.936652 0.850038 31 6 0 -0.915589 10.450056 2.140774 32 1 0 4.011477 11.675303 6.058955 33 1 0 0.873598 12.455470 3.441222 34 1 0 0.878917 7.970451 5.343518 35 1 0 -2.246653 8.942991 4.115824 36 1 0 -2.738724 7.101006 8.971615 37 1 0 -0.983946 6.867178 10.480745 38 1 0 0.700997 5.852522 11.966627 39 1 0 3.171286 4.953779 8.558878 40 1 0 1.460946 5.950296 7.064521 41 1 0 1.965233 8.729718 2.462899 42 1 0 0.512642 10.983705 -0.889366 43 1 0 -1.563616 11.555355 0.430276 44 1 0 -0.969551 11.061136 4.855775 45 1 0 -0.295166 10.072930 6.166293 46 1 0 -0.483402 6.483234 3.642194 47 1 0 -2.259525 6.476111 3.593537 48 1 0 -1.340556 7.402898 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240704 4.790773 0.000000 5 N 5.404247 3.887236 5.496633 2.813314 0.000000 6 N 5.880685 5.185551 6.094935 3.050195 1.348895 7 N 7.594320 5.326678 5.334377 4.375103 2.190194 8 N 2.554237 5.227232 7.407095 2.741120 4.327959 9 N 9.347172 12.623634 13.060715 8.942829 10.043736 10 C 7.166405 5.842777 5.956370 3.969747 2.078860 11 C 6.565033 4.021490 5.004115 3.712096 1.346330 12 C 4.052370 3.010390 5.788333 2.423203 1.440328 13 C 4.016554 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439844 3.830028 15 C 3.745339 3.807491 5.653682 2.938094 5.021351 16 C 1.737269 4.195221 7.175796 2.927355 4.236827 17 C 1.715935 6.290641 9.527334 4.953484 5.854226 18 C 2.542637 6.303954 8.767378 4.042035 5.266845 19 C 8.187103 11.508035 12.167965 7.909056 9.045430 20 C 3.981206 7.579399 9.442995 4.702163 5.955621 21 C 4.702655 8.660631 10.779960 6.014861 6.926572 22 C 6.077075 9.883166 11.561198 6.894406 7.827719 23 C 6.762003 10.152051 11.140790 6.697968 7.882029 24 C 6.290519 9.251538 9.851675 5.549004 7.041902 25 C 4.973162 7.936313 8.932664 4.418847 6.031289 26 C 5.250957 2.377753 3.626516 2.353829 2.971200 27 C 6.422949 3.628301 2.350528 2.641936 3.577593 28 C 7.600970 4.084809 1.343788 4.028589 4.582856 29 C 7.841917 3.621063 2.353818 4.940725 5.064343 30 C 6.917149 2.347579 3.612445 4.792434 4.653301 31 C 5.584535 1.357130 4.071725 3.680850 3.646241 32 H 7.950037 6.917076 6.590194 4.692640 3.120632 33 H 6.755101 3.411745 4.766459 4.193428 2.135012 34 H 4.103585 4.773860 5.744247 0.976776 3.184114 35 H 2.854103 2.261190 6.240961 3.359508 4.114245 36 H 2.453039 7.201808 10.606801 6.015211 6.773023 37 H 4.428904 8.665772 11.306529 6.516447 7.169667 38 H 6.780367 10.743933 12.600893 7.913706 8.667924 39 H 7.116240 9.698034 9.693751 5.743775 7.382641 40 H 4.909279 7.322487 7.941117 3.581878 5.557726 41 H 6.564038 4.515820 2.594784 2.241731 3.684066 42 H 8.880977 4.509914 2.595691 5.985039 6.027204 43 H 7.355700 2.558906 4.512865 5.762482 5.393347 44 H 4.124486 2.311242 6.104765 3.362981 2.074409 45 H 3.460585 3.835978 6.737298 2.730096 2.041769 46 H 4.225119 4.648970 5.544245 2.590451 5.127827 47 H 3.521535 4.385085 6.631423 3.926340 5.936539 48 H 4.645027 3.482839 4.929886 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383807 6.348820 0.000000 9 N 9.029068 11.077009 7.618972 0.000000 10 C 1.321310 1.358097 5.657640 9.762078 0.000000 11 C 2.204519 1.319944 5.597106 11.187964 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273220 4.333058 2.940466 9.943082 4.231073 14 C 4.589384 5.835222 2.469042 10.024015 5.680772 15 C 5.696763 6.822402 3.159805 10.332146 6.695198 16 C 4.677200 6.377215 1.303263 8.881318 5.934401 17 C 5.943389 7.970651 2.304699 7.761209 7.263700 18 C 5.150917 7.275416 1.375945 6.857772 6.449175 19 C 8.095779 10.207888 6.473313 1.162879 8.917714 20 C 5.511314 7.742268 2.454619 5.390909 6.720170 21 C 6.393251 8.655121 3.724016 4.831616 7.565459 22 C 7.106692 9.356621 4.867432 3.508647 8.162104 23 C 7.044784 9.230712 5.076138 2.592529 7.992420 24 C 6.250209 8.375568 4.238422 3.511323 7.190613 25 C 5.433300 7.592198 2.857606 4.834383 6.514141 26 C 3.988639 4.244575 4.400542 11.270057 4.569796 27 C 4.324948 4.252577 5.167487 11.428362 4.621467 28 C 5.398136 4.793350 6.522824 12.739973 5.448423 29 C 6.099677 5.293835 7.193016 13.832572 6.152257 30 C 5.866558 5.283110 6.667065 13.710858 6.112853 31 C 4.880962 4.781070 5.333734 12.494644 5.373831 32 H 2.099694 2.149602 6.274278 9.437104 1.081367 33 H 3.231973 2.148492 6.090117 12.139920 3.144864 34 H 3.182513 4.908101 1.902350 8.094358 4.277821 35 H 5.081583 6.101704 3.318344 10.928126 6.122461 36 H 6.804447 8.862825 3.348067 7.720368 8.114260 37 H 6.752592 8.984406 4.064770 5.637614 7.959290 38 H 7.925824 10.163877 5.828669 3.486415 8.952631 39 H 6.529124 8.519939 4.881245 3.491907 7.336467 40 H 5.057335 7.087937 2.508650 5.651562 6.104431 41 H 4.100117 4.290294 4.914603 10.616405 4.393604 42 H 7.039248 6.003046 8.269764 14.831893 6.964426 43 H 6.670862 5.986907 7.427303 14.625819 6.902128 44 H 3.257206 3.977300 4.061078 10.898555 4.124786 45 H 2.509433 4.196489 2.737830 9.140749 3.748455 46 H 5.573920 6.819368 2.963688 9.587294 6.547153 47 H 6.605471 7.829787 3.475027 10.541236 7.670727 48 H 6.033844 6.809997 4.161064 11.277636 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152577 4.730160 4.783381 3.914721 4.694299 18 C 6.595217 4.327884 4.230246 3.663205 4.348723 19 C 10.230324 8.882760 8.860126 8.893532 9.232965 20 C 7.284058 5.294498 5.230216 4.917838 5.467518 21 C 8.259715 6.318193 6.466223 6.131149 6.767435 22 C 9.124386 7.394788 7.527899 7.325644 7.875347 23 C 9.120603 7.595166 7.562611 7.517965 7.907185 24 C 8.244748 6.768514 6.539463 6.571777 6.834384 25 C 7.283680 5.577552 5.289783 5.211592 5.526859 26 C 3.187784 2.501881 1.520215 2.534913 3.003669 27 C 3.530559 3.554586 2.528351 3.632796 3.691467 28 C 4.168906 4.687580 3.803897 4.786314 4.704176 29 C 4.503651 5.044316 4.345678 5.136568 5.145628 30 C 4.233934 4.364589 3.844057 4.426537 4.674101 31 C 3.585350 3.091976 2.557174 3.118692 3.630326 32 H 3.128483 4.447563 5.156848 6.582594 7.538692 33 H 1.080761 2.852962 3.508404 4.808388 5.814942 34 H 4.295597 2.645907 1.921543 2.493253 3.074592 35 H 4.885647 2.750796 2.170792 1.093455 2.159325 36 H 8.073350 5.684225 5.842373 4.953421 5.699917 37 H 8.504939 6.461485 6.755484 6.299476 7.055877 38 H 9.958028 8.250109 8.488258 8.260482 8.862089 39 H 8.495989 7.238712 6.887853 7.048131 7.168488 40 H 6.745909 5.109795 4.582073 4.582225 4.738117 41 H 3.809768 3.794616 2.720036 3.876127 3.841092 42 H 5.328237 6.089081 5.429933 6.190918 6.118172 43 H 4.911569 5.047594 4.693957 5.099722 5.387772 44 H 2.743724 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746394 4.181840 46 H 5.960959 4.205223 2.766984 2.164609 1.092196 47 H 6.773834 4.715213 3.508133 2.174146 1.093167 48 H 5.768581 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033515 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402340 26 C 3.850661 6.217952 5.720224 10.217203 6.712439 27 C 4.871202 7.219548 6.525796 10.442681 7.322252 28 C 6.131966 8.520192 7.885140 11.776862 8.707324 29 C 6.577223 8.976024 8.528787 12.829393 9.503761 30 C 5.863391 8.196856 7.934523 12.654991 9.048682 31 C 4.511669 6.824615 6.573914 11.416456 7.715001 32 H 6.717552 7.858974 6.955249 8.688536 7.011028 33 H 5.681830 7.573865 7.147674 11.152978 7.986323 34 H 2.438423 4.158147 3.134370 7.031789 3.726187 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174063 5.882001 4.631239 2.673055 3.409293 40 H 3.762712 4.024656 2.679261 4.596059 2.151553 41 H 4.892629 7.118912 6.249192 9.674096 6.856983 42 H 7.645508 10.047785 9.609155 13.845687 10.576906 43 H 6.507027 8.756778 8.636387 13.551733 9.826341 44 H 3.372597 5.092178 4.961939 9.806318 6.069308 45 H 2.548818 3.861795 3.477729 8.049274 4.410258 46 H 2.756492 4.803649 4.175087 8.525127 5.056953 47 H 2.704896 4.535582 4.423419 9.433459 5.598575 48 H 3.435119 5.728400 5.400113 10.195732 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961579 7.862369 6.660554 27 C 8.639136 9.535592 9.288873 8.078746 7.007692 28 C 10.025499 10.920468 10.649300 9.419000 8.374428 29 C 10.786263 11.782325 11.638442 10.462432 9.334672 30 C 10.268268 11.367150 11.386864 10.303462 9.083357 31 C 8.911381 10.036437 10.117917 9.085109 7.830564 32 H 7.761413 8.185151 7.909276 7.165170 6.686149 33 H 8.994887 9.944508 9.993461 9.095089 8.052667 34 H 5.046316 5.933759 5.780067 4.672026 3.486322 35 H 6.797128 8.063771 8.385360 7.525353 6.151708 36 H 2.940124 4.261123 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190153 8.970361 8.591799 7.330644 6.363149 42 H 11.865151 12.848927 12.675958 11.480412 10.375947 43 H 10.999975 12.151718 12.254726 11.216853 9.963310 44 H 7.014837 8.169442 8.490476 7.730023 6.501680 45 H 5.329029 6.429457 6.741458 6.042609 4.859310 46 H 6.421431 7.399889 7.262381 6.094714 4.867642 47 H 6.813356 7.961423 8.092918 7.109056 5.797987 48 H 7.821819 8.914317 8.894383 7.769390 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454296 6.250329 7.045529 7.114167 33 H 3.003866 3.439699 3.809148 3.825692 3.427346 34 H 3.193491 3.610494 4.997590 5.877850 5.633202 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272079 8.294961 9.591129 10.017105 9.193429 37 H 8.274171 9.081181 10.453939 11.100061 10.457237 38 H 9.982904 10.554114 11.939681 12.772537 12.313102 39 H 8.090877 8.121499 9.406837 10.543289 10.526765 40 H 5.850882 6.085926 7.431117 8.438505 8.276084 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959724 4.887282 4.937913 4.012276 45 H 3.452594 4.467018 5.684715 6.104645 5.407503 46 H 3.330279 3.687993 4.792464 5.498564 5.264549 47 H 4.011964 4.752238 5.686138 6.010540 5.442428 48 H 2.666318 3.208603 3.972329 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985640 4.160225 0.000000 34 H 4.430154 4.904152 4.871770 0.000000 35 H 2.818475 7.099682 4.746426 3.496035 0.000000 36 H 7.823065 8.658695 8.503199 5.196763 5.216680 37 H 9.077268 8.223414 9.177927 5.574815 6.812903 38 H 10.968048 8.931106 10.784769 6.955779 8.937268 39 H 9.386356 7.220417 9.367237 4.969286 8.062792 40 H 7.080893 6.347605 7.469308 2.716917 5.603332 41 H 3.370826 5.078898 4.003749 3.170889 4.529640 42 H 3.392104 7.810206 4.588068 6.932726 6.068785 43 H 2.137154 7.923262 3.976936 6.554194 4.568835 44 H 2.783445 5.160958 2.709673 3.634152 2.581677 45 H 4.090471 4.596335 3.803750 2.544768 3.047866 46 H 4.263417 7.280265 6.127760 2.638604 3.063296 47 H 4.439473 8.510895 6.752213 3.891696 2.521596 48 H 3.086874 7.768240 5.615353 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326240 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743715 10.009865 7.271399 5.399483 42 H 11.085381 12.184621 13.843449 11.519449 9.460381 43 H 9.704462 11.105267 13.066682 11.492358 9.196623 44 H 5.979360 7.016394 8.971322 8.255866 6.075078 45 H 4.761632 5.419018 7.242104 6.629213 4.570214 46 H 5.819866 6.867585 8.431891 6.314251 3.972006 47 H 5.435425 7.015245 8.902931 7.514374 5.115282 48 H 6.733472 8.114480 9.912036 8.024179 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933762 4.492461 0.000000 45 H 4.541888 7.159915 6.058749 1.774487 0.000000 46 H 3.526080 6.463852 6.099975 4.760914 4.392314 47 H 4.919925 6.935397 6.024054 4.927446 4.838892 48 H 3.562828 5.198339 4.597862 4.426218 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696203810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152434602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3480 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2307 2105. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000138 -0.000003236 -0.000002215 2 9 -0.000000400 -0.000001501 -0.000001114 3 9 0.000002526 0.000003094 0.000001529 4 8 0.000000707 0.000001011 0.000000222 5 7 -0.000002200 0.000000944 0.000001220 6 7 -0.000002383 0.000001189 0.000001404 7 7 -0.000002874 0.000002486 0.000002457 8 7 0.000000431 -0.000000944 -0.000000872 9 7 -0.000000327 0.000001670 0.000001178 10 6 -0.000002918 0.000002530 0.000002425 11 6 -0.000002291 0.000001004 0.000001379 12 6 -0.000001438 -0.000000272 0.000000221 13 6 0.000000245 -0.000000069 -0.000000081 14 6 0.000000841 -0.000001333 -0.000001064 15 6 0.000002512 -0.000001065 -0.000001393 16 6 0.000000223 -0.000001726 -0.000001400 17 6 -0.000000653 -0.000002824 -0.000001817 18 6 -0.000000155 -0.000001627 -0.000001054 19 6 -0.000000067 0.000001022 0.000000985 20 6 -0.000000172 -0.000000921 -0.000000540 21 6 -0.000001021 -0.000001395 -0.000000675 22 6 -0.000001090 -0.000000709 -0.000000257 23 6 -0.000000284 0.000000436 0.000000332 24 6 0.000000636 0.000000901 0.000000446 25 6 0.000000673 0.000000249 -0.000000023 26 6 0.000000832 0.000000319 0.000000093 27 6 0.000001375 0.000001521 0.000000788 28 6 0.000001830 0.000001923 0.000000924 29 6 0.000001443 0.000001232 0.000000482 30 6 0.000000692 0.000000036 -0.000000111 31 6 0.000000353 -0.000000308 -0.000000342 32 1 -0.000003183 0.000003152 0.000003018 33 1 -0.000002240 0.000000925 0.000001204 34 1 0.000000507 0.000000519 0.000000204 35 1 0.000000513 -0.000002044 -0.000001491 36 1 -0.000000912 -0.000003529 -0.000002237 37 1 -0.000001647 -0.000002274 -0.000001205 38 1 -0.000001672 -0.000001119 -0.000000357 39 1 0.000001257 0.000001797 0.000000970 40 1 0.000001277 0.000000629 0.000000085 41 1 0.000001710 0.000002112 0.000001094 42 1 0.000001785 0.000001582 0.000000652 43 1 0.000000451 -0.000000570 -0.000000512 44 1 -0.000001826 -0.000001055 -0.000000190 45 1 -0.000001817 -0.000000721 -0.000000020 46 1 0.000002966 -0.000000333 -0.000000970 47 1 0.000003005 -0.000001893 -0.000002088 48 1 0.000002917 -0.000000818 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000061 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -7.73D-12 DEPred=-7.35D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.84649572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. 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 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 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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=-1.252417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974798 6.693974 2 9 0 -2.038128 10.787586 2.824713 3 9 0 2.440946 9.512464 0.035170 4 8 0 1.047966 8.396773 4.481100 5 7 0 1.087945 11.138989 5.108307 6 7 0 2.083363 10.848640 5.971069 7 7 0 2.747605 12.428231 4.491597 8 7 0 -0.526357 7.362085 6.472249 9 7 0 3.815193 4.285610 11.925228 10 6 0 3.051657 11.648977 5.561524 11 6 0 1.503439 12.072351 4.231493 12 6 0 -0.148078 10.400037 5.135559 13 6 0 -0.088708 9.166193 4.191895 14 6 0 -1.387573 8.313194 4.362779 15 6 0 -1.368401 7.090119 3.438881 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201037 7.295013 8.054206 18 6 0 -0.886084 7.039122 7.760471 19 6 0 3.019300 4.756718 11.220318 20 6 0 0.115068 6.461039 8.663560 21 6 0 -0.087277 6.431119 10.051187 22 6 0 0.859983 5.870682 10.893296 23 6 0 2.038729 5.334187 10.354920 24 6 0 2.256667 5.367991 8.970768 25 6 0 1.300296 5.927595 8.137031 26 6 0 0.048404 9.649378 2.757048 27 6 0 1.189589 9.340264 2.017450 28 6 0 1.330598 9.824672 0.724676 29 6 0 0.366473 10.621249 0.122431 30 6 0 -0.777355 10.936645 0.850033 31 6 0 -0.915589 10.450052 2.140769 32 1 0 4.011460 11.675339 6.058956 33 1 0 0.873581 12.455469 3.441213 34 1 0 0.878916 7.970455 5.343520 35 1 0 -2.246654 8.942984 4.115821 36 1 0 -2.738715 7.101025 8.971624 37 1 0 -0.983914 6.867229 10.480750 38 1 0 0.701025 5.852560 11.966630 39 1 0 3.171256 4.953711 8.558866 40 1 0 1.460918 5.950241 7.064512 41 1 0 1.965240 8.729727 2.462913 42 1 0 0.512654 10.983699 -0.889365 43 1 0 -1.563612 11.555344 0.430265 44 1 0 -0.969563 11.061134 4.855779 45 1 0 -0.295169 10.072933 6.166296 46 1 0 -0.483390 6.483234 3.642201 47 1 0 -2.259512 6.476103 3.593539 48 1 0 -1.340544 7.402892 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240706 4.790768 0.000000 5 N 5.404233 3.887238 5.496628 2.813314 0.000000 6 N 5.880674 5.185554 6.094926 3.050197 1.348895 7 N 7.594306 5.326674 5.334368 4.375104 2.190194 8 N 2.554237 5.227239 7.407091 2.741121 4.327968 9 N 9.347171 12.623646 13.060706 8.942832 10.043759 10 C 7.166393 5.842777 5.956362 3.969751 2.078860 11 C 6.565018 4.021486 5.004105 3.712093 1.346330 12 C 4.052355 3.010398 5.788333 2.423202 1.440328 13 C 4.016548 2.880684 4.878259 1.402738 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830028 15 C 3.745349 3.807493 5.653682 2.938094 5.021351 16 C 1.737269 4.195225 7.175795 2.927356 4.236827 17 C 1.715935 6.290644 9.527330 4.953481 5.854218 18 C 2.542637 6.303959 8.767373 4.042034 5.266846 19 C 8.187103 11.508046 12.167955 7.909058 9.045451 20 C 3.981205 7.579407 9.442988 4.702163 5.955630 21 C 4.702655 8.660632 10.779944 6.014851 6.926560 22 C 6.077075 9.883169 11.561181 6.894398 7.827714 23 C 6.762002 10.152061 11.140782 6.697970 7.882047 24 C 6.290517 9.251555 9.851676 5.549017 7.041941 25 C 4.973160 7.936329 8.932666 4.418862 6.031326 26 C 5.250954 2.377754 3.626516 2.353827 2.971196 27 C 6.422946 3.628302 2.350528 2.641932 3.577588 28 C 7.600969 4.084810 1.343788 4.028585 4.582851 29 C 7.841917 3.621063 2.353818 4.940721 5.064340 30 C 6.917149 2.347579 3.612445 4.792432 4.653298 31 C 5.584534 1.357130 4.071725 3.680849 3.646239 32 H 7.950026 6.917076 6.590185 4.692646 3.120632 33 H 6.755085 3.411737 4.766449 4.193422 2.135012 34 H 4.103580 4.773863 5.744241 0.976776 3.184121 35 H 2.854103 2.261195 6.240962 3.359508 4.114245 36 H 2.453040 7.201810 10.606796 6.015207 6.773012 37 H 4.428905 8.665764 11.306506 6.516428 7.169635 38 H 6.780368 10.743932 12.600871 7.913693 8.667907 39 H 7.116239 9.698056 9.693759 5.743797 7.382696 40 H 4.909276 7.322509 7.941130 3.581908 5.557783 41 H 6.564033 4.515821 2.594784 2.241725 3.684060 42 H 8.880978 4.509914 2.595691 5.985035 6.027200 43 H 7.355701 2.558905 4.512865 5.762480 5.393346 44 H 4.124466 2.311253 6.104771 3.362980 2.074409 45 H 3.460571 3.835989 6.737295 2.730093 2.041768 46 H 4.225129 4.648972 5.544244 2.590450 5.127827 47 H 3.521552 4.385088 6.631423 3.926340 5.936539 48 H 4.645036 3.482840 4.929888 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348830 0.000000 9 N 9.029098 11.077043 7.618973 0.000000 10 C 1.321310 1.358097 5.657654 9.762115 0.000000 11 C 2.204519 1.319944 5.597112 11.187989 2.084516 12 C 2.424592 3.593499 3.340507 9.959586 3.461156 13 C 3.273221 4.333057 2.940469 9.943087 4.231074 14 C 4.589387 5.835222 2.469041 10.024014 5.680775 15 C 5.696765 6.822401 3.159798 10.332135 6.695201 16 C 4.677204 6.377216 1.303263 8.881318 5.934405 17 C 5.943383 7.970644 2.304699 7.761208 7.263694 18 C 5.150922 7.275419 1.375945 6.857772 6.449181 19 C 8.095807 10.207919 6.473313 1.162879 8.917747 20 C 5.511327 7.742280 2.454619 5.390909 6.720184 21 C 6.393240 8.655110 3.724014 4.831617 7.565448 22 C 7.106689 9.356618 4.867430 3.508648 8.162102 23 C 7.044809 9.230738 5.076137 2.592529 7.992449 24 C 6.250259 8.375618 4.238423 3.511323 7.190670 25 C 5.433348 7.592243 2.857608 4.834383 6.514193 26 C 3.988636 4.244570 4.400543 11.270059 4.569794 27 C 4.324943 4.252570 5.167485 11.428359 4.621462 28 C 5.398129 4.793341 6.522822 12.739968 5.448415 29 C 6.099671 5.293825 7.193016 13.832571 6.152250 30 C 5.866554 5.283101 6.667068 13.710861 6.112847 31 C 4.880961 4.781064 5.333737 12.494650 5.373828 32 H 2.099694 2.149602 6.274293 9.437148 1.081367 33 H 3.231972 2.148492 6.090120 12.139942 3.144864 34 H 3.182524 4.908109 1.902350 8.094361 4.277833 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804438 8.862814 3.348067 7.720366 8.114250 37 H 6.752558 8.984371 4.064765 5.637615 7.959254 38 H 7.925807 10.163860 5.828666 3.486416 8.952613 39 H 6.529195 8.520012 4.881248 3.491906 7.336548 40 H 5.057407 7.088005 2.508654 5.651563 6.104508 41 H 4.100110 4.290289 4.914599 10.616399 4.393599 42 H 7.039242 6.003035 8.269764 14.831890 6.964417 43 H 6.670859 5.986898 7.427306 14.625825 6.902123 44 H 3.257205 3.977301 4.061080 10.898566 4.124785 45 H 2.509431 4.196489 2.737836 9.140759 3.748454 46 H 5.573922 6.819368 2.963680 9.587279 6.547156 47 H 6.605474 7.829786 3.475020 10.541221 7.670730 48 H 6.033845 6.809995 4.161059 11.277624 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313948 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552397 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152568 4.730149 4.783376 3.914722 4.694304 18 C 6.595218 4.327883 4.230245 3.663204 4.348721 19 C 10.230346 8.882771 8.860130 8.893531 9.232954 20 C 7.284066 5.294502 5.230217 4.917838 5.467513 21 C 8.259704 6.318180 6.466214 6.131146 6.767433 22 C 9.124382 7.394780 7.527893 7.325641 7.875342 23 C 9.120622 7.595176 7.562614 7.517964 7.907176 24 C 8.244788 6.768539 6.539476 6.571778 6.834370 25 C 7.283716 5.577577 5.289796 5.211593 5.526845 26 C 3.187776 2.501882 1.520215 2.534914 3.003671 27 C 3.530550 3.554585 2.528350 3.632796 3.691468 28 C 4.168896 4.687581 3.803897 4.786315 4.704177 29 C 4.503641 5.044318 4.345678 5.136569 5.145630 30 C 4.233925 4.364593 3.844057 4.426539 4.674103 31 C 3.585342 3.091980 2.557175 3.118695 3.630328 32 H 3.128483 4.447562 5.156850 6.582598 7.538696 33 H 1.080761 2.852962 3.508398 4.808382 5.814935 34 H 4.295601 2.645910 1.921543 2.493250 3.074585 35 H 4.885644 2.750798 2.170792 1.093454 2.159325 36 H 8.073338 5.684213 5.842368 4.953422 5.699923 37 H 8.504906 6.461457 6.755466 6.299470 7.055879 38 H 9.958012 8.250094 8.488247 8.260478 8.862086 39 H 8.496046 7.238748 6.887873 7.048134 7.168470 40 H 6.745965 5.109836 4.582098 4.582228 4.738098 41 H 3.809760 3.794613 2.720034 3.876126 3.841092 42 H 5.328227 6.089083 5.429933 6.190919 6.118174 43 H 4.911561 5.047599 4.693958 5.099724 5.387774 44 H 2.743727 1.090947 2.192590 2.822934 4.235049 45 H 3.313024 1.091353 2.182444 2.746397 4.181841 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715214 3.508134 2.174146 1.093167 48 H 5.768575 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217205 6.712439 27 C 4.871201 7.219544 6.525792 10.442677 7.322248 28 C 6.131965 8.520189 7.885136 11.776857 8.707320 29 C 6.577224 8.976023 8.528786 12.829392 9.503759 30 C 5.863393 8.196856 7.934524 12.654995 9.048684 31 C 4.511671 6.824615 6.573915 11.416462 7.715003 32 H 6.717558 7.858969 6.955257 8.688576 7.011045 33 H 5.681826 7.573855 7.147673 11.152997 7.986328 34 H 2.438421 4.158143 3.134367 7.031792 3.726187 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892627 7.118906 6.249186 9.674089 6.856975 42 H 7.645509 10.047785 9.609153 13.845685 10.576904 43 H 6.507030 8.756780 8.636389 13.551739 9.826345 44 H 3.372592 5.092163 4.961934 9.806327 6.069308 45 H 2.548819 3.861784 3.477727 8.049284 4.410261 46 H 2.756493 4.803653 4.175084 8.525113 5.056945 47 H 2.704896 4.535591 4.423417 9.433445 5.598569 48 H 3.435119 5.728405 5.400111 10.195721 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973710 9.007537 8.961581 7.862380 6.660565 27 C 8.639122 9.535579 9.288869 8.078752 7.007699 28 C 10.025486 10.920455 10.649296 9.419004 8.374433 29 C 10.786253 11.782315 11.638440 10.462438 9.334679 30 C 10.268262 11.367145 11.386867 10.303472 9.083367 31 C 8.911376 10.036433 10.117921 9.085121 7.830576 32 H 7.761404 8.185151 7.909310 7.165235 6.686208 33 H 8.994875 9.944503 9.993476 9.095122 8.052697 34 H 5.046307 5.933752 5.780070 4.672038 3.486337 35 H 6.797127 8.063770 8.385361 7.525356 6.151711 36 H 2.940128 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970345 8.591791 7.330647 6.363153 42 H 11.865141 12.848917 12.675955 11.480417 10.375953 43 H 10.999971 12.151716 12.254731 11.216865 9.963321 44 H 7.014822 8.169433 8.490483 7.730044 6.501700 45 H 5.329015 6.429449 6.741466 6.042632 4.859334 46 H 6.421427 7.399881 7.262368 6.094695 4.867625 47 H 6.813357 7.961421 8.092905 7.109035 5.797966 48 H 7.821816 8.914312 8.894373 7.769376 6.492912 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541925 5.454292 6.250322 7.045521 7.114161 33 H 3.003855 3.439689 3.809137 3.825681 3.427335 34 H 3.193489 3.610490 4.997585 5.877846 5.633200 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272076 8.294956 9.591126 10.017104 9.193430 37 H 8.274153 9.081160 10.453918 11.100044 10.457223 38 H 9.982892 10.554096 11.939663 12.772523 12.313092 39 H 8.090895 8.121513 9.406849 10.543302 10.526782 40 H 5.850903 6.085944 7.431132 8.438520 8.276101 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959728 4.887289 4.937922 4.012287 45 H 3.452595 4.467016 5.684714 6.104647 5.407509 46 H 3.330280 3.687993 4.792464 5.498564 5.264550 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666320 3.208605 3.972331 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985628 4.160224 0.000000 34 H 4.430154 4.904166 4.871771 0.000000 35 H 2.818478 7.099685 4.746420 3.496033 0.000000 36 H 7.823065 8.658686 8.503187 5.196759 5.216681 37 H 9.077255 8.223378 9.177897 5.574798 6.812899 38 H 10.968040 8.931088 10.784753 6.955768 8.937266 39 H 9.386374 7.220511 9.367286 4.969307 8.062796 40 H 7.080913 6.347689 7.469355 2.716948 5.603337 41 H 3.370826 5.078895 4.003741 3.170882 4.529639 42 H 3.392104 7.810197 4.588058 6.932723 6.068788 43 H 2.137154 7.923256 3.976926 6.554193 4.568839 44 H 2.783454 5.160957 2.709676 3.634153 2.581678 45 H 4.090477 4.596333 3.803752 2.544769 3.047872 46 H 4.263418 7.280270 6.127752 2.638596 3.063296 47 H 4.439475 8.510900 6.752206 3.891690 2.521596 48 H 3.086876 7.768242 5.615344 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753767 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743690 10.009844 7.271411 5.399501 42 H 11.085380 12.184603 13.843434 11.519461 9.460395 43 H 9.704464 11.105256 13.066676 11.492375 9.196641 44 H 5.979343 7.016363 8.971304 8.255898 6.075111 45 H 4.761619 5.418987 7.242087 6.629247 4.570254 46 H 5.819872 6.867585 8.431886 6.314227 3.971981 47 H 5.435436 7.015255 8.902934 7.514345 5.115250 48 H 6.733479 8.114480 9.912032 8.024163 5.638473 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933772 4.492473 0.000000 45 H 4.541882 7.159918 6.058757 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760915 4.392313 47 H 4.919925 6.935399 6.024057 4.927447 4.838895 48 H 3.562829 5.198341 4.597863 4.426221 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694827891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151058470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 0.000008 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-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 2.89D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000402 -0.000003249 -0.000002201 2 9 -0.000000272 -0.000001578 -0.000000829 3 9 0.000002526 0.000003083 0.000001530 4 8 0.000000759 0.000000646 0.000000680 5 7 -0.000001975 0.000000531 0.000000881 6 7 -0.000002445 0.000001723 0.000001864 7 7 -0.000002835 0.000002227 0.000002329 8 7 0.000000339 -0.000001012 -0.000000824 9 7 -0.000000232 0.000001647 0.000001256 10 6 -0.000002755 0.000002281 0.000002324 11 6 -0.000002538 0.000001650 0.000001688 12 6 -0.000001484 -0.000000445 -0.000000002 13 6 0.000000130 -0.000000151 -0.000000214 14 6 0.000000904 -0.000001212 -0.000001164 15 6 0.000002552 -0.000001058 -0.000001387 16 6 0.000000582 -0.000001710 -0.000001220 17 6 -0.000000456 -0.000002837 -0.000001904 18 6 -0.000000062 -0.000001592 -0.000001080 19 6 -0.000000344 0.000001128 0.000000763 20 6 -0.000000154 -0.000000909 -0.000000666 21 6 -0.000001005 -0.000001407 -0.000000785 22 6 -0.000001011 -0.000000772 -0.000000254 23 6 -0.000000182 0.000000416 0.000000330 24 6 0.000000605 0.000000944 0.000000516 25 6 0.000000604 0.000000275 0.000000060 26 6 0.000000514 0.000000418 0.000000011 27 6 0.000001472 0.000001556 0.000000649 28 6 0.000001761 0.000001968 0.000000942 29 6 0.000001496 0.000001227 0.000000480 30 6 0.000000773 0.000000044 -0.000000183 31 6 0.000000334 -0.000000446 -0.000000299 32 1 -0.000003185 0.000003126 0.000002995 33 1 -0.000002233 0.000000941 0.000001233 34 1 0.000000645 0.000000498 0.000000234 35 1 0.000000434 -0.000001949 -0.000001550 36 1 -0.000000952 -0.000003516 -0.000002233 37 1 -0.000001679 -0.000002314 -0.000001177 38 1 -0.000001700 -0.000001135 -0.000000367 39 1 0.000001226 0.000001849 0.000000975 40 1 0.000001298 0.000000646 0.000000160 41 1 0.000001665 0.000002146 0.000001021 42 1 0.000001775 0.000001583 0.000000662 43 1 0.000000441 -0.000000559 -0.000000509 44 1 -0.000001948 -0.000000991 -0.000000324 45 1 -0.000001833 -0.000000717 -0.000000066 46 1 0.000002945 -0.000000314 -0.000000968 47 1 0.000002989 -0.000001883 -0.000002076 48 1 0.000002918 -0.000000795 -0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000070 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= 5.28D-11 DEPred=-1.25D-11 R=-4.21D+00 Trust test=-4.21D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-5.84780606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018568D-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 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 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0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-8.607562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974788 6.693969 2 9 0 -2.038125 10.787590 2.824722 3 9 0 2.440935 9.512463 0.035159 4 8 0 1.047965 8.396766 4.481097 5 7 0 1.087953 11.138980 5.108310 6 7 0 2.083367 10.848625 5.971074 7 7 0 2.747622 12.428213 4.491605 8 7 0 -0.526357 7.362088 6.472249 9 7 0 3.815198 4.285632 11.925235 10 6 0 3.051667 11.648955 5.561531 11 6 0 1.503453 12.072345 4.231500 12 6 0 -0.148074 10.400035 5.135556 13 6 0 -0.088707 9.166190 4.191892 14 6 0 -1.387574 8.313195 4.362778 15 6 0 -1.368407 7.090121 3.438878 16 6 0 -1.515885 7.867164 5.790906 17 6 0 -2.201041 7.295005 8.054201 18 6 0 -0.886085 7.039120 7.760469 19 6 0 3.019303 4.756736 11.220323 20 6 0 0.115067 6.461042 8.663560 21 6 0 -0.087288 6.431106 10.051185 22 6 0 0.859973 5.870673 10.893295 23 6 0 2.038731 5.334199 10.354923 24 6 0 2.256678 5.368019 8.970773 25 6 0 1.300306 5.927618 8.137035 26 6 0 0.048403 9.649376 2.757045 27 6 0 1.189585 9.340261 2.017443 28 6 0 1.330590 9.824672 0.724670 29 6 0 0.366464 10.621253 0.122430 30 6 0 -0.777360 10.936650 0.850037 31 6 0 -0.915590 10.450054 2.140772 32 1 0 4.011470 11.675310 6.058963 33 1 0 0.873597 12.455469 3.441221 34 1 0 0.878917 7.970452 5.343518 35 1 0 -2.246653 8.942988 4.115822 36 1 0 -2.738720 7.101014 8.971617 37 1 0 -0.983934 6.867198 10.480746 38 1 0 0.701008 5.852539 11.966628 39 1 0 3.171276 4.953756 8.558873 40 1 0 1.460936 5.950276 7.064518 41 1 0 1.965236 8.729722 2.462901 42 1 0 0.512643 10.983705 -0.889366 43 1 0 -1.563617 11.555352 0.430273 44 1 0 -0.969555 11.061136 4.855773 45 1 0 -0.295170 10.072931 6.166292 46 1 0 -0.483398 6.483233 3.642196 47 1 0 -2.259520 6.476108 3.593537 48 1 0 -1.340551 7.402895 2.391824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240704 4.790773 0.000000 5 N 5.404240 3.887237 5.496633 2.813314 0.000000 6 N 5.880677 5.185552 6.094938 3.050197 1.348895 7 N 7.594314 5.326680 5.334376 4.375101 2.190194 8 N 2.554237 5.227232 7.407095 2.741119 4.327960 9 N 9.347172 12.623636 13.060714 8.942829 10.043740 10 C 7.166398 5.842779 5.956373 3.969747 2.078860 11 C 6.565027 4.021492 5.004113 3.712095 1.346330 12 C 4.052364 3.010390 5.788333 2.423203 1.440328 13 C 4.016551 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439844 3.830028 15 C 3.745343 3.807491 5.653683 2.938094 5.021351 16 C 1.737269 4.195220 7.175797 2.927355 4.236825 17 C 1.715935 6.290639 9.527334 4.953483 5.854220 18 C 2.542637 6.303953 8.767377 4.042034 5.266842 19 C 8.187103 11.508036 12.167963 7.909055 9.045433 20 C 3.981205 7.579399 9.442994 4.702162 5.955621 21 C 4.702655 8.660628 10.779955 6.014856 6.926564 22 C 6.077075 9.883164 11.561193 6.894402 7.827713 23 C 6.762003 10.152052 11.140789 6.697967 7.882031 24 C 6.290518 9.251542 9.851678 5.549008 7.041913 25 C 4.973161 7.936316 8.932667 4.418852 6.031299 26 C 5.250955 2.377753 3.626516 2.353829 2.971200 27 C 6.422948 3.628301 2.350528 2.641937 3.577593 28 C 7.600969 4.084809 1.343788 4.028590 4.582857 29 C 7.841916 3.621063 2.353818 4.940725 5.064344 30 C 6.917147 2.347579 3.612445 4.792434 4.653301 31 C 5.584533 1.357130 4.071725 3.680850 3.646242 32 H 7.950028 6.917078 6.590197 4.692640 3.120632 33 H 6.755097 3.411747 4.766455 4.193425 2.135012 34 H 4.103583 4.773860 5.744247 0.976776 3.184115 35 H 2.854103 2.261190 6.240961 3.359508 4.114245 36 H 2.453039 7.201805 10.606800 6.015209 6.773016 37 H 4.428904 8.665766 11.306522 6.516439 7.169652 38 H 6.780367 10.743930 12.600886 7.913700 8.667913 39 H 7.116240 9.698040 9.693756 5.743782 7.382657 40 H 4.909278 7.322493 7.941124 3.581888 5.557744 41 H 6.564037 4.515820 2.594784 2.241731 3.684066 42 H 8.880976 4.509914 2.595691 5.985039 6.027205 43 H 7.355698 2.558906 4.512865 5.762482 5.393349 44 H 4.124481 2.311242 6.104764 3.362981 2.074409 45 H 3.460578 3.835977 6.737298 2.730096 2.041768 46 H 4.225123 4.648970 5.544246 2.590450 5.127827 47 H 3.521541 4.385085 6.631424 3.926340 5.936539 48 H 4.645030 3.482839 4.929887 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383808 6.348820 0.000000 9 N 9.029072 11.077012 7.618973 0.000000 10 C 1.321310 1.358097 5.657640 9.762081 0.000000 11 C 2.204519 1.319944 5.597106 11.187967 2.084516 12 C 2.424593 3.593499 3.340503 9.959577 3.461156 13 C 3.273221 4.333057 2.940467 9.943083 4.231074 14 C 4.589385 5.835222 2.469042 10.024014 5.680772 15 C 5.696763 6.822401 3.159802 10.332143 6.695199 16 C 4.677198 6.377213 1.303263 8.881318 5.934399 17 C 5.943381 7.970645 2.304699 7.761209 7.263692 18 C 5.150913 7.275412 1.375945 6.857772 6.449171 19 C 8.095783 10.207890 6.473313 1.162879 8.917716 20 C 5.511313 7.742266 2.454619 5.390909 6.720167 21 C 6.393240 8.655110 3.724016 4.831616 7.565447 22 C 7.106684 9.356612 4.867431 3.508648 8.162094 23 C 7.044786 9.230713 5.076137 2.592529 7.992421 24 C 6.250222 8.375579 4.238422 3.511323 7.190626 25 C 5.433312 7.592208 2.857607 4.834383 6.514153 26 C 3.988641 4.244575 4.400542 11.270057 4.569798 27 C 4.324951 4.252576 5.167487 11.428362 4.621469 28 C 5.398139 4.793350 6.522824 12.739972 5.448425 29 C 6.099679 5.293837 7.193016 13.832572 6.152260 30 C 5.866560 5.283112 6.667065 13.710858 6.112855 31 C 4.880964 4.781072 5.333734 12.494645 5.373833 32 H 2.099694 2.149602 6.274278 9.437107 1.081367 33 H 3.231973 2.148492 6.090117 12.139923 3.144864 34 H 3.182515 4.908101 1.902350 8.094358 4.277822 35 H 5.081583 6.101704 3.318345 10.928126 6.122462 36 H 6.804438 8.862816 3.348067 7.720368 8.114250 37 H 6.752572 8.984387 4.064768 5.637615 7.959269 38 H 7.925810 10.163862 5.828668 3.486415 8.952615 39 H 6.529145 8.519957 4.881246 3.491907 7.336489 40 H 5.057357 7.087956 2.508651 5.651563 6.104453 41 H 4.100120 4.290293 4.914603 10.616405 4.393605 42 H 7.039251 6.003047 8.269764 14.831892 6.964428 43 H 6.670864 5.986909 7.427303 14.625820 6.902131 44 H 3.257206 3.977301 4.061080 10.898559 4.124785 45 H 2.509432 4.196489 2.737832 9.140753 3.748455 46 H 5.573921 6.819367 2.963685 9.587289 6.547153 47 H 6.605471 7.829786 3.475025 10.541232 7.670727 48 H 6.033846 6.809997 4.161062 11.277632 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152572 4.730155 4.783379 3.914721 4.694301 18 C 6.595215 4.327883 4.230246 3.663204 4.348722 19 C 10.230326 8.882763 8.860127 8.893531 9.232961 20 C 7.284057 5.294499 5.230216 4.917838 5.467516 21 C 8.259707 6.318187 6.466219 6.131148 6.767434 22 C 9.124380 7.394784 7.527896 7.325643 7.875346 23 C 9.120605 7.595169 7.562611 7.517964 7.907182 24 C 8.244758 6.768523 6.539467 6.571778 6.834379 25 C 7.283689 5.577561 5.289787 5.211592 5.526854 26 C 3.187784 2.501881 1.520215 2.534913 3.003670 27 C 3.530558 3.554586 2.528351 3.632796 3.691468 28 C 4.168905 4.687580 3.803897 4.786315 4.704177 29 C 4.503651 5.044316 4.345678 5.136568 5.145629 30 C 4.233935 4.364589 3.844057 4.426537 4.674101 31 C 3.585351 3.091976 2.557173 3.118692 3.630327 32 H 3.128483 4.447563 5.156849 6.582594 7.538692 33 H 1.080761 2.852962 3.508403 4.808388 5.814942 34 H 4.295597 2.645908 1.921543 2.493253 3.074590 35 H 4.885648 2.750796 2.170792 1.093455 2.159325 36 H 8.073343 5.684220 5.842371 4.953421 5.699919 37 H 8.504923 6.461474 6.755477 6.299473 7.055878 38 H 9.958017 8.250103 8.488253 8.260481 8.862088 39 H 8.496005 7.238725 6.887860 7.048132 7.168482 40 H 6.745926 5.109810 4.582082 4.582226 4.738111 41 H 3.809766 3.794616 2.720036 3.876127 3.841093 42 H 5.328237 6.089081 5.429933 6.190918 6.118173 43 H 4.911571 5.047594 4.693957 5.099722 5.387773 44 H 2.743725 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746394 4.181839 46 H 5.960958 4.205223 2.766984 2.164609 1.092196 47 H 6.773834 4.715213 3.508133 2.174146 1.093167 48 H 5.768581 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972022 4.411234 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217203 6.712439 27 C 4.871202 7.219547 6.525795 10.442680 7.322251 28 C 6.131966 8.520191 7.885139 11.776861 8.707323 29 C 6.577223 8.976023 8.528786 12.829393 9.503760 30 C 5.863391 8.196854 7.934522 12.654992 9.048682 31 C 4.511668 6.824614 6.573913 11.416457 7.715000 32 H 6.717550 7.858965 6.955244 8.688538 7.011025 33 H 5.681830 7.573861 7.147672 11.152980 7.986323 34 H 2.438422 4.158145 3.134368 7.031789 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748179 2.727460 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674095 6.856982 42 H 7.645508 10.047784 9.609154 13.845687 10.576906 43 H 6.507026 8.756776 8.636386 13.551734 9.826341 44 H 3.372596 5.092174 4.961939 9.806321 6.069309 45 H 2.548816 3.861789 3.477727 8.049279 4.410259 46 H 2.756492 4.803650 4.175086 8.525122 5.056950 47 H 2.704896 4.535585 4.423419 9.433455 5.598573 48 H 3.435119 5.728402 5.400113 10.195728 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007542 8.961579 7.862373 6.660558 27 C 8.639131 9.535588 9.288873 8.078750 7.007695 28 C 10.025495 10.920464 10.649300 9.419003 8.374431 29 C 10.786259 11.782321 11.638442 10.462435 9.334675 30 C 10.268264 11.367147 11.386865 10.303465 9.083360 31 C 8.911378 10.036434 10.117917 9.085113 7.830567 32 H 7.761400 8.185139 7.909277 7.165183 6.686161 33 H 8.994880 9.944503 9.993463 9.095098 8.052676 34 H 5.046311 5.933755 5.780067 4.672029 3.486326 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190148 8.970357 8.591798 7.330647 6.363152 42 H 11.865147 12.848923 12.675957 11.480415 10.375950 43 H 10.999972 12.151715 12.254726 11.216857 9.963313 44 H 7.014832 8.169440 8.490479 7.730031 6.501688 45 H 5.329024 6.429454 6.741461 6.042618 4.859320 46 H 6.421429 7.399886 7.262377 6.094707 4.867636 47 H 6.813357 7.961423 8.092914 7.109049 5.797980 48 H 7.821818 8.914315 8.894379 7.769385 6.492920 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454298 6.250333 7.045532 7.114170 33 H 3.003864 3.439696 3.809144 3.825690 3.427346 34 H 3.193491 3.610494 4.997590 5.877850 5.633202 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272078 8.294959 9.591128 10.017104 9.193428 37 H 8.274164 9.081174 10.453932 11.100054 10.457230 38 H 9.982899 10.554108 11.939675 12.772532 12.313097 39 H 8.090883 8.121505 9.406843 10.543295 10.526771 40 H 5.850890 6.085934 7.431124 8.438511 8.276090 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959723 4.887281 4.937913 4.012276 45 H 3.452594 4.467018 5.684715 6.104645 5.407503 46 H 3.330279 3.687994 4.792465 5.498565 5.264550 47 H 4.011964 4.752239 5.686138 6.010541 5.442429 48 H 2.666319 3.208604 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413220 0.000000 33 H 2.985640 4.160225 0.000000 34 H 4.430154 4.904153 4.871770 0.000000 35 H 2.818474 7.099682 4.746427 3.496034 0.000000 36 H 7.823063 8.658684 8.503194 5.196761 5.216680 37 H 9.077262 8.223391 9.177914 5.574808 6.812901 38 H 10.968043 8.931088 10.784759 6.955774 8.937267 39 H 9.386362 7.220441 9.367251 4.969293 8.062794 40 H 7.080900 6.347628 7.469323 2.716928 5.603334 41 H 3.370826 5.078900 4.003745 3.170889 4.529640 42 H 3.392104 7.810210 4.588067 6.932727 6.068784 43 H 2.137154 7.923265 3.976937 6.554194 4.568835 44 H 2.783444 5.160958 2.709674 3.634153 2.581677 45 H 4.090471 4.596334 3.803751 2.544770 3.047866 46 H 4.263417 7.280265 6.127758 2.638602 3.063296 47 H 4.439473 8.510896 6.752213 3.891694 2.521596 48 H 3.086875 7.768241 5.615353 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743708 10.009859 7.271405 5.399492 42 H 11.085380 12.184614 13.843443 11.519455 9.460387 43 H 9.704460 11.105260 13.066678 11.492364 9.196629 44 H 5.979355 7.016384 8.971316 8.255878 6.075091 45 H 4.761625 5.419006 7.242097 6.629227 4.570230 46 H 5.819868 6.867585 8.431889 6.314242 3.971997 47 H 5.435429 7.015249 8.902933 7.514364 5.115271 48 H 6.733475 8.114480 9.912034 8.024173 5.638483 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933761 4.492461 0.000000 45 H 4.541888 7.159915 6.058749 1.774487 0.000000 46 H 3.526081 6.463853 6.099976 4.760915 4.392314 47 H 4.919926 6.935398 6.024055 4.927447 4.838892 48 H 3.562828 5.198340 4.597863 4.426218 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696758945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152989700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000149 -0.000003206 -0.000002204 2 9 -0.000000453 -0.000001479 -0.000001095 3 9 0.000002522 0.000003092 0.000001533 4 8 0.000000717 0.000001017 0.000000191 5 7 -0.000002279 0.000001034 0.000001240 6 7 -0.000002319 0.000001121 0.000001374 7 7 -0.000002951 0.000002556 0.000002523 8 7 0.000000410 -0.000000927 -0.000000884 9 7 -0.000000279 0.000001645 0.000001221 10 6 -0.000002882 0.000002523 0.000002416 11 6 -0.000002219 0.000000912 0.000001282 12 6 -0.000001485 -0.000000260 0.000000247 13 6 0.000000241 -0.000000062 -0.000000094 14 6 0.000000849 -0.000001313 -0.000001059 15 6 0.000002523 -0.000001078 -0.000001398 16 6 0.000000240 -0.000001774 -0.000001391 17 6 -0.000000616 -0.000002855 -0.000001847 18 6 -0.000000180 -0.000001617 -0.000000996 19 6 -0.000000305 0.000001148 0.000000778 20 6 -0.000000166 -0.000000911 -0.000000575 21 6 -0.000000992 -0.000001416 -0.000000629 22 6 -0.000000967 -0.000000766 -0.000000294 23 6 -0.000000218 0.000000408 0.000000387 24 6 0.000000620 0.000000895 0.000000582 25 6 0.000000713 0.000000228 0.000000004 26 6 0.000000851 0.000000320 0.000000126 27 6 0.000001353 0.000001527 0.000000803 28 6 0.000001816 0.000001936 0.000000909 29 6 0.000001449 0.000001222 0.000000493 30 6 0.000000689 0.000000044 -0.000000121 31 6 0.000000433 -0.000000331 -0.000000386 32 1 -0.000003184 0.000003151 0.000003021 33 1 -0.000002234 0.000000910 0.000001221 34 1 0.000000523 0.000000513 0.000000221 35 1 0.000000505 -0.000002056 -0.000001484 36 1 -0.000000916 -0.000003530 -0.000002239 37 1 -0.000001660 -0.000002279 -0.000001207 38 1 -0.000001688 -0.000001116 -0.000000402 39 1 0.000001224 0.000001824 0.000000967 40 1 0.000001275 0.000000638 0.000000084 41 1 0.000001716 0.000002105 0.000001092 42 1 0.000001783 0.000001580 0.000000659 43 1 0.000000450 -0.000000568 -0.000000511 44 1 -0.000001817 -0.000001062 -0.000000182 45 1 -0.000001816 -0.000000711 -0.000000030 46 1 0.000002957 -0.000000327 -0.000000971 47 1 0.000002998 -0.000001893 -0.000002086 48 1 0.000002915 -0.000000814 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000063 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= 6.82D-12 DEPred=-8.61D-12 R=-7.92D-01 Trust test=-7.92D-01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.18072758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D3 0.00793 -0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 -0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00001 0.00001 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00001 -0.00001 -0.01234 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00001 -0.00001 -3.04850 D13 0.09834 0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 0.00000 0.00000 -0.00000 -0.00000 -1.57562 D15 2.56755 0.00000 0.00000 -0.00000 -0.00000 2.56755 D16 0.51698 0.00000 0.00000 -0.00000 -0.00000 0.51698 D17 1.45053 -0.00000 0.00000 -0.00000 -0.00000 1.45052 D18 -0.68949 -0.00000 0.00000 -0.00000 -0.00000 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00000 -0.00000 -2.74007 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12896 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00848 0.00000 0.00000 0.00001 0.00001 0.00848 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.03018 -0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-1.014704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974801 6.693976 2 9 0 -2.038128 10.787585 2.824713 3 9 0 2.440947 9.512465 0.035171 4 8 0 1.047967 8.396772 4.481101 5 7 0 1.087944 11.138990 5.108306 6 7 0 2.083363 10.848642 5.971067 7 7 0 2.747602 12.428235 4.491596 8 7 0 -0.526357 7.362085 6.472249 9 7 0 3.815192 4.285606 11.925227 10 6 0 3.051656 11.648981 5.561522 11 6 0 1.503437 12.072353 4.231492 12 6 0 -0.148078 10.400037 5.135559 13 6 0 -0.088707 9.166193 4.191895 14 6 0 -1.387573 8.313194 4.362779 15 6 0 -1.368399 7.090118 3.438881 16 6 0 -1.515884 7.867164 5.790908 17 6 0 -2.201037 7.295016 8.054207 18 6 0 -0.886084 7.039122 7.760472 19 6 0 3.019298 4.756715 11.220317 20 6 0 0.115068 6.461038 8.663560 21 6 0 -0.087276 6.431120 10.051187 22 6 0 0.859983 5.870682 10.893296 23 6 0 2.038728 5.334185 10.354920 24 6 0 2.256665 5.367987 8.970768 25 6 0 1.300294 5.927592 8.137031 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189590 9.340264 2.017451 28 6 0 1.330599 9.824673 0.724677 29 6 0 0.366473 10.621249 0.122432 30 6 0 -0.777354 10.936645 0.850034 31 6 0 -0.915588 10.450051 2.140770 32 1 0 4.011459 11.675345 6.058953 33 1 0 0.873577 12.455470 3.441212 34 1 0 0.878917 7.970454 5.343520 35 1 0 -2.246653 8.942983 4.115821 36 1 0 -2.738714 7.101029 8.971625 37 1 0 -0.983913 6.867231 10.480750 38 1 0 0.701026 5.852561 11.966630 39 1 0 3.171253 4.953706 8.558865 40 1 0 1.460916 5.950237 7.064512 41 1 0 1.965241 8.729728 2.462913 42 1 0 0.512655 10.983700 -0.889364 43 1 0 -1.563612 11.555343 0.430266 44 1 0 -0.969564 11.061133 4.855780 45 1 0 -0.295168 10.072933 6.166296 46 1 0 -0.483388 6.483234 3.642202 47 1 0 -2.259510 6.476102 3.593539 48 1 0 -1.340542 7.402891 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240706 4.790768 0.000000 5 N 5.404231 3.887237 5.496627 2.813315 0.000000 6 N 5.880673 5.185553 6.094924 3.050198 1.348895 7 N 7.594304 5.326672 5.334367 4.375107 2.190194 8 N 2.554236 5.227239 7.407092 2.741122 4.327970 9 N 9.347171 12.623646 13.060706 8.942832 10.043762 10 C 7.166392 5.842775 5.956360 3.969753 2.078860 11 C 6.565015 4.021484 5.004105 3.712095 1.346330 12 C 4.052352 3.010397 5.788333 2.423202 1.440328 13 C 4.016547 2.880684 4.878259 1.402738 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830028 15 C 3.745351 3.807493 5.653683 2.938094 5.021351 16 C 1.737269 4.195224 7.175795 2.927356 4.236828 17 C 1.715935 6.290642 9.527331 4.953481 5.854217 18 C 2.542637 6.303959 8.767373 4.042034 5.266847 19 C 8.187102 11.508046 12.167956 7.909058 9.045454 20 C 3.981205 7.579406 9.442988 4.702163 5.955632 21 C 4.702656 8.660631 10.779943 6.014851 6.926561 22 C 6.077075 9.883168 11.561181 6.894397 7.827716 23 C 6.762002 10.152061 11.140782 6.697970 7.882050 24 C 6.290517 9.251555 9.851677 5.549018 7.041945 25 C 4.973160 7.936329 8.932667 4.418863 6.031329 26 C 5.250953 2.377754 3.626516 2.353827 2.971196 27 C 6.422945 3.628302 2.350528 2.641932 3.577587 28 C 7.600968 4.084810 1.343788 4.028585 4.582850 29 C 7.841916 3.621063 2.353818 4.940721 5.064338 30 C 6.917147 2.347579 3.612445 4.792432 4.653296 31 C 5.584532 1.357130 4.071725 3.680849 3.646238 32 H 7.950026 6.917075 6.590182 4.692647 3.120632 33 H 6.755081 3.411735 4.766450 4.193424 2.135012 34 H 4.103580 4.773863 5.744241 0.976776 3.184122 35 H 2.854103 2.261194 6.240962 3.359508 4.114245 36 H 2.453040 7.201809 10.606797 6.015207 6.773011 37 H 4.428905 8.665763 11.306505 6.516427 7.169635 38 H 6.780368 10.743932 12.600870 7.913692 8.667909 39 H 7.116238 9.698056 9.693761 5.743798 7.382701 40 H 4.909276 7.322509 7.941131 3.581910 5.557788 41 H 6.564033 4.515821 2.594784 2.241725 3.684060 42 H 8.880977 4.509914 2.595691 5.985035 6.027199 43 H 7.355699 2.558905 4.512865 5.762480 5.393344 44 H 4.124462 2.311253 6.104771 3.362980 2.074409 45 H 3.460570 3.835989 6.737295 2.730093 2.041768 46 H 4.225130 4.648972 5.544245 2.590450 5.127827 47 H 3.521554 4.385087 6.631424 3.926340 5.936539 48 H 4.645037 3.482839 4.929888 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383823 6.348833 0.000000 9 N 9.029102 11.077050 7.618972 0.000000 10 C 1.321310 1.358097 5.657657 9.762122 0.000000 11 C 2.204519 1.319944 5.597114 11.187994 2.084516 12 C 2.424593 3.593499 3.340508 9.959587 3.461156 13 C 3.273221 4.333058 2.940469 9.943087 4.231075 14 C 4.589388 5.835223 2.469041 10.024013 5.680775 15 C 5.696765 6.822402 3.159798 10.332133 6.695201 16 C 4.677205 6.377217 1.303263 8.881318 5.934406 17 C 5.943384 7.970643 2.304699 7.761208 7.263695 18 C 5.150924 7.275421 1.375945 6.857772 6.449183 19 C 8.095812 10.207925 6.473312 1.162879 8.917754 20 C 5.511331 7.742284 2.454619 5.390908 6.720189 21 C 6.393243 8.655113 3.724014 4.831616 7.565452 22 C 7.106693 9.356622 4.867430 3.508647 8.162106 23 C 7.044813 9.230743 5.076137 2.592529 7.992455 24 C 6.250265 8.375625 4.238423 3.511323 7.190678 25 C 5.433353 7.592250 2.857608 4.834383 6.514200 26 C 3.988635 4.244570 4.400543 11.270059 4.569793 27 C 4.324941 4.252570 5.167485 11.428359 4.621461 28 C 5.398127 4.793340 6.522822 12.739968 5.448413 29 C 6.099668 5.293823 7.193016 13.832571 6.152247 30 C 5.866552 5.283099 6.667068 13.710861 6.112844 31 C 4.880959 4.781062 5.333737 12.494650 5.373826 32 H 2.099694 2.149602 6.274297 9.437157 1.081367 33 H 3.231972 2.148492 6.090121 12.139946 3.144864 34 H 3.182525 4.908112 1.902351 8.094361 4.277835 35 H 5.081586 6.101702 3.318345 10.928127 6.122463 36 H 6.804438 8.862813 3.348067 7.720366 8.114250 37 H 6.752559 8.984372 4.064766 5.637615 7.959256 38 H 7.925809 10.163862 5.828666 3.486415 8.952617 39 H 6.529202 8.520021 4.881247 3.491906 7.336558 40 H 5.057413 7.088012 2.508654 5.651563 6.104516 41 H 4.100109 4.290291 4.914599 10.616399 4.393599 42 H 7.039239 6.003033 8.269764 14.831890 6.964414 43 H 6.670857 5.986895 7.427306 14.625825 6.902120 44 H 3.257205 3.977301 4.061080 10.898566 4.124785 45 H 2.509432 4.196488 2.737837 9.140760 3.748454 46 H 5.573923 6.819370 2.963679 9.587277 6.547157 47 H 6.605474 7.829787 3.475019 10.541220 7.670731 48 H 6.033845 6.809995 4.161058 11.277623 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152567 4.730148 4.783376 3.914722 4.694305 18 C 6.595219 4.327883 4.230245 3.663204 4.348721 19 C 10.230351 8.882772 8.860130 8.893530 9.232952 20 C 7.284068 5.294502 5.230217 4.917837 5.467512 21 C 8.259705 6.318180 6.466214 6.131146 6.767432 22 C 9.124384 7.394781 7.527893 7.325641 7.875342 23 C 9.120626 7.595177 7.562614 7.517963 7.907174 24 C 8.244793 6.768541 6.539477 6.571778 6.834369 25 C 7.283721 5.577578 5.289797 5.211593 5.526844 26 C 3.187776 2.501882 1.520215 2.534914 3.003671 27 C 3.530550 3.554585 2.528350 3.632796 3.691468 28 C 4.168895 4.687580 3.803897 4.786315 4.704178 29 C 4.503639 5.044318 4.345678 5.136569 5.145630 30 C 4.233923 4.364592 3.844057 4.426539 4.674103 31 C 3.585340 3.091979 2.557175 3.118695 3.630328 32 H 3.128483 4.447563 5.156851 6.582599 7.538697 33 H 1.080761 2.852962 3.508399 4.808382 5.814934 34 H 4.295603 2.645910 1.921543 2.493251 3.074585 35 H 4.885643 2.750798 2.170793 1.093454 2.159325 36 H 8.073337 5.684211 5.842367 4.953422 5.699924 37 H 8.504906 6.461456 6.755466 6.299470 7.055879 38 H 9.958013 8.250094 8.488246 8.260478 8.862086 39 H 8.496053 7.238751 6.887874 7.048133 7.168468 40 H 6.745970 5.109838 4.582099 4.582228 4.738096 41 H 3.809761 3.794613 2.720034 3.876126 3.841093 42 H 5.328225 6.089083 5.429933 6.190919 6.118174 43 H 4.911558 5.047599 4.693958 5.099724 5.387774 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746398 4.181842 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508134 2.174146 1.093166 48 H 5.768575 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033518 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720223 10.217205 6.712439 27 C 4.871201 7.219544 6.525792 10.442677 7.322248 28 C 6.131966 8.520189 7.885137 11.776857 8.707320 29 C 6.577224 8.976023 8.528786 12.829392 9.503759 30 C 5.863393 8.196856 7.934523 12.654995 9.048683 31 C 4.511671 6.824614 6.573915 11.416461 7.715003 32 H 6.717560 7.858971 6.955260 8.688585 7.011051 33 H 5.681825 7.573853 7.147673 11.153001 7.986330 34 H 2.438421 4.158143 3.134368 7.031792 3.726187 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674089 6.856976 42 H 7.645509 10.047784 9.609153 13.845685 10.576905 43 H 6.507029 8.756779 8.636389 13.551739 9.826345 44 H 3.372591 5.092161 4.961933 9.806327 6.069308 45 H 2.548819 3.861783 3.477727 8.049285 4.410261 46 H 2.756493 4.803654 4.175084 8.525111 5.056944 47 H 2.704897 4.535592 4.423417 9.433444 5.598568 48 H 3.435119 5.728405 5.400111 10.195719 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973710 9.007537 8.961581 7.862380 6.660565 27 C 8.639122 9.535579 9.288870 8.078753 7.007699 28 C 10.025485 10.920455 10.649296 9.419005 8.374434 29 C 10.786253 11.782315 11.638440 10.462439 9.334679 30 C 10.268261 11.367144 11.386867 10.303472 9.083368 31 C 8.911375 10.036433 10.117921 9.085122 7.830576 32 H 7.761408 8.185156 7.909318 7.165244 6.686216 33 H 8.994876 9.944504 9.993480 9.095127 8.052701 34 H 5.046306 5.933752 5.780069 4.672039 3.486337 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970345 8.591792 7.330648 6.363154 42 H 11.865141 12.848917 12.675955 11.480418 10.375954 43 H 10.999971 12.151715 12.254731 11.216865 9.963321 44 H 7.014821 8.169433 8.490483 7.730045 6.501701 45 H 5.329015 6.429449 6.741467 6.042634 4.859336 46 H 6.421426 7.399880 7.262366 6.094693 4.867623 47 H 6.813358 7.961421 8.092904 7.109033 5.797964 48 H 7.821816 8.914311 8.894372 7.769375 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454290 6.250320 7.045518 7.114159 33 H 3.003855 3.439690 3.809137 3.825680 3.427333 34 H 3.193489 3.610490 4.997585 5.877846 5.633200 35 H 2.759084 4.045832 5.007391 5.058870 4.098645 36 H 7.272076 8.294956 9.591126 10.017104 9.193429 37 H 8.274152 9.081159 10.453918 11.100043 10.457223 38 H 9.982892 10.554096 11.939662 12.772523 12.313092 39 H 8.090896 8.121514 9.406850 10.543303 10.526782 40 H 5.850904 6.085946 7.431133 8.438521 8.276102 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887289 4.937922 4.012287 45 H 3.452595 4.467015 5.684713 6.104647 5.407508 46 H 3.330280 3.687994 4.792464 5.498565 5.264550 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666320 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985626 4.160224 0.000000 34 H 4.430154 4.904169 4.871773 0.000000 35 H 2.818477 7.099685 4.746419 3.496033 0.000000 36 H 7.823064 8.658687 8.503185 5.196759 5.216681 37 H 9.077254 8.223380 9.177896 5.574798 6.812899 38 H 10.968039 8.931093 10.784754 6.955767 8.937266 39 H 9.386375 7.220522 9.367292 4.969308 8.062796 40 H 7.080914 6.347698 7.469359 2.716949 5.603336 41 H 3.370826 5.078894 4.003743 3.170882 4.529639 42 H 3.392104 7.810193 4.588057 6.932723 6.068787 43 H 2.137154 7.923253 3.976923 6.554193 4.568839 44 H 2.783454 5.160957 2.709676 3.634154 2.581677 45 H 4.090477 4.596333 3.803752 2.544769 3.047873 46 H 4.263418 7.280272 6.127753 2.638596 3.063296 47 H 4.439475 8.510901 6.752205 3.891690 2.521596 48 H 3.086876 7.768242 5.615344 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753767 4.299855 4.961626 2.480205 0.000000 41 H 8.194095 8.743690 10.009843 7.271412 5.399502 42 H 11.085380 12.184603 13.843434 11.519462 9.460396 43 H 9.704463 11.105255 13.066675 11.492375 9.196641 44 H 5.979340 7.016361 8.971304 8.255900 6.075113 45 H 4.761618 5.418986 7.242086 6.629249 4.570256 46 H 5.819873 6.867585 8.431885 6.314225 3.971979 47 H 5.435438 7.015256 8.902934 7.514343 5.115248 48 H 6.733479 8.114480 9.912031 8.024161 5.638471 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933772 4.492473 0.000000 45 H 4.541882 7.159917 6.058757 1.774487 0.000000 46 H 3.526081 6.463852 6.099976 4.760914 4.392313 47 H 4.919926 6.935399 6.024057 4.927446 4.838896 48 H 3.562829 5.198341 4.597863 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694953215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151183761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1355 727. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000429 -0.000003288 -0.000002219 2 9 -0.000000316 -0.000001547 -0.000000826 3 9 0.000002522 0.000003082 0.000001533 4 8 0.000000726 0.000000651 0.000000674 5 7 -0.000001923 0.000000489 0.000000757 6 7 -0.000002424 0.000001773 0.000001966 7 7 -0.000002839 0.000002136 0.000002163 8 7 0.000000348 -0.000001012 -0.000000780 9 7 -0.000000246 0.000001646 0.000001245 10 6 -0.000002812 0.000002248 0.000002393 11 6 -0.000002574 0.000001810 0.000001809 12 6 -0.000001492 -0.000000508 -0.000000006 13 6 0.000000142 -0.000000121 -0.000000175 14 6 0.000000922 -0.000001226 -0.000001157 15 6 0.000002567 -0.000001066 -0.000001380 16 6 0.000000596 -0.000001688 -0.000001207 17 6 -0.000000404 -0.000002816 -0.000001897 18 6 -0.000000077 -0.000001620 -0.000001112 19 6 -0.000000153 0.000001032 0.000000925 20 6 -0.000000169 -0.000000905 -0.000000679 21 6 -0.000001030 -0.000001393 -0.000000831 22 6 -0.000001133 -0.000000717 -0.000000210 23 6 -0.000000236 0.000000444 0.000000304 24 6 0.000000611 0.000000959 0.000000357 25 6 0.000000560 0.000000301 0.000000044 26 6 0.000000517 0.000000391 0.000000035 27 6 0.000001466 0.000001554 0.000000648 28 6 0.000001748 0.000001982 0.000000916 29 6 0.000001500 0.000001218 0.000000490 30 6 0.000000773 0.000000046 -0.000000188 31 6 0.000000380 -0.000000454 -0.000000350 32 1 -0.000003169 0.000003122 0.000002994 33 1 -0.000002222 0.000000942 0.000001250 34 1 0.000000619 0.000000524 0.000000202 35 1 0.000000435 -0.000001947 -0.000001552 36 1 -0.000000951 -0.000003514 -0.000002233 37 1 -0.000001676 -0.000002325 -0.000001180 38 1 -0.000001695 -0.000001151 -0.000000334 39 1 0.000001268 0.000001842 0.000000979 40 1 0.000001302 0.000000651 0.000000175 41 1 0.000001674 0.000002137 0.000001028 42 1 0.000001773 0.000001581 0.000000672 43 1 0.000000443 -0.000000558 -0.000000504 44 1 -0.000001926 -0.000000987 -0.000000314 45 1 -0.000001825 -0.000000716 -0.000000082 46 1 0.000002939 -0.000000314 -0.000000970 47 1 0.000002976 -0.000001892 -0.000002074 48 1 0.000002915 -0.000000795 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000073 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= -3.68D-11 DEPred=-1.01D-11 R= 3.63D+00 Trust test= 3.63D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-8.78409776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86220 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -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=-1.608104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974783 6.693967 2 9 0 -2.038124 10.787592 2.824724 3 9 0 2.440932 9.512461 0.035156 4 8 0 1.047965 8.396764 4.481096 5 7 0 1.087956 11.138978 5.108309 6 7 0 2.083370 10.848621 5.971073 7 7 0 2.747627 12.428208 4.491604 8 7 0 -0.526357 7.362090 6.472250 9 7 0 3.815200 4.285638 11.925237 10 6 0 3.051672 11.648949 5.561530 11 6 0 1.503457 12.072343 4.231501 12 6 0 -0.148072 10.400034 5.135556 13 6 0 -0.088707 9.166189 4.191892 14 6 0 -1.387575 8.313196 4.362778 15 6 0 -1.368410 7.090122 3.438878 16 6 0 -1.515885 7.867165 5.790906 17 6 0 -2.201043 7.295001 8.054199 18 6 0 -0.886086 7.039120 7.760469 19 6 0 3.019304 4.756741 11.220325 20 6 0 0.115067 6.461042 8.663560 21 6 0 -0.087292 6.431099 10.051184 22 6 0 0.859969 5.870668 10.893295 23 6 0 2.038731 5.334203 10.354925 24 6 0 2.256683 5.368030 8.970775 25 6 0 1.300310 5.927627 8.137036 26 6 0 0.048402 9.649375 2.757045 27 6 0 1.189583 9.340260 2.017441 28 6 0 1.330588 9.824671 0.724668 29 6 0 0.366463 10.621253 0.122430 30 6 0 -0.777360 10.936652 0.850038 31 6 0 -0.915590 10.450055 2.140773 32 1 0 4.011475 11.675302 6.058961 33 1 0 0.873602 12.455468 3.441222 34 1 0 0.878917 7.970452 5.343518 35 1 0 -2.246653 8.942990 4.115823 36 1 0 -2.738723 7.101007 8.971615 37 1 0 -0.983942 6.867184 10.480745 38 1 0 0.701000 5.852527 11.966627 39 1 0 3.171284 4.953774 8.558877 40 1 0 1.460943 5.950291 7.064520 41 1 0 1.965234 8.729719 2.462898 42 1 0 0.512641 10.983706 -0.889366 43 1 0 -1.563617 11.555354 0.430276 44 1 0 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6.290639 9.527335 4.953484 5.854224 18 C 2.542637 6.303952 8.767378 4.042034 5.266843 19 C 8.187103 11.508034 12.167965 7.909055 9.045430 20 C 3.981206 7.579398 9.442995 4.702162 5.955620 21 C 4.702655 8.660629 10.779959 6.014859 6.926568 22 C 6.077075 9.883164 11.561197 6.894404 7.827716 23 C 6.762003 10.152050 11.140791 6.697967 7.882028 24 C 6.290519 9.251538 9.851677 5.549005 7.041904 25 C 4.973162 7.936313 8.932665 4.418848 6.031290 26 C 5.250957 2.377753 3.626516 2.353829 2.971201 27 C 6.422949 3.628301 2.350528 2.641937 3.577594 28 C 7.600970 4.084809 1.343788 4.028590 4.582857 29 C 7.841917 3.621063 2.353818 4.940725 5.064345 30 C 6.917148 2.347579 3.612445 4.792434 4.653302 31 C 5.584534 1.357130 4.071725 3.680850 3.646242 32 H 7.950033 6.917078 6.590198 4.692639 3.120632 33 H 6.755102 3.411748 4.766456 4.193426 2.135012 34 H 4.103584 4.773859 5.744248 0.976776 3.184114 35 H 2.854103 2.261189 6.240961 3.359508 4.114245 36 H 2.453039 7.201806 10.606801 6.015210 6.773021 37 H 4.428904 8.665769 11.306528 6.516445 7.169662 38 H 6.780367 10.743931 12.600892 7.913704 8.667919 39 H 7.116240 9.698034 9.693753 5.743776 7.382644 40 H 4.909278 7.322488 7.941120 3.581880 5.557730 41 H 6.564038 4.515820 2.594784 2.241732 3.684067 42 H 8.880977 4.509914 2.595691 5.985040 6.027205 43 H 7.355699 2.558906 4.512865 5.762482 5.393349 44 H 4.124487 2.311240 6.104763 3.362981 2.074409 45 H 3.460583 3.835975 6.737299 2.730097 2.041769 46 H 4.225119 4.648970 5.544246 2.590451 5.127827 47 H 3.521536 4.385084 6.631424 3.926340 5.936539 48 H 4.645027 3.482838 4.929887 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383805 6.348817 0.000000 9 N 9.029067 11.077006 7.618973 0.000000 10 C 1.321310 1.358097 5.657637 9.762074 0.000000 11 C 2.204520 1.319944 5.597104 11.187962 2.084516 12 C 2.424593 3.593499 3.340502 9.959575 3.461156 13 C 3.273221 4.333057 2.940466 9.943082 4.231073 14 C 4.589384 5.835222 2.469042 10.024015 5.680771 15 C 5.696763 6.822401 3.159804 10.332146 6.695198 16 C 4.677198 6.377213 1.303263 8.881318 5.934398 17 C 5.943384 7.970648 2.304699 7.761209 7.263696 18 C 5.150913 7.275413 1.375945 6.857772 6.449171 19 C 8.095778 10.207884 6.473313 1.162879 8.917710 20 C 5.511311 7.742265 2.454619 5.390909 6.720165 21 C 6.393245 8.655115 3.724016 4.831617 7.565451 22 C 7.106687 9.356615 4.867431 3.508648 8.162097 23 C 7.044782 9.230708 5.076138 2.592529 7.992416 24 C 6.250210 8.375567 4.238422 3.511323 7.190613 25 C 5.433301 7.592197 2.857606 4.834383 6.514141 26 C 3.988642 4.244576 4.400542 11.270057 4.569798 27 C 4.324952 4.252576 5.167487 11.428363 4.621469 28 C 5.398140 4.793351 6.522824 12.739973 5.448426 29 C 6.099680 5.293838 7.193016 13.832573 6.152261 30 C 5.866560 5.283113 6.667065 13.710858 6.112856 31 C 4.880964 4.781073 5.333734 12.494644 5.373834 32 H 2.099694 2.149602 6.274274 9.437099 1.081367 33 H 3.231973 2.148492 6.090116 12.139919 3.144864 34 H 3.182513 4.908098 1.902349 8.094358 4.277819 35 H 5.081582 6.101704 3.318344 10.928126 6.122461 36 H 6.804442 8.862821 3.348067 7.720368 8.114255 37 H 6.752583 8.984398 4.064769 5.637615 7.959280 38 H 7.925816 10.163869 5.828668 3.486416 8.952622 39 H 6.529128 8.519939 4.881245 3.491907 7.336469 40 H 5.057339 7.087938 2.508651 5.651563 6.104433 41 H 4.100121 4.290293 4.914604 10.616406 4.393605 42 H 7.039252 6.003048 8.269764 14.831893 6.964430 43 H 6.670864 5.986910 7.427302 14.625819 6.902132 44 H 3.257206 3.977301 4.061079 10.898558 4.124785 45 H 2.509433 4.196489 2.737830 9.140752 3.748455 46 H 5.573921 6.819367 2.963688 9.587293 6.547152 47 H 6.605471 7.829786 3.475027 10.541236 7.670727 48 H 6.033846 6.809997 4.161064 11.277636 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805032 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506222 1.501652 2.481447 17 C 7.152576 4.730159 4.783380 3.914721 4.694299 18 C 6.595216 4.327884 4.230246 3.663205 4.348723 19 C 10.230322 8.882761 8.860126 8.893532 9.232964 20 C 7.284056 5.294499 5.230216 4.917838 5.467518 21 C 8.259711 6.318192 6.466222 6.131149 6.767435 22 C 9.124383 7.394787 7.527899 7.325644 7.875347 23 C 9.120601 7.595168 7.562611 7.517965 7.907185 24 C 8.244749 6.768517 6.539464 6.571777 6.834383 25 C 7.283681 5.577555 5.289784 5.211592 5.526858 26 C 3.187785 2.501880 1.520215 2.534913 3.003670 27 C 3.530559 3.554586 2.528352 3.632796 3.691468 28 C 4.168907 4.687580 3.803897 4.786315 4.704177 29 C 4.503652 5.044315 4.345678 5.136568 5.145629 30 C 4.233936 4.364588 3.844056 4.426536 4.674101 31 C 3.585352 3.091975 2.557173 3.118692 3.630326 32 H 3.128483 4.447563 5.156848 6.582593 7.538692 33 H 1.080761 2.852962 3.508404 4.808389 5.814943 34 H 4.295595 2.645907 1.921543 2.493253 3.074592 35 H 4.885648 2.750795 2.170792 1.093455 2.159325 36 H 8.073348 5.684224 5.842372 4.953421 5.699917 37 H 8.504933 6.461483 6.755482 6.299475 7.055877 38 H 9.958023 8.250108 8.488257 8.260482 8.862089 39 H 8.495991 7.238716 6.887855 7.048132 7.168487 40 H 6.745912 5.109800 4.582075 4.582225 4.738116 41 H 3.809767 3.794616 2.720036 3.876127 3.841093 42 H 5.328238 6.089080 5.429933 6.190918 6.118173 43 H 4.911572 5.047593 4.693957 5.099721 5.387772 44 H 2.743725 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746393 4.181839 46 H 5.960958 4.205223 2.766984 2.164610 1.092196 47 H 6.773835 4.715212 3.508133 2.174146 1.093167 48 H 5.768582 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217203 6.712439 27 C 4.871202 7.219548 6.525796 10.442681 7.322252 28 C 6.131966 8.520192 7.885140 11.776862 8.707324 29 C 6.577223 8.976024 8.528787 12.829394 9.503761 30 C 5.863391 8.196855 7.934522 12.654992 9.048682 31 C 4.511668 6.824614 6.573913 11.416456 7.715000 32 H 6.717549 7.858968 6.955244 8.688531 7.011022 33 H 5.681830 7.573865 7.147673 11.152977 7.986322 34 H 2.438422 4.158146 3.134369 7.031789 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024656 2.679261 4.596060 2.151553 41 H 4.892630 7.118913 6.249193 9.674096 6.856983 42 H 7.645508 10.047785 9.609154 13.845688 10.576907 43 H 6.507026 8.756777 8.636386 13.551734 9.826341 44 H 3.372598 5.092179 4.961941 9.806320 6.069310 45 H 2.548817 3.861793 3.477729 8.049277 4.410259 46 H 2.756492 4.803649 4.175087 8.525127 5.056953 47 H 2.704896 4.535582 4.423419 9.433459 5.598575 48 H 3.435119 5.728400 5.400113 10.195731 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007544 8.961579 7.862370 6.660555 27 C 8.639135 9.535591 9.288874 8.078748 7.007693 28 C 10.025498 10.920467 10.649301 9.419001 8.374429 29 C 10.786262 11.782324 11.638442 10.462433 9.334673 30 C 10.268266 11.367149 11.386864 10.303463 9.083358 31 C 8.911380 10.036436 10.117917 9.085110 7.830564 32 H 7.761404 8.185142 7.909270 7.165168 6.686148 33 H 8.994885 9.944505 9.993460 9.095090 8.052668 34 H 5.046314 5.933757 5.780067 4.672027 3.486323 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190153 8.970361 8.591799 7.330645 6.363151 42 H 11.865150 12.848926 12.675958 11.480413 10.375948 43 H 10.999973 12.151717 12.254726 11.216854 9.963310 44 H 7.014837 8.169443 8.490478 7.730026 6.501683 45 H 5.329028 6.429458 6.741460 6.042613 4.859314 46 H 6.421431 7.399888 7.262381 6.094712 4.867641 47 H 6.813356 7.961423 8.092917 7.109054 5.797985 48 H 7.821819 8.914317 8.894382 7.769389 6.492923 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454299 6.250334 7.045533 7.114171 33 H 3.003866 3.439697 3.809146 3.825691 3.427348 34 H 3.193491 3.610495 4.997590 5.877850 5.633202 35 H 2.759083 4.045831 5.007389 5.058867 4.098641 36 H 7.272079 8.294961 9.591129 10.017105 9.193428 37 H 8.274169 9.081180 10.453937 11.100060 10.457235 38 H 9.982903 10.554113 11.939680 12.772536 12.313100 39 H 8.090879 8.121501 9.406839 10.543291 10.526767 40 H 5.850884 6.085929 7.431119 8.438507 8.276085 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959722 4.887280 4.937911 4.012274 45 H 3.452594 4.467019 5.684715 6.104644 5.407502 46 H 3.330279 3.687994 4.792465 5.498565 5.264550 47 H 4.011964 4.752239 5.686138 6.010541 5.442428 48 H 2.666318 3.208604 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413220 0.000000 33 H 2.985642 4.160225 0.000000 34 H 4.430154 4.904150 4.871769 0.000000 35 H 2.818474 7.099682 4.746428 3.496034 0.000000 36 H 7.823064 8.658689 8.503199 5.196762 5.216680 37 H 9.077266 8.223403 9.177924 5.574813 6.812902 38 H 10.968046 8.931095 10.784765 6.955777 8.937268 39 H 9.386357 7.220418 9.367239 4.969288 8.062792 40 H 7.080895 6.347607 7.469310 2.716920 5.603333 41 H 3.370826 5.078900 4.003746 3.170890 4.529640 42 H 3.392104 7.810211 4.588068 6.932727 6.068784 43 H 2.137154 7.923266 3.976938 6.554194 4.568834 44 H 2.783443 5.160958 2.709673 3.634153 2.581677 45 H 4.090470 4.596335 3.803750 2.544769 3.047864 46 H 4.263417 7.280264 6.127759 2.638604 3.063296 47 H 4.439472 8.510895 6.752214 3.891696 2.521596 48 H 3.086874 7.768240 5.615354 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743714 10.009865 7.271401 5.399486 42 H 11.085381 12.184619 13.843448 11.519451 9.460383 43 H 9.704461 11.105265 13.066681 11.492359 9.196625 44 H 5.979361 7.016393 8.971322 8.255870 6.075082 45 H 4.761630 5.419016 7.242103 6.629218 4.570220 46 H 5.819866 6.867585 8.431891 6.314249 3.972004 47 H 5.435425 7.015246 8.902932 7.514371 5.115279 48 H 6.733473 8.114480 9.912035 8.024178 5.638488 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933759 4.492459 0.000000 45 H 4.541890 7.159914 6.058747 1.774487 0.000000 46 H 3.526081 6.463853 6.099975 4.760915 4.392314 47 H 4.919926 6.935397 6.024054 4.927447 4.838891 48 H 3.562829 5.198340 4.597862 4.426217 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696581814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152812616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 -0.000008 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000175 -0.000003183 -0.000002179 2 9 -0.000000503 -0.000001456 -0.000001128 3 9 0.000002478 0.000003103 0.000001560 4 8 0.000000715 0.000001107 0.000000092 5 7 -0.000002360 0.000001072 0.000001357 6 7 -0.000002277 0.000001065 0.000001235 7 7 -0.000002968 0.000002640 0.000002586 8 7 0.000000467 -0.000000993 -0.000000731 9 7 -0.000000294 0.000001658 0.000001205 10 6 -0.000002900 0.000002513 0.000002459 11 6 -0.000002135 0.000000774 0.000001202 12 6 -0.000001466 -0.000000210 0.000000273 13 6 0.000000343 -0.000000036 -0.000000026 14 6 0.000000837 -0.000001361 -0.000001107 15 6 0.000002528 -0.000001073 -0.000001390 16 6 0.000000146 -0.000001789 -0.000001382 17 6 -0.000000581 -0.000002890 -0.000001834 18 6 -0.000000176 -0.000001570 -0.000001108 19 6 -0.000000260 0.000001117 0.000000816 20 6 -0.000000180 -0.000000909 -0.000000535 21 6 -0.000000981 -0.000001414 -0.000000670 22 6 -0.000001002 -0.000000754 -0.000000304 23 6 -0.000000243 0.000000425 0.000000379 24 6 0.000000615 0.000000903 0.000000550 25 6 0.000000681 0.000000234 0.000000007 26 6 0.000000893 0.000000278 0.000000165 27 6 0.000001381 0.000001504 0.000000790 28 6 0.000001856 0.000001927 0.000000873 29 6 0.000001445 0.000001216 0.000000508 30 6 0.000000696 0.000000047 -0.000000141 31 6 0.000000406 -0.000000282 -0.000000426 32 1 -0.000003182 0.000003160 0.000003016 33 1 -0.000002256 0.000000915 0.000001191 34 1 0.000000496 0.000000500 0.000000230 35 1 0.000000486 -0.000002053 -0.000001484 36 1 -0.000000905 -0.000003530 -0.000002261 37 1 -0.000001648 -0.000002283 -0.000001212 38 1 -0.000001680 -0.000001124 -0.000000392 39 1 0.000001240 0.000001821 0.000000976 40 1 0.000001282 0.000000641 0.000000094 41 1 0.000001718 0.000002098 0.000001117 42 1 0.000001784 0.000001577 0.000000667 43 1 0.000000447 -0.000000568 -0.000000506 44 1 -0.000001827 -0.000001068 -0.000000161 45 1 -0.000001810 -0.000000717 -0.000000022 46 1 0.000002963 -0.000000324 -0.000000966 47 1 0.000002989 -0.000001898 -0.000002084 48 1 0.000002915 -0.000000808 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000085 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= -3.23D-11 DEPred=-1.61D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.03151365D-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= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 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0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.488427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996084 7.974797 6.693975 2 9 0 -2.038126 10.787588 2.824714 3 9 0 2.440945 9.512461 0.035170 4 8 0 1.047967 8.396771 4.481100 5 7 0 1.087947 11.138989 5.108305 6 7 0 2.083368 10.848639 5.971062 7 7 0 2.747604 12.428234 4.491592 8 7 0 -0.526357 7.362086 6.472251 9 7 0 3.815192 4.285610 11.925230 10 6 0 3.051660 11.648978 5.561517 11 6 0 1.503438 12.072352 4.231490 12 6 0 -0.148076 10.400037 5.135560 13 6 0 -0.088707 9.166192 4.191896 14 6 0 -1.387573 8.313195 4.362780 15 6 0 -1.368403 7.090120 3.438882 16 6 0 -1.515884 7.867165 5.790909 17 6 0 -2.201038 7.295011 8.054206 18 6 0 -0.886084 7.039121 7.760472 19 6 0 3.019299 4.756718 11.220319 20 6 0 0.115067 6.461038 8.663561 21 6 0 -0.087282 6.431112 10.051187 22 6 0 0.859978 5.870675 10.893296 23 6 0 2.038728 5.334187 10.354921 24 6 0 2.256669 5.367998 8.970770 25 6 0 1.300298 5.927601 8.137033 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189589 9.340263 2.017450 28 6 0 1.330598 9.824671 0.724677 29 6 0 0.366473 10.621249 0.122432 30 6 0 -0.777354 10.936646 0.850034 31 6 0 -0.915587 10.450053 2.140771 32 1 0 4.011464 11.675341 6.058945 33 1 0 0.873576 12.455470 3.441212 34 1 0 0.878917 7.970454 5.343520 35 1 0 -2.246653 8.942986 4.115823 36 1 0 -2.738717 7.101023 8.971623 37 1 0 -0.983921 6.867215 10.480750 38 1 0 0.701018 5.852548 11.966630 39 1 0 3.171261 4.953723 8.558868 40 1 0 1.460924 5.950252 7.064515 41 1 0 1.965240 8.729725 2.462912 42 1 0 0.512654 10.983699 -0.889364 43 1 0 -1.563611 11.555345 0.430267 44 1 0 -0.969562 11.061134 4.855782 45 1 0 -0.295164 10.072933 6.166297 46 1 0 -0.483392 6.483234 3.642201 47 1 0 -2.259514 6.476105 3.593540 48 1 0 -1.340546 7.402893 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240706 4.790767 0.000000 5 N 5.404236 3.887236 5.496626 2.813315 0.000000 6 N 5.880680 5.185552 6.094920 3.050197 1.348895 7 N 7.594310 5.326670 5.334367 4.375108 2.190194 8 N 2.554236 5.227239 7.407092 2.741122 4.327970 9 N 9.347171 12.623646 13.060707 8.942832 10.043761 10 C 7.166399 5.842774 5.956357 3.969753 2.078860 11 C 6.565020 4.021482 5.004105 3.712096 1.346330 12 C 4.052357 3.010398 5.788333 2.423202 1.440328 13 C 4.016549 2.880685 4.878259 1.402739 2.473104 14 C 2.852418 2.985211 5.901187 2.439844 3.830028 15 C 3.745348 3.807493 5.653682 2.938094 5.021351 16 C 1.737269 4.195226 7.175795 2.927356 4.236829 17 C 1.715935 6.290645 9.527331 4.953483 5.854222 18 C 2.542637 6.303960 8.767373 4.042035 5.266850 19 C 8.187103 11.508046 12.167956 7.909059 9.045453 20 C 3.981205 7.579407 9.442988 4.702164 5.955633 21 C 4.702655 8.660634 10.779947 6.014854 6.926569 22 C 6.077075 9.883170 11.561184 6.894401 7.827722 23 C 6.762002 10.152061 11.140782 6.697970 7.882049 24 C 6.290518 9.251553 9.851675 5.549015 7.041938 25 C 4.973161 7.936327 8.932664 4.418859 6.031322 26 C 5.250954 2.377754 3.626516 2.353827 2.971195 27 C 6.422946 3.628302 2.350528 2.641932 3.577587 28 C 7.600969 4.084810 1.343788 4.028585 4.582849 29 C 7.841918 3.621063 2.353818 4.940721 5.064337 30 C 6.917149 2.347579 3.612445 4.792431 4.653295 31 C 5.584534 1.357130 4.071725 3.680849 3.646237 32 H 7.950033 6.917073 6.590179 4.692647 3.120632 33 H 6.755084 3.411732 4.766453 4.193426 2.135012 34 H 4.103581 4.773863 5.744241 0.976776 3.184122 35 H 2.854103 2.261195 6.240963 3.359508 4.114245 36 H 2.453039 7.201811 10.606797 6.015209 6.773017 37 H 4.428905 8.665769 11.306511 6.516434 7.169648 38 H 6.780368 10.743935 12.600875 7.913697 8.667918 39 H 7.116239 9.698052 9.693755 5.743793 7.382689 40 H 4.909277 7.322505 7.941125 3.581902 5.557775 41 H 6.564034 4.515821 2.594784 2.241725 3.684060 42 H 8.880978 4.509914 2.595691 5.985035 6.027198 43 H 7.355701 2.558905 4.512865 5.762480 5.393343 44 H 4.124466 2.311253 6.104772 3.362980 2.074409 45 H 3.460576 3.835990 6.737295 2.730092 2.041768 46 H 4.225128 4.648972 5.544244 2.590450 5.127828 47 H 3.521549 4.385087 6.631423 3.926340 5.936539 48 H 4.645035 3.482839 4.929887 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383823 6.348833 0.000000 9 N 9.029101 11.077050 7.618972 0.000000 10 C 1.321310 1.358097 5.657658 9.762122 0.000000 11 C 2.204519 1.319944 5.597114 11.187993 2.084516 12 C 2.424593 3.593499 3.340507 9.959585 3.461156 13 C 3.273220 4.333058 2.940469 9.943086 4.231075 14 C 4.589388 5.835223 2.469041 10.024014 5.680776 15 C 5.696764 6.822402 3.159800 10.332136 6.695201 16 C 4.677207 6.377218 1.303263 8.881318 5.934408 17 C 5.943391 7.970649 2.304699 7.761209 7.263702 18 C 5.150928 7.275425 1.375945 6.857772 6.449188 19 C 8.095811 10.207926 6.473313 1.162879 8.917755 20 C 5.511333 7.742287 2.454619 5.390909 6.720192 21 C 6.393253 8.655123 3.724015 4.831616 7.565463 22 C 7.106701 9.356630 4.867430 3.508648 8.162116 23 C 7.044813 9.230745 5.076137 2.592529 7.992456 24 C 6.250256 8.375619 4.238423 3.511323 7.190670 25 C 5.433345 7.592244 2.857607 4.834383 6.514193 26 C 3.988633 4.244569 4.400543 11.270059 4.569791 27 C 4.324938 4.252570 5.167485 11.428359 4.621459 28 C 5.398123 4.793339 6.522823 12.739968 5.448410 29 C 6.099665 5.293821 7.193016 13.832571 6.152244 30 C 5.866550 5.283096 6.667068 13.710861 6.112841 31 C 4.880957 4.781060 5.333738 12.494650 5.373823 32 H 2.099694 2.149602 6.274298 9.437157 1.081367 33 H 3.231972 2.148492 6.090121 12.139945 3.144864 34 H 3.182524 4.908113 1.902352 8.094361 4.277835 35 H 5.081586 6.101702 3.318345 10.928127 6.122463 36 H 6.804447 8.862820 3.348067 7.720367 8.114259 37 H 6.752576 8.984388 4.064767 5.637615 7.959273 38 H 7.925821 10.163875 5.828667 3.486416 8.952631 39 H 6.529187 8.520008 4.881247 3.491906 7.336543 40 H 5.057397 7.087999 2.508653 5.651563 6.104501 41 H 4.100106 4.290292 4.914599 10.616399 4.393597 42 H 7.039236 6.003030 8.269764 14.831890 6.964410 43 H 6.670855 5.986891 7.427307 14.625825 6.902117 44 H 3.257205 3.977300 4.061078 10.898564 4.124785 45 H 2.509432 4.196489 2.737836 9.140757 3.748454 46 H 5.573922 6.819371 2.963682 9.587281 6.547158 47 H 6.605474 7.829787 3.475021 10.541223 7.670731 48 H 6.033844 6.809995 4.161060 11.277626 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152572 4.730152 4.783378 3.914721 4.694303 18 C 6.595221 4.327884 4.230246 3.663204 4.348721 19 C 10.230350 8.882770 8.860130 8.893531 9.232955 20 C 7.284070 5.294502 5.230217 4.917838 5.467513 21 C 8.259713 6.318184 6.466217 6.131147 6.767433 22 C 9.124390 7.394784 7.527895 7.325642 7.875343 23 C 9.120626 7.595175 7.562614 7.517964 7.907177 24 C 8.244786 6.768534 6.539474 6.571778 6.834372 25 C 7.283714 5.577572 5.289794 5.211592 5.526847 26 C 3.187775 2.501882 1.520215 2.534914 3.003671 27 C 3.530550 3.554585 2.528350 3.632796 3.691468 28 C 4.168895 4.687580 3.803897 4.786315 4.704177 29 C 4.503638 5.044318 4.345678 5.136569 5.145629 30 C 4.233921 4.364593 3.844058 4.426539 4.674102 31 C 3.585338 3.091980 2.557175 3.118695 3.630328 32 H 3.128483 4.447563 5.156850 6.582599 7.538697 33 H 1.080761 2.852962 3.508399 4.808381 5.814934 34 H 4.295603 2.645909 1.921543 2.493251 3.074587 35 H 4.885642 2.750798 2.170793 1.093454 2.159325 36 H 8.073343 5.684215 5.842369 4.953422 5.699922 37 H 8.504919 6.461465 6.755471 6.299472 7.055879 38 H 9.958023 8.250099 8.488250 8.260479 8.862086 39 H 8.496041 7.238741 6.887869 7.048133 7.168473 40 H 6.745958 5.109827 4.582092 4.582227 4.738101 41 H 3.809762 3.794613 2.720034 3.876126 3.841092 42 H 5.328224 6.089083 5.429933 6.190919 6.118173 43 H 4.911556 5.047599 4.693958 5.099724 5.387774 44 H 2.743726 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182444 2.746399 4.181842 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715214 3.508134 2.174146 1.093167 48 H 5.768574 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217205 6.712439 27 C 4.871201 7.219545 6.525793 10.442678 7.322248 28 C 6.131966 8.520189 7.885137 11.776858 8.707320 29 C 6.577224 8.976024 8.528786 12.829392 9.503760 30 C 5.863394 8.196857 7.934524 12.654995 9.048684 31 C 4.511671 6.824616 6.573916 11.416461 7.715004 32 H 6.717562 7.858979 6.955265 8.688586 7.011055 33 H 5.681826 7.573856 7.147674 11.153000 7.986331 34 H 2.438422 4.158145 3.134369 7.031792 3.726188 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249187 9.674089 6.856976 42 H 7.645509 10.047785 9.609154 13.845685 10.576905 43 H 6.507030 8.756780 8.636390 13.551739 9.826345 44 H 3.372591 5.092163 4.961933 9.806325 6.069307 45 H 2.548821 3.861788 3.477728 8.049282 4.410261 46 H 2.756493 4.803653 4.175085 8.525115 5.056946 47 H 2.704896 4.535589 4.423417 9.433447 5.598569 48 H 3.435119 5.728404 5.400112 10.195722 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007540 8.961581 7.862378 6.660562 27 C 8.639125 9.535582 9.288870 8.078750 7.007697 28 C 10.025489 10.920458 10.649296 9.419002 8.374431 29 C 10.786256 11.782318 11.638441 10.462437 9.334677 30 C 10.268264 11.367147 11.386867 10.303470 9.083365 31 C 8.911378 10.036436 10.117921 9.085119 7.830573 32 H 7.761421 8.185167 7.909320 7.165237 6.686209 33 H 8.994882 9.944509 9.993479 9.095121 8.052695 34 H 5.046310 5.933755 5.780070 4.672036 3.486334 35 H 6.797128 8.063771 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190139 8.970348 8.591792 7.330645 6.363151 42 H 11.865144 12.848920 12.675956 11.480416 10.375951 43 H 10.999974 12.151718 12.254731 11.216863 9.963319 44 H 7.014824 8.169435 8.490481 7.730039 6.501695 45 H 5.329019 6.429452 6.741464 6.042627 4.859328 46 H 6.421427 7.399882 7.262370 6.094698 4.867627 47 H 6.813356 7.961421 8.092907 7.109038 5.797970 48 H 7.821817 8.914312 8.894374 7.769378 6.492914 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454287 6.250316 7.045514 7.114155 33 H 3.003855 3.439692 3.809139 3.825680 3.427332 34 H 3.193489 3.610489 4.997585 5.877846 5.633200 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272077 8.294957 9.591127 10.017105 9.193430 37 H 8.274158 9.081165 10.453923 11.100049 10.457228 38 H 9.982896 10.554100 11.939667 12.772527 12.313096 39 H 8.090891 8.121509 9.406845 10.543299 10.526778 40 H 5.850898 6.085939 7.431128 8.438516 8.276097 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887290 4.937923 4.012288 45 H 3.452595 4.467015 5.684713 6.104647 5.407509 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666320 3.208605 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413210 0.000000 33 H 2.985625 4.160224 0.000000 34 H 4.430154 4.904169 4.871773 0.000000 35 H 2.818478 7.099685 4.746418 3.496033 0.000000 36 H 7.823066 8.658697 8.503189 5.196761 5.216680 37 H 9.077260 8.223400 9.177907 5.574803 6.812900 38 H 10.968043 8.931109 10.784763 6.955771 8.937267 39 H 9.386370 7.220506 9.367282 4.969303 8.062795 40 H 7.080909 6.347683 7.469348 2.716941 5.603335 41 H 3.370826 5.078892 4.003745 3.170882 4.529640 42 H 3.392104 7.810189 4.588057 6.932723 6.068788 43 H 2.137154 7.923250 3.976921 6.554193 4.568839 44 H 2.783454 5.160957 2.709675 3.634153 2.581677 45 H 4.090477 4.596334 3.803751 2.544768 3.047874 46 H 4.263418 7.280272 6.127753 2.638598 3.063296 47 H 4.439475 8.510902 6.752205 3.891691 2.521596 48 H 3.086875 7.768242 5.615343 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194095 8.743696 10.009848 7.271407 5.399496 42 H 11.085381 12.184608 13.843438 11.519458 9.460391 43 H 9.704465 11.105260 13.066679 11.492371 9.196637 44 H 5.979343 7.016368 8.971308 8.255891 6.075103 45 H 4.761624 5.418996 7.242091 6.629239 4.570244 46 H 5.819871 6.867585 8.431886 6.314231 3.971985 47 H 5.435434 7.015252 8.902932 7.514350 5.115256 48 H 6.733477 8.114480 9.912032 8.024165 5.638475 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933773 4.492474 0.000000 45 H 4.541881 7.159917 6.058757 1.774487 0.000000 46 H 3.526080 6.463851 6.099975 4.760914 4.392314 47 H 4.919925 6.935398 6.024056 4.927446 4.838896 48 H 3.562829 5.198340 4.597862 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694139172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150369733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1005. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3200 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2960 2759. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000447 -0.000003318 -0.000002235 2 9 -0.000000226 -0.000001585 -0.000000847 3 9 0.000002526 0.000003084 0.000001528 4 8 0.000000716 0.000000618 0.000000744 5 7 -0.000001789 0.000000304 0.000000782 6 7 -0.000002543 0.000001921 0.000001956 7 7 -0.000002659 0.000002052 0.000002099 8 7 0.000000359 -0.000001028 -0.000000764 9 7 -0.000000238 0.000001636 0.000001253 10 6 -0.000002860 0.000002235 0.000002406 11 6 -0.000002729 0.000001928 0.000001957 12 6 -0.000001418 -0.000000498 -0.000000048 13 6 0.000000144 -0.000000136 -0.000000156 14 6 0.000000905 -0.000001247 -0.000001176 15 6 0.000002558 -0.000001054 -0.000001371 16 6 0.000000621 -0.000001642 -0.000001196 17 6 -0.000000460 -0.000002775 -0.000001855 18 6 -0.000000028 -0.000001624 -0.000001233 19 6 -0.000000353 0.000001166 0.000000746 20 6 -0.000000150 -0.000000929 -0.000000628 21 6 -0.000001021 -0.000001400 -0.000000798 22 6 -0.000000988 -0.000000787 -0.000000261 23 6 -0.000000163 0.000000392 0.000000357 24 6 0.000000602 0.000000945 0.000000525 25 6 0.000000604 0.000000277 0.000000047 26 6 0.000000491 0.000000387 -0.000000016 27 6 0.000001508 0.000001543 0.000000620 28 6 0.000001771 0.000001957 0.000000950 29 6 0.000001502 0.000001231 0.000000467 30 6 0.000000772 0.000000043 -0.000000180 31 6 0.000000238 -0.000000419 -0.000000268 32 1 -0.000003174 0.000003125 0.000002981 33 1 -0.000002243 0.000000976 0.000001206 34 1 0.000000606 0.000000538 0.000000170 35 1 0.000000440 -0.000001924 -0.000001566 36 1 -0.000000952 -0.000003514 -0.000002220 37 1 -0.000001679 -0.000002312 -0.000001186 38 1 -0.000001704 -0.000001137 -0.000000365 39 1 0.000001221 0.000001856 0.000000978 40 1 0.000001291 0.000000650 0.000000175 41 1 0.000001657 0.000002151 0.000001024 42 1 0.000001776 0.000001587 0.000000658 43 1 0.000000442 -0.000000558 -0.000000505 44 1 -0.000001944 -0.000000980 -0.000000331 45 1 -0.000001829 -0.000000729 -0.000000080 46 1 0.000002946 -0.000000318 -0.000000969 47 1 0.000002986 -0.000001889 -0.000002076 48 1 0.000002917 -0.000000798 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000086 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= 3.82D-11 DEPred=-1.49D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.25110277D-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= 2.83018567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 -0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87300 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00001 -0.00001 0.01009 D9 3.05678 -0.00000 0.00000 -0.00001 -0.00001 3.05677 D10 -0.01234 0.00000 0.00000 0.00001 0.00001 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04851 0.00000 0.00000 0.00001 0.00001 -3.04850 D13 0.09834 -0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00000 -0.00000 -1.57562 D15 2.56755 -0.00000 0.00000 -0.00000 -0.00000 2.56755 D16 0.51698 -0.00000 0.00000 -0.00000 -0.00000 0.51698 D17 1.45052 0.00000 0.00000 0.00000 0.00000 1.45053 D18 -0.68949 0.00000 0.00000 0.00000 0.00000 -0.68949 D19 -2.74007 0.00000 0.00000 0.00000 0.00000 -2.74006 D20 -0.00501 0.00000 0.00000 0.00001 0.00001 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12896 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00001 -0.00001 0.00847 D25 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 -3.13913 0.00000 0.00000 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0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.903477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974779 6.693966 2 9 0 -2.038125 10.787593 2.824724 3 9 0 2.440930 9.512461 0.035155 4 8 0 1.047964 8.396764 4.481095 5 7 0 1.087956 11.138976 5.108312 6 7 0 2.083367 10.848617 5.971078 7 7 0 2.747633 12.428201 4.491609 8 7 0 -0.526357 7.362091 6.472249 9 7 0 3.815202 4.285645 11.925237 10 6 0 3.051673 11.648942 5.561536 11 6 0 1.503462 12.072339 4.231504 12 6 0 -0.148073 10.400034 5.135555 13 6 0 -0.088708 9.166190 4.191891 14 6 0 -1.387576 8.313197 4.362777 15 6 0 -1.368412 7.090123 3.438877 16 6 0 -1.515886 7.867164 5.790906 17 6 0 -2.201043 7.294998 8.054198 18 6 0 -0.886086 7.039119 7.760468 19 6 0 3.019306 4.756746 11.220325 20 6 0 0.115067 6.461043 8.663559 21 6 0 -0.087292 6.431099 10.051183 22 6 0 0.859970 5.870669 10.893295 23 6 0 2.038733 5.334207 10.354924 24 6 0 2.256685 5.368035 8.970776 25 6 0 1.300311 5.927630 8.137036 26 6 0 0.048401 9.649376 2.757044 27 6 0 1.189582 9.340260 2.017440 28 6 0 1.330586 9.824672 0.724667 29 6 0 0.366461 10.621254 0.122429 30 6 0 -0.777362 10.936653 0.850037 31 6 0 -0.915591 10.450056 2.140773 32 1 0 4.011475 11.675293 6.058970 33 1 0 0.873609 12.455466 3.441223 34 1 0 0.878916 7.970452 5.343518 35 1 0 -2.246654 8.942991 4.115823 36 1 0 -2.738724 7.101003 8.971613 37 1 0 -0.983943 6.867182 10.480743 38 1 0 0.701000 5.852529 11.966627 39 1 0 3.171287 4.953780 8.558877 40 1 0 1.460945 5.950294 7.064520 41 1 0 1.965232 8.729719 2.462897 42 1 0 0.512639 10.983707 -0.889367 43 1 0 -1.563618 11.555356 0.430275 44 1 0 -0.969551 11.061138 4.855770 45 1 0 -0.295173 10.072931 6.166291 46 1 0 -0.483403 6.483234 3.642193 47 1 0 -2.259525 6.476111 3.593536 48 1 0 -1.340557 7.402898 2.391823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240704 4.790774 0.000000 5 N 5.404246 3.887239 5.496636 2.813313 0.000000 6 N 5.880680 5.185554 6.094945 3.050196 1.348895 7 N 7.594320 5.326685 5.334378 4.375097 2.190194 8 N 2.554237 5.227231 7.407095 2.741118 4.327955 9 N 9.347172 12.623633 13.060715 8.942828 10.043729 10 C 7.166401 5.842782 5.956379 3.969744 2.078860 11 C 6.565035 4.021497 5.004115 3.712092 1.346330 12 C 4.052371 3.010389 5.788333 2.423203 1.440328 13 C 4.016554 2.880681 4.878261 1.402739 2.473106 14 C 2.852417 2.985207 5.901187 2.439843 3.830027 15 C 3.745338 3.807490 5.653683 2.938095 5.021351 16 C 1.737269 4.195220 7.175797 2.927354 4.236825 17 C 1.715935 6.290640 9.527335 4.953484 5.854223 18 C 2.542637 6.303953 8.767378 4.042034 5.266840 19 C 8.187103 11.508033 12.167965 7.909054 9.045423 20 C 3.981206 7.579398 9.442995 4.702161 5.955616 21 C 4.702655 8.660629 10.779959 6.014859 6.926564 22 C 6.077075 9.883164 11.561197 6.894404 7.827711 23 C 6.762003 10.152049 11.140790 6.697967 7.882022 24 C 6.290519 9.251538 9.851676 5.549004 7.041897 25 C 4.973162 7.936312 8.932665 4.418847 6.031284 26 C 5.250958 2.377753 3.626516 2.353829 2.971202 27 C 6.422949 3.628301 2.350528 2.641938 3.577596 28 C 7.600970 4.084809 1.343788 4.028591 4.582860 29 C 7.841918 3.621063 2.353818 4.940725 5.064348 30 C 6.917149 2.347579 3.612445 4.792434 4.653305 31 C 5.584536 1.357130 4.071725 3.680851 3.646245 32 H 7.950031 6.917081 6.590204 4.692637 3.120632 33 H 6.755106 3.411754 4.766453 4.193423 2.135012 34 H 4.103584 4.773859 5.744249 0.976776 3.184111 35 H 2.854104 2.261189 6.240961 3.359508 4.114245 36 H 2.453039 7.201807 10.606801 6.015210 6.773020 37 H 4.428904 8.665769 11.306528 6.516445 7.169659 38 H 6.780367 10.743931 12.600892 7.913704 8.667915 39 H 7.116240 9.698034 9.693752 5.743775 7.382636 40 H 4.909279 7.322487 7.941119 3.581879 5.557724 41 H 6.564038 4.515820 2.594784 2.241732 3.684067 42 H 8.880977 4.509914 2.595691 5.985040 6.027209 43 H 7.355700 2.558906 4.512865 5.762482 5.393352 44 H 4.124492 2.311239 6.104762 3.362981 2.074409 45 H 3.460583 3.835974 6.737300 2.730098 2.041768 46 H 4.225118 4.648969 5.544245 2.590451 5.127827 47 H 3.521533 4.385084 6.631423 3.926340 5.936538 48 H 4.645026 3.482838 4.929887 3.325335 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383800 6.348812 0.000000 9 N 9.029057 11.076992 7.618973 0.000000 10 C 1.321310 1.358097 5.657631 9.762060 0.000000 11 C 2.204520 1.319944 5.597101 11.187953 2.084516 12 C 2.424593 3.593499 3.340501 9.959573 3.461156 13 C 3.273222 4.333056 2.940466 9.943081 4.231073 14 C 4.589383 5.835221 2.469042 10.024015 5.680770 15 C 5.696763 6.822400 3.159805 10.332147 6.695197 16 C 4.677194 6.377211 1.303263 8.881318 5.934395 17 C 5.943380 7.970647 2.304699 7.761209 7.263692 18 C 5.150907 7.275408 1.375945 6.857772 6.449164 19 C 8.095768 10.207872 6.473313 1.162879 8.917696 20 C 5.511303 7.742257 2.454619 5.390909 6.720156 21 C 6.393238 8.655108 3.724016 4.831616 7.565443 22 C 7.106679 9.356606 4.867431 3.508647 8.162086 23 C 7.044773 9.230697 5.076138 2.592529 7.992403 24 C 6.250201 8.375554 4.238422 3.511323 7.190599 25 C 5.433292 7.592187 2.857606 4.834383 6.514129 26 C 3.988644 4.244577 4.400541 11.270056 4.569801 27 C 4.324956 4.252577 5.167487 11.428362 4.621472 28 C 5.398145 4.793353 6.522824 12.739972 5.448431 29 C 6.099685 5.293842 7.193016 13.832572 6.152267 30 C 5.866565 5.283119 6.667065 13.710857 6.112862 31 C 4.880968 4.781077 5.333733 12.494643 5.373838 32 H 2.099694 2.149602 6.274267 9.437082 1.081367 33 H 3.231973 2.148492 6.090114 12.139911 3.144864 34 H 3.182510 4.908093 1.902349 8.094357 4.277814 35 H 5.081582 6.101705 3.318344 10.928126 6.122461 36 H 6.804438 8.862820 3.348067 7.720368 8.114251 37 H 6.752577 8.984393 4.064769 5.637614 7.959273 38 H 7.925808 10.163861 5.828668 3.486415 8.952612 39 H 6.529118 8.519925 4.881245 3.491907 7.336454 40 H 5.057331 7.087927 2.508651 5.651562 6.104422 41 H 4.100125 4.290290 4.914604 10.616406 4.393607 42 H 7.039257 6.003054 8.269764 14.831892 6.964436 43 H 6.670868 5.986917 7.427302 14.625818 6.902138 44 H 3.257205 3.977301 4.061080 10.898557 4.124786 45 H 2.509432 4.196489 2.737829 9.140751 3.748455 46 H 5.573920 6.819364 2.963689 9.587295 6.547150 47 H 6.605470 7.829785 3.475028 10.541238 7.670725 48 H 6.033847 6.809998 4.161065 11.277637 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744100 2.547243 1.563284 0.000000 15 C 5.805032 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506222 1.501652 2.481447 17 C 7.152576 4.730160 4.783381 3.914721 4.694298 18 C 6.595213 4.327884 4.230246 3.663205 4.348723 19 C 10.230313 8.882759 8.860125 8.893532 9.232966 20 C 7.284051 5.294498 5.230216 4.917838 5.467519 21 C 8.259707 6.318191 6.466222 6.131149 6.767435 22 C 9.124377 7.394786 7.527898 7.325644 7.875348 23 C 9.120594 7.595166 7.562610 7.517965 7.907186 24 C 8.244740 6.768515 6.539463 6.571778 6.834385 25 C 7.283674 5.577553 5.289783 5.211592 5.526860 26 C 3.187787 2.501881 1.520215 2.534913 3.003669 27 C 3.530560 3.554586 2.528352 3.632796 3.691467 28 C 4.168908 4.687580 3.803897 4.786314 4.704177 29 C 4.503656 5.044315 4.345678 5.136568 5.145629 30 C 4.233941 4.364588 3.844057 4.426536 4.674101 31 C 3.585356 3.091975 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156847 6.582591 7.538690 33 H 1.080761 2.852962 3.508404 4.808390 5.814944 34 H 4.295592 2.645907 1.921543 2.493253 3.074592 35 H 4.885650 2.750795 2.170792 1.093455 2.159325 36 H 8.073349 5.684226 5.842373 4.953421 5.699916 37 H 8.504930 6.461483 6.755482 6.299475 7.055877 38 H 9.958018 8.250107 8.488257 8.260482 8.862089 39 H 8.495981 7.238713 6.887854 7.048132 7.168489 40 H 6.745904 5.109798 4.582074 4.582226 4.738118 41 H 3.809765 3.794616 2.720036 3.876127 3.841093 42 H 5.328242 6.089080 5.429933 6.190918 6.118173 43 H 4.911577 5.047593 4.693957 5.099721 5.387772 44 H 2.743725 1.090947 2.192590 2.822936 4.235049 45 H 3.313023 1.091353 2.182444 2.746392 4.181838 46 H 5.960957 4.205223 2.766984 2.164609 1.092196 47 H 6.773835 4.715212 3.508133 2.174146 1.093167 48 H 5.768583 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402340 26 C 3.850661 6.217952 5.720224 10.217202 6.712439 27 C 4.871202 7.219548 6.525796 10.442680 7.322252 28 C 6.131966 8.520192 7.885140 11.776861 8.707324 29 C 6.577223 8.976024 8.528787 12.829393 9.503760 30 C 5.863391 8.196856 7.934522 12.654991 9.048681 31 C 4.511668 6.824615 6.573913 11.416455 7.715000 32 H 6.717545 7.858963 6.955236 8.688514 7.011011 33 H 5.681831 7.573867 7.147672 11.152969 7.986319 34 H 2.438421 4.158145 3.134368 7.031788 3.726185 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492740 1.080919 2.214265 6.611138 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863882 5.080322 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024656 2.679261 4.596059 2.151553 41 H 4.892630 7.118913 6.249192 9.674096 6.856983 42 H 7.645508 10.047785 9.609154 13.845687 10.576906 43 H 6.507026 8.756777 8.636386 13.551733 9.826341 44 H 3.372600 5.092183 4.961943 9.806319 6.069311 45 H 2.548816 3.861793 3.477728 8.049276 4.410259 46 H 2.756492 4.803648 4.175087 8.525129 5.056954 47 H 2.704895 4.535581 4.423419 9.433460 5.598576 48 H 3.435119 5.728400 5.400113 10.195733 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007544 8.961579 7.862370 6.660554 27 C 8.639135 9.535591 9.288873 8.078747 7.007693 28 C 10.025498 10.920467 10.649300 9.419000 8.374429 29 C 10.786262 11.782324 11.638442 10.462432 9.334672 30 C 10.268266 11.367148 11.386864 10.303462 9.083357 31 C 8.911380 10.036435 10.117916 9.085109 7.830564 32 H 7.761393 8.185129 7.909255 7.165152 6.686134 33 H 8.994882 9.944501 9.993454 9.095083 8.052663 34 H 5.046314 5.933757 5.780066 4.672026 3.486322 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940124 4.261124 5.278182 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190153 8.970361 8.591799 7.330645 6.363150 42 H 11.865150 12.848926 12.675957 11.480413 10.375947 43 H 10.999973 12.151716 12.254725 11.216853 9.963310 44 H 7.014839 8.169444 8.490478 7.730026 6.501683 45 H 5.329028 6.429457 6.741459 6.042612 4.859313 46 H 6.421431 7.399890 7.262383 6.094715 4.867643 47 H 6.813356 7.961424 8.092919 7.109057 5.797987 48 H 7.821820 8.914318 8.894384 7.769391 6.492925 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541931 5.454302 6.250339 7.045540 7.114177 33 H 3.003866 3.439695 3.809145 3.825693 3.427352 34 H 3.193491 3.610495 4.997591 5.877850 5.633202 35 H 2.759083 4.045832 5.007389 5.058867 4.098642 36 H 7.272079 8.294961 9.591130 10.017105 9.193429 37 H 8.274169 9.081180 10.453937 11.100060 10.457235 38 H 9.982903 10.554113 11.939679 12.772536 12.313100 39 H 8.090878 8.121500 9.406838 10.543290 10.526766 40 H 5.850883 6.085928 7.431119 8.438506 8.276085 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726528 3.959721 4.887278 4.937909 4.012272 45 H 3.452594 4.467019 5.684715 6.104644 5.407501 46 H 3.330279 3.687993 4.792464 5.498564 5.264549 47 H 4.011964 4.752238 5.686138 6.010541 5.442428 48 H 2.666318 3.208604 3.972330 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413224 0.000000 33 H 2.985646 4.160225 0.000000 34 H 4.430154 4.904145 4.871766 0.000000 35 H 2.818474 7.099681 4.746431 3.496034 0.000000 36 H 7.823065 8.658683 8.503202 5.196762 5.216680 37 H 9.077266 8.223394 9.177923 5.574813 6.812902 38 H 10.968046 8.931083 10.784762 6.955777 8.937267 39 H 9.386356 7.220401 9.367230 4.969287 8.062793 40 H 7.080894 6.347593 7.469304 2.716919 5.603333 41 H 3.370826 5.078902 4.003743 3.170890 4.529640 42 H 3.392104 7.810219 4.588069 6.932727 6.068785 43 H 2.137154 7.923272 3.976944 6.554194 4.568834 44 H 2.783441 5.160958 2.709674 3.634153 2.581678 45 H 4.090469 4.596335 3.803751 2.544770 3.047862 46 H 4.263416 7.280261 6.127758 2.638605 3.063296 47 H 4.439473 8.510892 6.752216 3.891696 2.521596 48 H 3.086874 7.768241 5.615356 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728688 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743715 10.009864 7.271400 5.399485 42 H 11.085381 12.184619 13.843447 11.519450 9.460383 43 H 9.704462 11.105265 13.066680 11.492358 9.196624 44 H 5.979365 7.016395 8.971323 8.255869 6.075082 45 H 4.761631 5.419016 7.242103 6.629217 4.570219 46 H 5.819865 6.867586 8.431892 6.314252 3.972007 47 H 5.435424 7.015245 8.902932 7.514374 5.115282 48 H 6.733472 8.114480 9.912036 8.024180 5.638490 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446832 5.933758 4.492457 0.000000 45 H 4.541891 7.159914 6.058747 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760915 4.392314 47 H 4.919926 6.935397 6.024055 4.927448 4.838890 48 H 3.562829 5.198340 4.597862 4.426218 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697419518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153650365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000004 -0.000007 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000114 -0.000003148 -0.000002175 2 9 -0.000000518 -0.000001459 -0.000001123 3 9 0.000002482 0.000003102 0.000001556 4 8 0.000000722 0.000001135 0.000000051 5 7 -0.000002437 0.000001268 0.000001417 6 7 -0.000002231 0.000000909 0.000001172 7 7 -0.000003122 0.000002761 0.000002703 8 7 0.000000429 -0.000000979 -0.000000770 9 7 -0.000000282 0.000001656 0.000001216 10 6 -0.000002839 0.000002532 0.000002434 11 6 -0.000002029 0.000000584 0.000001008 12 6 -0.000001511 -0.000000174 0.000000308 13 6 0.000000352 -0.000000045 -0.000000077 14 6 0.000000822 -0.000001359 -0.000001088 15 6 0.000002524 -0.000001060 -0.000001397 16 6 0.000000105 -0.000001802 -0.000001430 17 6 -0.000000595 -0.000002928 -0.000001837 18 6 -0.000000172 -0.000001554 -0.000001027 19 6 -0.000000228 0.000001084 0.000000846 20 6 -0.000000189 -0.000000900 -0.000000545 21 6 -0.000000992 -0.000001408 -0.000000663 22 6 -0.000001049 -0.000000729 -0.000000292 23 6 -0.000000230 0.000000421 0.000000393 24 6 0.000000622 0.000000906 0.000000508 25 6 0.000000671 0.000000241 -0.000000012 26 6 0.000000896 0.000000310 0.000000164 27 6 0.000001340 0.000001517 0.000000816 28 6 0.000001846 0.000001936 0.000000866 29 6 0.000001429 0.000001218 0.000000524 30 6 0.000000708 0.000000036 -0.000000129 31 6 0.000000482 -0.000000306 -0.000000442 32 1 -0.000003180 0.000003164 0.000003028 33 1 -0.000002228 0.000000882 0.000001231 34 1 0.000000525 0.000000469 0.000000272 35 1 0.000000494 -0.000002073 -0.000001471 36 1 -0.000000905 -0.000003537 -0.000002264 37 1 -0.000001649 -0.000002285 -0.000001209 38 1 -0.000001683 -0.000001123 -0.000000385 39 1 0.000001252 0.000001814 0.000000966 40 1 0.000001284 0.000000641 0.000000081 41 1 0.000001722 0.000002093 0.000001119 42 1 0.000001784 0.000001573 0.000000670 43 1 0.000000450 -0.000000570 -0.000000509 44 1 -0.000001821 -0.000001079 -0.000000148 45 1 -0.000001812 -0.000000706 -0.000000007 46 1 0.000002962 -0.000000323 -0.000000968 47 1 0.000002996 -0.000001895 -0.000002087 48 1 0.000002917 -0.000000812 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000097 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= -2.91D-11 DEPred=-1.90D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.62349916D-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= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.397497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974798 6.693976 2 9 0 -2.038126 10.787588 2.824715 3 9 0 2.440946 9.512460 0.035171 4 8 0 1.047967 8.396771 4.481100 5 7 0 1.087947 11.138990 5.108303 6 7 0 2.083371 10.848640 5.971058 7 7 0 2.747600 12.428239 4.491588 8 7 0 -0.526357 7.362086 6.472251 9 7 0 3.815191 4.285607 11.925230 10 6 0 3.051660 11.648982 5.561511 11 6 0 1.503435 12.072354 4.231488 12 6 0 -0.148075 10.400037 5.135561 13 6 0 -0.088706 9.166193 4.191896 14 6 0 -1.387573 8.313195 4.362781 15 6 0 -1.368402 7.090120 3.438882 16 6 0 -1.515884 7.867165 5.790910 17 6 0 -2.201038 7.295012 8.054206 18 6 0 -0.886085 7.039121 7.760473 19 6 0 3.019297 4.756716 11.220320 20 6 0 0.115067 6.461038 8.663562 21 6 0 -0.087282 6.431110 10.051188 22 6 0 0.859977 5.870673 10.893296 23 6 0 2.038727 5.334185 10.354922 24 6 0 2.256669 5.367997 8.970771 25 6 0 1.300298 5.927601 8.137034 26 6 0 0.048405 9.649377 2.757049 27 6 0 1.189590 9.340263 2.017451 28 6 0 1.330599 9.824670 0.724677 29 6 0 0.366474 10.621248 0.122432 30 6 0 -0.777353 10.936646 0.850035 31 6 0 -0.915587 10.450053 2.140771 32 1 0 4.011465 11.675347 6.058939 33 1 0 0.873572 12.455471 3.441211 34 1 0 0.878918 7.970454 5.343520 35 1 0 -2.246653 8.942986 4.115824 36 1 0 -2.738717 7.101023 8.971624 37 1 0 -0.983922 6.867213 10.480750 38 1 0 0.701016 5.852545 11.966630 39 1 0 3.171261 4.953723 8.558869 40 1 0 1.460924 5.950253 7.064516 41 1 0 1.965240 8.729725 2.462913 42 1 0 0.512655 10.983698 -0.889364 43 1 0 -1.563610 11.555345 0.430267 44 1 0 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6.290645 9.527331 4.953483 5.854224 18 C 2.542637 6.303960 8.767373 4.042036 5.266852 19 C 8.187103 11.508046 12.167956 7.909059 9.045457 20 C 3.981205 7.579407 9.442988 4.702164 5.955636 21 C 4.702655 8.660635 10.779947 6.014855 6.926572 22 C 6.077075 9.883171 11.561184 6.894402 7.827726 23 C 6.762002 10.152062 11.140782 6.697971 7.882053 24 C 6.290518 9.251553 9.851674 5.549015 7.041941 25 C 4.973161 7.936327 8.932664 4.418860 6.031325 26 C 5.250954 2.377754 3.626516 2.353827 2.971193 27 C 6.422946 3.628302 2.350528 2.641931 3.577585 28 C 7.600969 4.084810 1.343788 4.028584 4.582847 29 C 7.841918 3.621063 2.353818 4.940720 5.064335 30 C 6.917149 2.347579 3.612445 4.792431 4.653293 31 C 5.584534 1.357130 4.071725 3.680849 3.646235 32 H 7.950036 6.917071 6.590174 4.692649 3.120632 33 H 6.755082 3.411727 4.766455 4.193427 2.135012 34 H 4.103582 4.773864 5.744240 0.976776 3.184124 35 H 2.854103 2.261195 6.240962 3.359509 4.114244 36 H 2.453039 7.201811 10.606797 6.015209 6.773019 37 H 4.428905 8.665770 11.306511 6.516435 7.169652 38 H 6.780368 10.743936 12.600875 7.913698 8.667922 39 H 7.116239 9.698052 9.693755 5.743793 7.382691 40 H 4.909277 7.322505 7.941125 3.581902 5.557776 41 H 6.564033 4.515821 2.594784 2.241724 3.684059 42 H 8.880978 4.509914 2.595691 5.985034 6.027195 43 H 7.355701 2.558905 4.512865 5.762480 5.393341 44 H 4.124463 2.311255 6.104774 3.362980 2.074409 45 H 3.460577 3.835992 6.737294 2.730091 2.041769 46 H 4.225128 4.648972 5.544243 2.590450 5.127828 47 H 3.521550 4.385087 6.631423 3.926340 5.936539 48 H 4.645035 3.482839 4.929887 3.325333 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383827 6.348837 0.000000 9 N 9.029106 11.077058 7.618972 0.000000 10 C 1.321310 1.358097 5.657662 9.762130 0.000000 11 C 2.204519 1.319944 5.597116 11.187998 2.084516 12 C 2.424593 3.593499 3.340507 9.959585 3.461156 13 C 3.273219 4.333059 2.940469 9.943087 4.231075 14 C 4.589388 5.835224 2.469041 10.024014 5.680776 15 C 5.696764 6.822403 3.159799 10.332136 6.695202 16 C 4.677209 6.377220 1.303263 8.881318 5.934411 17 C 5.943395 7.970652 2.304699 7.761208 7.263706 18 C 5.150933 7.275429 1.375945 6.857772 6.449193 19 C 8.095817 10.207934 6.473313 1.162879 8.917763 20 C 5.511338 7.742292 2.454619 5.390909 6.720198 21 C 6.393259 8.655129 3.724015 4.831616 7.565470 22 C 7.106707 9.356637 4.867430 3.508648 8.162124 23 C 7.044819 9.230752 5.076137 2.592529 7.992464 24 C 6.250261 8.375626 4.238423 3.511323 7.190677 25 C 5.433349 7.592249 2.857607 4.834383 6.514199 26 C 3.988630 4.244568 4.400543 11.270060 4.569789 27 C 4.324934 4.252570 5.167485 11.428359 4.621456 28 C 5.398119 4.793337 6.522823 12.739968 5.448406 29 C 6.099661 5.293818 7.193016 13.832571 6.152239 30 C 5.866546 5.283092 6.667068 13.710861 6.112837 31 C 4.880955 4.781057 5.333738 12.494650 5.373820 32 H 2.099694 2.149602 6.274303 9.437168 1.081367 33 H 3.231972 2.148492 6.090121 12.139949 3.144864 34 H 3.182525 4.908117 1.902352 8.094362 4.277839 35 H 5.081586 6.101701 3.318345 10.928127 6.122463 36 H 6.804452 8.862823 3.348067 7.720367 8.114263 37 H 6.752583 8.984394 4.064767 5.637615 7.959281 38 H 7.925829 10.163883 5.828667 3.486415 8.952640 39 H 6.529190 8.520015 4.881247 3.491906 7.336550 40 H 5.057400 7.088004 2.508652 5.651563 6.104505 41 H 4.100102 4.290293 4.914599 10.616399 4.393596 42 H 7.039231 6.003026 8.269764 14.831890 6.964405 43 H 6.670852 5.986886 7.427307 14.625825 6.902112 44 H 3.257206 3.977300 4.061077 10.898563 4.124784 45 H 2.509433 4.196488 2.737836 9.140756 3.748454 46 H 5.573922 6.819373 2.963681 9.587280 6.547159 47 H 6.605475 7.829788 3.475021 10.541222 7.670732 48 H 6.033843 6.809994 4.161060 11.277625 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744095 2.547244 1.563285 0.000000 15 C 5.805026 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152573 4.730152 4.783378 3.914722 4.694303 18 C 6.595224 4.327884 4.230246 3.663204 4.348721 19 C 10.230355 8.882771 8.860130 8.893531 9.232955 20 C 7.284073 5.294502 5.230218 4.917838 5.467513 21 C 8.259717 6.318185 6.466218 6.131147 6.767433 22 C 9.124395 7.394784 7.527896 7.325642 7.875343 23 C 9.120631 7.595175 7.562614 7.517964 7.907176 24 C 8.244790 6.768534 6.539474 6.571777 6.834372 25 C 7.283718 5.577572 5.289794 5.211592 5.526847 26 C 3.187773 2.501882 1.520215 2.534914 3.003671 27 C 3.530549 3.554585 2.528350 3.632796 3.691467 28 C 4.168893 4.687581 3.803896 4.786315 4.704177 29 C 4.503635 5.044318 4.345678 5.136569 5.145629 30 C 4.233917 4.364593 3.844058 4.426539 4.674102 31 C 3.585335 3.091980 2.557175 3.118695 3.630328 32 H 3.128483 4.447563 5.156851 6.582600 7.538698 33 H 1.080761 2.852962 3.508399 4.808380 5.814933 34 H 4.295605 2.645909 1.921543 2.493251 3.074586 35 H 4.885641 2.750798 2.170793 1.093454 2.159325 36 H 8.073344 5.684215 5.842369 4.953422 5.699922 37 H 8.504923 6.461466 6.755472 6.299472 7.055878 38 H 9.958028 8.250100 8.488251 8.260480 8.862086 39 H 8.496045 7.238741 6.887869 7.048133 7.168473 40 H 6.745960 5.109826 4.582092 4.582227 4.738101 41 H 3.809762 3.794613 2.720034 3.876125 3.841092 42 H 5.328221 6.089084 5.429933 6.190919 6.118173 43 H 4.911552 5.047600 4.693958 5.099725 5.387774 44 H 2.743726 1.090947 2.192590 2.822932 4.235047 45 H 3.313023 1.091353 2.182444 2.746400 4.181843 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773829 4.715214 3.508134 2.174146 1.093167 48 H 5.768573 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217205 6.712440 27 C 4.871201 7.219545 6.525793 10.442678 7.322248 28 C 6.131966 8.520189 7.885137 11.776858 8.707320 29 C 6.577224 8.976024 8.528786 12.829393 9.503760 30 C 5.863394 8.196857 7.934524 12.654995 9.048684 31 C 4.511671 6.824616 6.573916 11.416462 7.715004 32 H 6.717565 7.858984 6.955272 8.688596 7.011063 33 H 5.681825 7.573856 7.147675 11.153004 7.986333 34 H 2.438422 4.158145 3.134370 7.031792 3.726188 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674089 6.856976 42 H 7.645509 10.047785 9.609154 13.845685 10.576905 43 H 6.507030 8.756780 8.636390 13.551739 9.826345 44 H 3.372589 5.092161 4.961932 9.806324 6.069305 45 H 2.548822 3.861789 3.477729 8.049281 4.410260 46 H 2.756493 4.803653 4.175084 8.525114 5.056946 47 H 2.704896 4.535589 4.423417 9.433446 5.598569 48 H 3.435119 5.728404 5.400112 10.195722 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961581 7.862378 6.660562 27 C 8.639126 9.535582 9.288870 8.078750 7.007696 28 C 10.025489 10.920458 10.649296 9.419002 8.374431 29 C 10.786256 11.782318 11.638441 10.462437 9.334677 30 C 10.268265 11.367148 11.386868 10.303470 9.083365 31 C 8.911379 10.036436 10.117922 9.085119 7.830574 32 H 7.761430 8.185178 7.909330 7.165245 6.686216 33 H 8.994885 9.944513 9.993483 9.095124 8.052697 34 H 5.046311 5.933756 5.780070 4.672036 3.486334 35 H 6.797128 8.063771 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278181 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190139 8.970348 8.591792 7.330645 6.363151 42 H 11.865144 12.848920 12.675956 11.480415 10.375951 43 H 10.999974 12.151718 12.254731 11.216863 9.963319 44 H 7.014823 8.169434 8.490480 7.730038 6.501693 45 H 5.329020 6.429452 6.741463 6.042625 4.859327 46 H 6.421427 7.399882 7.262369 6.094697 4.867627 47 H 6.813356 7.961420 8.092906 7.109038 5.797969 48 H 7.821816 8.914312 8.894374 7.769378 6.492914 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541920 5.454285 6.250312 7.045509 7.114151 33 H 3.003855 3.439693 3.809140 3.825679 3.427328 34 H 3.193489 3.610489 4.997584 5.877846 5.633200 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272077 8.294957 9.591127 10.017105 9.193431 37 H 8.274159 9.081165 10.453924 11.100050 10.457229 38 H 9.982896 10.554101 11.939667 12.772528 12.313097 39 H 8.090891 8.121508 9.406845 10.543298 10.526778 40 H 5.850897 6.085939 7.431127 8.438515 8.276097 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726536 3.959730 4.887292 4.937926 4.012290 45 H 3.452595 4.467014 5.684713 6.104647 5.407510 46 H 3.330280 3.687993 4.792463 5.498564 5.264549 47 H 4.011965 4.752238 5.686138 6.010542 5.442430 48 H 2.666319 3.208604 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413207 0.000000 33 H 2.985622 4.160224 0.000000 34 H 4.430154 4.904173 4.871775 0.000000 35 H 2.818478 7.099686 4.746415 3.496034 0.000000 36 H 7.823066 8.658703 8.503188 5.196761 5.216680 37 H 9.077261 8.223410 9.177909 5.574805 6.812900 38 H 10.968044 8.931121 10.784766 6.955772 8.937267 39 H 9.386370 7.220514 9.367285 4.969302 8.062795 40 H 7.080908 6.347689 7.469350 2.716941 5.603335 41 H 3.370826 5.078890 4.003748 3.170881 4.529639 42 H 3.392104 7.810183 4.588056 6.932722 6.068788 43 H 2.137154 7.923245 3.976917 6.554193 4.568840 44 H 2.783456 5.160957 2.709675 3.634152 2.581676 45 H 4.090478 4.596334 3.803751 2.544767 3.047876 46 H 4.263418 7.280274 6.127753 2.638597 3.063296 47 H 4.439475 8.510904 6.752203 3.891691 2.521596 48 H 3.086875 7.768241 5.615342 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194095 8.743696 10.009848 7.271407 5.399495 42 H 11.085381 12.184609 13.843439 11.519457 9.460390 43 H 9.704465 11.105261 13.066680 11.492371 9.196636 44 H 5.979341 7.016368 8.971307 8.255890 6.075101 45 H 4.761625 5.418997 7.242092 6.629237 4.570242 46 H 5.819871 6.867585 8.431886 6.314231 3.971985 47 H 5.435434 7.015252 8.902932 7.514350 5.115256 48 H 6.733478 8.114480 9.912032 8.024165 5.638475 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933775 4.492476 0.000000 45 H 4.541880 7.159918 6.058759 1.774487 0.000000 46 H 3.526079 6.463851 6.099975 4.760914 4.392314 47 H 4.919925 6.935398 6.024056 4.927445 4.838897 48 H 3.562829 5.198340 4.597862 4.426220 4.740101 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693641325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3149871850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000006 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1022. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2794 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1022. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000417 -0.000003379 -0.000002253 2 9 -0.000000227 -0.000001581 -0.000000807 3 9 0.000002538 0.000003079 0.000001522 4 8 0.000000709 0.000000564 0.000000815 5 7 -0.000001731 0.000000186 0.000000577 6 7 -0.000002552 0.000002043 0.000002172 7 7 -0.000002651 0.000001888 0.000001934 8 7 0.000000388 -0.000001000 -0.000000860 9 7 -0.000000291 0.000001664 0.000001207 10 6 -0.000002864 0.000002228 0.000002400 11 6 -0.000002772 0.000002207 0.000002146 12 6 -0.000001433 -0.000000605 -0.000000105 13 6 0.000000091 -0.000000133 -0.000000164 14 6 0.000000927 -0.000001225 -0.000001136 15 6 0.000002559 -0.000001056 -0.000001367 16 6 0.000000618 -0.000001593 -0.000001202 17 6 -0.000000476 -0.000002720 -0.000001874 18 6 -0.000000077 -0.000001672 -0.000001148 19 6 -0.000000052 0.000000996 0.000001009 20 6 -0.000000151 -0.000000927 -0.000000653 21 6 -0.000001043 -0.000001390 -0.000000816 22 6 -0.000001135 -0.000000717 -0.000000202 23 6 -0.000000281 0.000000458 0.000000263 24 6 0.000000622 0.000000954 0.000000347 25 6 0.000000585 0.000000291 0.000000036 26 6 0.000000446 0.000000394 -0.000000019 27 6 0.000001506 0.000001553 0.000000612 28 6 0.000001754 0.000001968 0.000000948 29 6 0.000001507 0.000001231 0.000000464 30 6 0.000000769 0.000000045 -0.000000180 31 6 0.000000276 -0.000000457 -0.000000276 32 1 -0.000003169 0.000003114 0.000002982 33 1 -0.000002230 0.000000976 0.000001228 34 1 0.000000605 0.000000560 0.000000150 35 1 0.000000447 -0.000001922 -0.000001571 36 1 -0.000000948 -0.000003511 -0.000002215 37 1 -0.000001680 -0.000002315 -0.000001180 38 1 -0.000001689 -0.000001150 -0.000000322 39 1 0.000001266 0.000001835 0.000000984 40 1 0.000001298 0.000000647 0.000000167 41 1 0.000001661 0.000002151 0.000001014 42 1 0.000001775 0.000001587 0.000000660 43 1 0.000000443 -0.000000557 -0.000000505 44 1 -0.000001940 -0.000000963 -0.000000347 45 1 -0.000001826 -0.000000734 -0.000000088 46 1 0.000002944 -0.000000323 -0.000000972 47 1 0.000002985 -0.000001893 -0.000002076 48 1 0.000002916 -0.000000800 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000617 RMS 0.000000109 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= 5.05D-11 DEPred=-2.40D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.17595885D-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= 2.83018565D-03 Quartic linear search produced a step of -0.86145. Iteration 1 RMS(Cart)= 0.00004149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 -0.00000 0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 0.00000 2.65079 R6 1.84584 -0.00000 -0.00000 0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 0.00000 2.49433 R13 2.46281 -0.00000 -0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 0.00000 2.19752 R16 2.04349 -0.00000 -0.00000 0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 -0.00000 0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 -0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 -0.00000 0.00000 2.04264 R31 2.77221 -0.00000 -0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 -0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 -0.00000 0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 0.00000 2.05161 R37 2.65042 0.00000 -0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 -0.00000 0.00000 2.05072 R39 2.64866 0.00000 -0.00000 0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 -0.00000 0.00000 -0.00000 2.62047 R41 2.05082 0.00000 -0.00000 0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 0.00000 2.63538 R44 2.63897 -0.00000 -0.00000 0.00000 -0.00000 2.63897 R45 2.62243 0.00000 -0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 -0.00000 0.00000 -0.00000 1.56355 A2 1.85583 0.00000 -0.00000 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0.00000 0.00000 0.00435 D101 -3.10098 0.00000 0.00000 0.00000 0.00000 -3.10098 D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 -0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03132 D106 3.09894 -0.00000 -0.00000 0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 -0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 -0.00000 0.00000 0.00114 D111 0.00938 0.00000 -0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 -0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 -0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 -0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 -0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 -0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 -0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 -0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.582033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996100 7.974758 6.693960 2 9 0 -2.038133 10.787594 2.824715 3 9 0 2.440927 9.512460 0.035155 4 8 0 1.047955 8.396765 4.481089 5 7 0 1.087961 11.138961 5.108323 6 7 0 2.083355 10.848590 5.971106 7 7 0 2.747664 12.428160 4.491641 8 7 0 -0.526360 7.362098 6.472247 9 7 0 3.815222 4.285680 11.925234 10 6 0 3.051677 11.648902 5.561576 11 6 0 1.503494 12.072310 4.231515 12 6 0 -0.148079 10.400036 5.135551 13 6 0 -0.088716 9.166191 4.191888 14 6 0 -1.387585 8.313200 4.362776 15 6 0 -1.368428 7.090130 3.438870 16 6 0 -1.515892 7.867162 5.790902 17 6 0 -2.201048 7.294981 8.054191 18 6 0 -0.886088 7.039118 7.760464 19 6 0 3.019322 4.756775 11.220322 20 6 0 0.115071 6.461050 8.663556 21 6 0 -0.087292 6.431098 10.051179 22 6 0 0.859974 5.870676 10.893291 23 6 0 2.038744 5.334228 10.354921 24 6 0 2.256699 5.368064 8.970773 25 6 0 1.300322 5.927653 8.137033 26 6 0 0.048394 9.649377 2.757041 27 6 0 1.189576 9.340261 2.017439 28 6 0 1.330582 9.824672 0.724666 29 6 0 0.366458 10.621254 0.122426 30 6 0 -0.777365 10.936654 0.850032 31 6 0 -0.915597 10.450058 2.140768 32 1 0 4.011471 11.675243 6.059026 33 1 0 0.873659 12.455441 3.441222 34 1 0 0.878912 7.970459 5.343515 35 1 0 -2.246663 8.942998 4.115827 36 1 0 -2.738728 7.100977 8.971605 37 1 0 -0.983949 6.867170 10.480739 38 1 0 0.701002 5.852529 11.966622 39 1 0 3.171307 4.953820 8.558875 40 1 0 1.460958 5.950322 7.064517 41 1 0 1.965225 8.729720 2.462897 42 1 0 0.512638 10.983707 -0.889370 43 1 0 -1.563621 11.555357 0.430268 44 1 0 -0.969543 11.061152 4.855753 45 1 0 -0.295199 10.072936 6.166285 46 1 0 -0.483419 6.483239 3.642179 47 1 0 -2.259541 6.476119 3.593532 48 1 0 -1.340578 7.402909 2.391817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878606 0.000000 3 F 8.733010 5.428590 0.000000 4 O 4.629176 4.240705 4.790769 0.000000 5 N 5.404255 3.887259 5.496640 2.813301 0.000000 6 N 5.880671 5.185572 6.094966 3.050189 1.348895 7 N 7.594328 5.326720 5.334384 4.375073 2.190194 8 N 2.554236 5.227233 7.407090 2.741116 4.327933 9 N 9.347172 12.623632 13.060700 8.942823 10.043689 10 C 7.166396 5.842809 5.956402 3.969729 2.078860 11 C 6.565053 4.021530 5.004103 3.712066 1.346330 12 C 4.052386 3.010393 5.788331 2.423204 1.440328 13 C 4.016560 2.880683 4.878260 1.402739 2.473104 14 C 2.852417 2.985208 5.901188 2.439844 3.830025 15 C 3.745330 3.807484 5.653684 2.938099 5.021349 16 C 1.737269 4.195226 7.175796 2.927355 4.236818 17 C 1.715935 6.290652 9.527334 4.953486 5.854221 18 C 2.542637 6.303959 8.767374 4.042033 5.266823 19 C 8.187103 11.508033 12.167951 7.909050 9.045384 20 C 3.981206 7.579401 9.442987 4.702159 5.955589 21 C 4.702655 8.660636 10.779954 6.014860 6.926544 22 C 6.077075 9.883168 11.561189 6.894403 7.827685 23 C 6.762003 10.152050 11.140778 6.697963 7.881986 24 C 6.290519 9.251536 9.851660 5.548996 7.041854 25 C 4.973162 7.936311 8.932651 4.418839 6.031245 26 C 5.250964 2.377754 3.626516 2.353827 2.971210 27 C 6.422953 3.628301 2.350528 2.641933 3.577599 28 C 7.600975 4.084809 1.343788 4.028586 4.582867 29 C 7.841926 3.621063 2.353818 4.940722 5.064362 30 C 6.917160 2.347579 3.612445 4.792432 4.653323 31 C 5.584547 1.357130 4.071725 3.680849 3.646261 32 H 7.950017 6.917108 6.590239 4.692625 3.120632 33 H 6.755136 3.411792 4.766419 4.193394 2.135011 34 H 4.103587 4.773861 5.744244 0.976776 3.184088 35 H 2.854104 2.261192 6.240967 3.359508 4.114246 36 H 2.453039 7.201821 10.606800 6.015212 6.773020 37 H 4.428905 8.665779 11.306527 6.516449 7.169648 38 H 6.780368 10.743937 12.600886 7.913705 8.667892 39 H 7.116240 9.698029 9.693732 5.743764 7.382587 40 H 4.909279 7.322483 7.941102 3.581866 5.557679 41 H 6.564038 4.515820 2.594784 2.241727 3.684062 42 H 8.880986 4.509914 2.595691 5.985036 6.027224 43 H 7.355713 2.558905 4.512865 5.762480 5.393373 44 H 4.124531 2.311240 6.104745 3.362980 2.074408 45 H 3.460586 3.835967 6.737304 2.730110 2.041769 46 H 4.225111 4.648963 5.544239 2.590455 5.127821 47 H 3.521519 4.385079 6.631426 3.926344 5.936536 48 H 4.645018 3.482826 4.929893 3.325342 5.218744 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383763 6.348780 0.000000 9 N 9.028998 11.076912 7.618973 0.000000 10 C 1.321310 1.358097 5.657592 9.761976 0.000000 11 C 2.204519 1.319944 5.597078 11.187896 2.084516 12 C 2.424593 3.593499 3.340497 9.959563 3.461156 13 C 3.273221 4.333053 2.940463 9.943076 4.231072 14 C 4.589374 5.835220 2.469043 10.024016 5.680764 15 C 5.696758 6.822397 3.159814 10.332161 6.695193 16 C 4.677175 6.377201 1.303263 8.881318 5.934377 17 C 5.943358 7.970637 2.304699 7.761209 7.263669 18 C 5.150871 7.275379 1.375945 6.857772 6.449125 19 C 8.095710 10.207795 6.473313 1.162879 8.917615 20 C 5.511256 7.742211 2.454619 5.390909 6.720100 21 C 6.393195 8.655068 3.724017 4.831616 7.565391 22 C 7.106631 9.356553 4.867432 3.508648 8.162024 23 C 7.044716 9.230628 5.076138 2.592529 7.992327 24 C 6.250138 8.375478 4.238422 3.511323 7.190517 25 C 5.433232 7.592120 2.857606 4.834383 6.514055 26 C 3.988658 4.244588 4.400539 11.270049 4.569817 27 C 4.324972 4.252580 5.167482 11.428351 4.621488 28 C 5.398167 4.793367 6.522820 12.739960 5.448457 29 C 6.099711 5.293873 7.193014 13.832561 6.152302 30 C 5.866589 5.283156 6.667065 13.710850 6.112897 31 C 4.880987 4.781106 5.333733 12.494638 5.373864 32 H 2.099694 2.149602 6.274223 9.436978 1.081367 33 H 3.231972 2.148492 6.090099 12.139862 3.144864 34 H 3.182483 4.908057 1.902347 8.094352 4.277780 35 H 5.081575 6.101713 3.318343 10.928124 6.122460 36 H 6.804417 8.862813 3.348067 7.720368 8.114229 37 H 6.752545 8.984367 4.064770 5.637614 7.959234 38 H 7.925764 10.163813 5.828669 3.486415 8.952554 39 H 6.529051 8.519837 4.881245 3.491907 7.336363 40 H 5.057268 7.087855 2.508651 5.651562 6.104346 41 H 4.100134 4.290277 4.914597 10.616393 4.393611 42 H 7.039285 6.003088 8.269762 14.831881 6.964475 43 H 6.670894 5.986962 7.427303 14.625813 6.902177 44 H 3.257205 3.977301 4.061091 10.898557 4.124785 45 H 2.509433 4.196490 2.737826 9.140754 3.748455 46 H 5.573914 6.819352 2.963701 9.587314 6.547141 47 H 6.605461 7.829783 3.475036 10.541254 7.670719 48 H 6.033850 6.810002 4.161072 11.277652 6.882422 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313945 1.554477 0.000000 14 C 4.744099 2.547242 1.563284 0.000000 15 C 5.805028 3.914519 2.552397 1.532928 0.000000 16 C 5.406630 2.952262 2.506223 1.501652 2.481448 17 C 7.152578 4.730171 4.783385 3.914721 4.694296 18 C 6.595196 4.327886 4.230246 3.663206 4.348728 19 C 10.230260 8.882751 8.860121 8.893533 9.232978 20 C 7.284020 5.294495 5.230214 4.917840 5.467527 21 C 8.259684 6.318193 6.466223 6.131151 6.767442 22 C 9.124344 7.394785 7.527897 7.325645 7.875356 23 C 9.120546 7.595158 7.562606 7.517966 7.907198 24 C 8.244683 6.768503 6.539456 6.571779 6.834399 25 C 7.283624 5.577542 5.289776 5.211593 5.526873 26 C 3.187788 2.501880 1.520215 2.534914 3.003668 27 C 3.530548 3.554584 2.528351 3.632797 3.691468 28 C 4.168905 4.687578 3.803897 4.786316 4.704176 29 C 4.503668 5.044315 4.345677 5.136570 5.145626 30 C 4.233965 4.364588 3.844057 4.426539 4.674097 31 C 3.585377 3.091976 2.557174 3.118694 3.630322 32 H 3.128483 4.447562 5.156848 6.582583 7.538686 33 H 1.080761 2.852962 3.508394 4.808394 5.814940 34 H 4.295560 2.645903 1.921542 2.493257 3.074604 35 H 4.885659 2.750792 2.170792 1.093455 2.159325 36 H 8.073355 5.684238 5.842377 4.953421 5.699913 37 H 8.504920 6.461491 6.755486 6.299477 7.055881 38 H 9.957990 8.250109 8.488257 8.260483 8.862097 39 H 8.495913 7.238697 6.887844 7.048133 7.168505 40 H 6.745848 5.109782 4.582064 4.582227 4.738134 41 H 3.809740 3.794613 2.720035 3.876127 3.841096 42 H 5.328256 6.089080 5.429933 6.190920 6.118170 43 H 4.911610 5.047595 4.693957 5.099724 5.387767 44 H 2.743726 1.090947 2.192590 2.822946 4.235054 45 H 3.313024 1.091353 2.182445 2.746384 4.181835 46 H 5.960944 4.205224 2.766984 2.164609 1.092196 47 H 6.773834 4.715212 3.508134 2.174146 1.093167 48 H 5.768583 4.234726 2.813641 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850662 6.217956 5.720224 10.217196 6.712436 27 C 4.871201 7.219549 6.525793 10.442670 7.322246 28 C 6.131966 8.520193 7.885137 11.776850 8.707318 29 C 6.577225 8.976029 8.528787 12.829384 9.503757 30 C 5.863395 8.196863 7.934525 12.654985 9.048681 31 C 4.511672 6.824623 6.573916 11.416451 7.715000 32 H 6.717522 7.858930 6.955187 8.688413 7.010943 33 H 5.681836 7.573881 7.147666 11.152924 7.986298 34 H 2.438423 4.158147 3.134368 7.031783 3.726183 35 H 2.120690 4.269514 4.331201 9.784115 5.693829 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824678 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024656 2.679262 4.596059 2.151553 41 H 4.892627 7.118910 6.249187 9.674084 6.856975 42 H 7.645510 10.047790 9.609154 13.845677 10.576903 43 H 6.507031 8.756787 8.636390 13.551728 9.826342 44 H 3.372621 5.092215 4.961962 9.806322 6.069323 45 H 2.548812 3.861799 3.477731 8.049280 4.410261 46 H 2.756494 4.803648 4.175095 8.525146 5.056966 47 H 2.704895 4.535575 4.423423 9.433476 5.598585 48 H 3.435119 5.728397 5.400118 10.195746 6.506974 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007542 8.961573 7.862361 6.660547 27 C 8.639132 9.535586 9.288864 8.078735 7.007681 28 C 10.025495 10.920462 10.649291 9.418987 8.374417 29 C 10.786262 11.782321 11.638434 10.462422 9.334663 30 C 10.268269 11.367148 11.386859 10.303454 9.083351 31 C 8.911383 10.036436 10.117913 9.085103 7.830559 32 H 7.761327 8.185050 7.909161 7.165054 6.686048 33 H 8.994869 9.944478 9.993415 9.095034 8.052621 34 H 5.046314 5.933756 5.780062 4.672019 3.486315 35 H 6.797126 8.063769 8.385358 7.525352 6.151708 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190147 8.970354 8.591787 7.330630 6.363136 42 H 11.865150 12.848923 12.675949 11.480401 10.375938 43 H 10.999977 12.151718 12.254722 11.216847 9.963305 44 H 7.014857 8.169457 8.490483 7.730024 6.501684 45 H 5.329035 6.429463 6.741463 6.042612 4.859312 46 H 6.421442 7.399903 7.262399 6.094734 4.867661 47 H 6.813362 7.961433 8.092933 7.109074 5.798004 48 H 7.821826 8.914327 8.894396 7.769405 6.492938 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541951 5.454325 6.250374 7.045582 7.114217 33 H 3.003858 3.439667 3.809121 3.825690 3.427369 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759087 4.045836 5.007395 5.058874 4.098648 36 H 7.272084 8.294962 9.591132 10.017111 9.193438 37 H 8.274172 9.081181 10.453939 11.100063 10.457241 38 H 9.982903 10.554109 11.939676 12.772535 12.313102 39 H 8.090867 8.121484 9.406821 10.543275 10.526755 40 H 5.850872 6.085913 7.431104 8.438494 8.276076 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726518 3.959708 4.887263 4.937894 4.012260 45 H 3.452594 4.467022 5.684718 6.104644 5.407498 46 H 3.330274 3.687989 4.792458 5.498556 5.264541 47 H 4.011964 4.752240 5.686140 6.010541 5.442427 48 H 2.666318 3.208609 3.972333 4.292069 3.896366 31 32 33 34 35 31 C 0.000000 32 H 6.413254 0.000000 33 H 2.985663 4.160225 0.000000 34 H 4.430154 4.904111 4.871736 0.000000 35 H 2.818480 7.099678 4.746448 3.496036 0.000000 36 H 7.823074 8.658650 8.503221 5.196764 5.216680 37 H 9.077273 8.223341 9.177924 5.574816 6.812900 38 H 10.968048 8.931007 10.784744 6.955777 8.937265 39 H 9.386347 7.220294 9.367170 4.969278 8.062791 40 H 7.080886 6.347507 7.469255 2.716907 5.603333 41 H 3.370826 5.078914 4.003703 3.170885 4.529643 42 H 3.392104 7.810266 4.588068 6.932725 6.068792 43 H 2.137154 7.923316 3.976975 6.554193 4.568841 44 H 2.783432 5.160957 2.709675 3.634154 2.581686 45 H 4.090465 4.596335 3.803752 2.544778 3.047844 46 H 4.263410 7.280253 6.127743 2.638619 3.063296 47 H 4.439471 8.510884 6.752218 3.891707 2.521597 48 H 3.086868 7.768249 5.615352 3.736411 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743713 10.009859 7.271382 5.399467 42 H 11.085387 12.184623 13.843446 11.519435 9.460370 43 H 9.704474 11.105273 13.066684 11.492348 9.196617 44 H 5.979401 7.016421 8.971339 8.255861 6.075077 45 H 4.761638 5.419025 7.242110 6.629215 4.570214 46 H 5.819863 6.867594 8.431904 6.314273 3.972028 47 H 5.435416 7.015246 8.902939 7.514395 5.115302 48 H 6.733468 8.114484 9.912044 8.024197 5.638505 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446819 5.933743 4.492447 0.000000 45 H 4.541897 7.159914 6.058742 1.774487 0.000000 46 H 3.526079 6.463843 6.099966 4.760920 4.392318 47 H 4.919929 6.935397 6.024052 4.927456 4.838884 48 H 3.562838 5.198338 4.597852 4.426216 4.740092 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334359 0.0738689 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3703312955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3159543803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= 0.000018 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000022 -0.000012 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3568 1024. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000243 -0.000003123 -0.000002155 2 9 -0.000000349 -0.000001501 -0.000001014 3 9 0.000002500 0.000003101 0.000001551 4 8 0.000000581 0.000000930 0.000000433 5 7 -0.000002044 0.000000737 0.000001091 6 7 -0.000002408 0.000001312 0.000001658 7 7 -0.000002823 0.000002236 0.000002397 8 7 0.000000529 -0.000001101 -0.000000651 9 7 -0.000000253 0.000001628 0.000001246 10 6 -0.000002903 0.000002637 0.000002275 11 6 -0.000002340 0.000001474 0.000001568 12 6 -0.000001507 -0.000000245 0.000000089 13 6 0.000000262 -0.000000212 -0.000000090 14 6 0.000000927 -0.000001352 -0.000001176 15 6 0.000002545 -0.000001027 -0.000001352 16 6 0.000000211 -0.000001745 -0.000001277 17 6 -0.000000559 -0.000002874 -0.000001878 18 6 -0.000000098 -0.000001577 -0.000001237 19 6 -0.000000353 0.000001180 0.000000734 20 6 -0.000000167 -0.000000934 -0.000000588 21 6 -0.000000975 -0.000001335 -0.000000730 22 6 -0.000000978 -0.000000793 -0.000000294 23 6 -0.000000187 0.000000394 0.000000394 24 6 0.000000609 0.000000919 0.000000569 25 6 0.000000608 0.000000192 0.000000002 26 6 0.000000755 0.000000421 0.000000067 27 6 0.000001537 0.000001514 0.000000602 28 6 0.000001788 0.000001946 0.000000867 29 6 0.000001473 0.000001233 0.000000519 30 6 0.000000757 0.000000037 -0.000000157 31 6 0.000000250 -0.000000346 -0.000000462 32 1 -0.000003214 0.000003112 0.000002992 33 1 -0.000002258 0.000000908 0.000001220 34 1 0.000000478 0.000000411 0.000000246 35 1 0.000000449 -0.000002031 -0.000001566 36 1 -0.000000944 -0.000003526 -0.000002237 37 1 -0.000001663 -0.000002277 -0.000001206 38 1 -0.000001691 -0.000001122 -0.000000381 39 1 0.000001223 0.000001834 0.000000973 40 1 0.000001288 0.000000657 0.000000134 41 1 0.000001681 0.000002128 0.000001075 42 1 0.000001780 0.000001575 0.000000675 43 1 0.000000457 -0.000000573 -0.000000498 44 1 -0.000001997 -0.000001118 -0.000000098 45 1 -0.000001649 -0.000000663 0.000000003 46 1 0.000002992 -0.000000339 -0.000000950 47 1 0.000003002 -0.000001901 -0.000002090 48 1 0.000002918 -0.000000803 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003526 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000053 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= 2.96D-11 DEPred=-1.58D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.55160564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018561D-03 Quartic linear search produced a step of -0.77216. Iteration 1 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 -0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 -0.00000 0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 -0.00000 0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 -0.00000 0.00000 2.49691 R11 2.56643 -0.00000 -0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 0.00000 2.46281 R14 2.60016 -0.00000 -0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 -0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 -0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 -0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 -0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 -0.00000 0.00000 -0.00000 2.06633 R26 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 -0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 -0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 -0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 -0.00000 0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 -0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 -0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 -0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 -0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 -0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 -0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 -0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 -0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 -0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 -0.00000 0.00000 0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 -0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 -0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 -0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 -0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 -0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 -0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 -0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.91834 0.00000 -0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 0.00000 -0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 -0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 -0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 -0.00000 0.00000 1.90089 A26 1.93001 0.00000 -0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 -0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 -0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 -0.00000 0.00000 -0.00000 0.00000 1.91482 A31 1.91054 0.00000 -0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 -0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 -0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 -0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 0.00000 -0.00000 0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 0.00000 2.15169 A41 2.15010 0.00000 -0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 -0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 -0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 -0.00000 -0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 -0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 -0.00000 0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A51 2.10735 -0.00000 -0.00000 0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 -0.00000 0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 -0.00000 0.00000 2.07892 A54 2.08967 0.00000 -0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 -0.00000 0.00000 0.00000 2.09022 A57 2.09277 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.911034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974797 6.693973 2 9 0 -2.038120 10.787591 2.824725 3 9 0 2.440938 9.512460 0.035161 4 8 0 1.047969 8.396765 4.481100 5 7 0 1.087952 11.138989 5.108301 6 7 0 2.083378 10.848639 5.971054 7 7 0 2.747603 12.428238 4.491582 8 7 0 -0.526356 7.362086 6.472251 9 7 0 3.815188 4.285613 11.925237 10 6 0 3.051667 11.648978 5.561502 11 6 0 1.503434 12.072361 4.231492 12 6 0 -0.148069 10.400034 5.135560 13 6 0 -0.088703 9.166189 4.191895 14 6 0 -1.387570 8.313194 4.362780 15 6 0 -1.368401 7.090118 3.438883 16 6 0 -1.515882 7.867166 5.790909 17 6 0 -2.201039 7.295012 8.054204 18 6 0 -0.886085 7.039120 7.760472 19 6 0 3.019294 4.756720 11.220325 20 6 0 0.115065 6.461037 8.663563 21 6 0 -0.087291 6.431101 10.051187 22 6 0 0.859968 5.870664 10.893298 23 6 0 2.038724 5.334187 10.354926 24 6 0 2.256673 5.368008 8.970776 25 6 0 1.300302 5.927611 8.137038 26 6 0 0.048407 9.649375 2.757048 27 6 0 1.189588 9.340260 2.017445 28 6 0 1.330593 9.824671 0.724672 29 6 0 0.366468 10.621252 0.122432 30 6 0 -0.777356 10.936650 0.850039 31 6 0 -0.915586 10.450053 2.140775 32 1 0 4.011476 11.675338 6.058923 33 1 0 0.873566 12.455484 3.441221 34 1 0 0.878919 7.970449 5.343520 35 1 0 -2.246649 8.942986 4.115822 36 1 0 -2.738719 7.101024 8.971622 37 1 0 -0.983936 6.867195 10.480749 38 1 0 0.701002 5.852529 11.966630 39 1 0 3.171269 4.953743 8.558876 40 1 0 1.460933 5.950269 7.064521 41 1 0 1.965239 8.729720 2.462903 42 1 0 0.512647 10.983704 -0.889364 43 1 0 -1.563613 11.555352 0.430276 44 1 0 -0.969558 11.061129 4.855785 45 1 0 -0.295153 10.072928 6.166297 46 1 0 -0.483392 6.483231 3.642204 47 1 0 -2.259514 6.476105 3.593541 48 1 0 -1.340542 7.402890 2.391829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878584 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629171 4.240705 4.790774 0.000000 5 N 5.404239 3.887226 5.496629 2.813321 0.000000 6 N 5.880689 5.185543 6.094920 3.050200 1.348895 7 N 7.594313 5.326658 5.334369 4.375116 2.190194 8 N 2.554237 5.227233 7.407097 2.741122 4.327973 9 N 9.347172 12.623639 13.060720 8.942833 10.043764 10 C 7.166406 5.842763 5.956354 3.969756 2.078860 11 C 6.565020 4.021472 5.004119 3.712110 1.346330 12 C 4.052358 3.010391 5.788334 2.423203 1.440328 13 C 4.016549 2.880682 4.878261 1.402739 2.473106 14 C 2.852417 2.985209 5.901187 2.439843 3.830029 15 C 3.745346 3.807495 5.653683 2.938092 5.021352 16 C 1.737269 4.195220 7.175797 2.927355 4.236830 17 C 1.715935 6.290637 9.527334 4.953483 5.854226 18 C 2.542637 6.303953 8.767379 4.042035 5.266854 19 C 8.187103 11.508039 12.167969 7.909059 9.045457 20 C 3.981205 7.579400 9.442997 4.702164 5.955638 21 C 4.702655 8.660630 10.779959 6.014859 6.926581 22 C 6.077075 9.883166 11.561198 6.894405 7.827733 23 C 6.762003 10.152054 11.140794 6.697971 7.882053 24 C 6.290519 9.251544 9.851683 5.549011 7.041934 25 C 4.973161 7.936318 8.932671 4.418855 6.031318 26 C 5.250953 2.377753 3.626516 2.353829 2.971195 27 C 6.422947 3.628301 2.350528 2.641937 3.577590 28 C 7.600968 4.084809 1.343788 4.028590 4.582850 29 C 7.841914 3.621063 2.353818 4.940725 5.064335 30 C 6.917144 2.347579 3.612445 4.792434 4.653290 31 C 5.584530 1.357130 4.071725 3.680851 3.646232 32 H 7.950042 6.917062 6.590170 4.692648 3.120632 33 H 6.755081 3.411722 4.766476 4.193443 2.135012 34 H 4.103582 4.773860 5.744248 0.976776 3.184128 35 H 2.854103 2.261191 6.240959 3.359508 4.114244 36 H 2.453039 7.201802 10.606800 6.015209 6.773021 37 H 4.428904 8.665767 11.306525 6.516442 7.169668 38 H 6.780367 10.743932 12.600891 7.913703 8.667933 39 H 7.116240 9.698042 9.693762 5.743785 7.382679 40 H 4.909278 7.322495 7.941128 3.581891 5.557762 41 H 6.564037 4.515820 2.594784 2.241732 3.684066 42 H 8.880974 4.509914 2.595691 5.985040 6.027195 43 H 7.355694 2.558906 4.512865 5.762482 5.393336 44 H 4.124461 2.311245 6.104775 3.362981 2.074409 45 H 3.460581 3.835985 6.737295 2.730090 2.041768 46 H 4.225125 4.648975 5.544249 2.590448 5.127830 47 H 3.521546 4.385089 6.631423 3.926339 5.936540 48 H 4.645033 3.482846 4.929885 3.325331 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383830 6.348839 0.000000 9 N 9.029107 11.077062 7.618973 0.000000 10 C 1.321310 1.358097 5.657664 9.762133 0.000000 11 C 2.204520 1.319944 5.597119 11.188001 2.084516 12 C 2.424593 3.593499 3.340505 9.959582 3.461156 13 C 3.273221 4.333059 2.940469 9.943086 4.231074 14 C 4.589390 5.835223 2.469041 10.024014 5.680776 15 C 5.696766 6.822403 3.159799 10.332137 6.695201 16 C 4.677211 6.377220 1.303263 8.881318 5.934412 17 C 5.943401 7.970655 2.304699 7.761209 7.263712 18 C 5.150938 7.275433 1.375945 6.857772 6.449198 19 C 8.095818 10.207938 6.473313 1.162879 8.917766 20 C 5.511343 7.742297 2.454619 5.390909 6.720204 21 C 6.393273 8.655142 3.724016 4.831617 7.565486 22 C 7.106719 9.356650 4.867431 3.508648 8.162139 23 C 7.044821 9.230756 5.076138 2.592529 7.992468 24 C 6.250254 8.375621 4.238422 3.511323 7.190671 25 C 5.433342 7.592245 2.857606 4.834383 6.514193 26 C 3.988631 4.244567 4.400544 11.270061 4.569787 27 C 4.324938 4.252572 5.167489 11.428367 4.621456 28 C 5.398122 4.793339 6.522826 12.739978 5.448405 29 C 6.099660 5.293815 7.193018 13.832577 6.152235 30 C 5.866543 5.283087 6.667067 13.710863 6.112832 31 C 4.880952 4.781053 5.333736 12.494649 5.373815 32 H 2.099694 2.149602 6.274305 9.437172 1.081367 33 H 3.231973 2.148492 6.090125 12.139953 3.144864 34 H 3.182530 4.908122 1.902351 8.094362 4.277842 35 H 5.081587 6.101699 3.318345 10.928127 6.122462 36 H 6.804457 8.862826 3.348067 7.720368 8.114270 37 H 6.752604 8.984414 4.064769 5.637615 7.959305 38 H 7.925845 10.163900 5.828668 3.486416 8.952660 39 H 6.529176 8.520003 4.881245 3.491907 7.336534 40 H 5.057384 7.087990 2.508651 5.651563 6.104489 41 H 4.100109 4.290300 4.914605 10.616410 4.393599 42 H 7.039230 6.003023 8.269766 14.831898 6.964401 43 H 6.670847 5.986879 7.427304 14.625824 6.902105 44 H 3.257206 3.977301 4.061073 10.898558 4.124786 45 H 2.509433 4.196489 2.737833 9.140750 3.748455 46 H 5.573924 6.819375 2.963680 9.587281 6.547159 47 H 6.605476 7.829788 3.475021 10.541224 7.670732 48 H 6.033843 6.809994 4.161059 11.277626 6.882412 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313956 1.554477 0.000000 14 C 4.744099 2.547243 1.563285 0.000000 15 C 5.805033 3.914519 2.552396 1.532928 0.000000 16 C 5.406637 2.952256 2.506222 1.501652 2.481447 17 C 7.152574 4.730152 4.783378 3.914721 4.694301 18 C 6.595227 4.327883 4.230246 3.663204 4.348720 19 C 10.230359 8.882768 8.860130 8.893531 9.232955 20 C 7.284077 5.294501 5.230218 4.917838 5.467512 21 C 8.259726 6.318190 6.466221 6.131148 6.767431 22 C 9.124404 7.394787 7.527899 7.325643 7.875341 23 C 9.120634 7.595173 7.562614 7.517964 7.907177 24 C 8.244788 6.768526 6.539470 6.571777 6.834373 25 C 7.283715 5.577564 5.289790 5.211591 5.526849 26 C 3.187782 2.501881 1.520215 2.534913 3.003671 27 C 3.530564 3.554587 2.528352 3.632796 3.691468 28 C 4.168906 4.687581 3.803897 4.786314 4.704178 29 C 4.503641 5.044317 4.345678 5.136568 5.145631 30 C 4.233918 4.364590 3.844057 4.426537 4.674104 31 C 3.585336 3.091977 2.557174 3.118693 3.630329 32 H 3.128483 4.447563 5.156848 6.582599 7.538695 33 H 1.080761 2.852962 3.508408 4.808385 5.814943 34 H 4.295615 2.645909 1.921543 2.493250 3.074584 35 H 4.885641 2.750798 2.170792 1.093454 2.159325 36 H 8.073344 5.684215 5.842369 4.953421 5.699920 37 H 8.504938 6.461476 6.755479 6.299474 7.055875 38 H 9.958041 8.250106 8.488256 8.260481 8.862084 39 H 8.496038 7.238729 6.887863 7.048131 7.168475 40 H 6.745952 5.109812 4.582084 4.582225 4.738104 41 H 3.809780 3.794616 2.720036 3.876126 3.841092 42 H 5.328226 6.089082 5.429933 6.190918 6.118175 43 H 4.911549 5.047595 4.693957 5.099722 5.387776 44 H 2.743724 1.090947 2.192590 2.822930 4.235046 45 H 3.313022 1.091353 2.182443 2.746400 4.181842 46 H 5.960966 4.205222 2.766985 2.164610 1.092196 47 H 6.773835 4.715213 3.508133 2.174146 1.093167 48 H 5.768580 4.234728 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720224 10.217207 6.712441 27 C 4.871202 7.219547 6.525797 10.442685 7.322254 28 C 6.131966 8.520191 7.885141 11.776866 8.707326 29 C 6.577223 8.976022 8.528787 12.829398 9.503762 30 C 5.863391 8.196853 7.934522 12.654996 9.048683 31 C 4.511668 6.824612 6.573913 11.416461 7.715002 32 H 6.717566 7.858992 6.955278 8.688601 7.011070 33 H 5.681827 7.573855 7.147677 11.153008 7.986336 34 H 2.438421 4.158145 3.134369 7.031793 3.726188 35 H 2.120691 4.269515 4.331203 9.784118 5.693831 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824676 2.748178 2.727460 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892630 7.118912 6.249193 9.674100 6.856985 42 H 7.645508 10.047783 9.609155 13.845692 10.576908 43 H 6.507026 8.756774 8.636386 13.551738 9.826343 44 H 3.372585 5.092157 4.961928 9.806319 6.069301 45 H 2.548820 3.861789 3.477727 8.049276 4.410258 46 H 2.756492 4.803650 4.175082 8.525115 5.056944 47 H 2.704896 4.535587 4.423416 9.433448 5.598569 48 H 3.435119 5.728402 5.400110 10.195722 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007545 8.961583 7.862376 6.660560 27 C 8.639134 9.535592 9.288877 8.078754 7.007699 28 C 10.025498 10.920468 10.649304 9.419007 8.374435 29 C 10.786262 11.782325 11.638446 10.462439 9.334678 30 C 10.268266 11.367149 11.386868 10.303468 9.083363 31 C 8.911379 10.036437 10.117921 9.085116 7.830569 32 H 7.761449 8.185195 7.909335 7.165238 6.686209 33 H 8.994892 9.944520 9.993486 9.095123 8.052696 34 H 5.046314 5.933759 5.780070 4.672033 3.486329 35 H 6.797129 8.063772 8.385361 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190152 8.970361 8.591802 7.330652 6.363157 42 H 11.865150 12.848927 12.675962 11.480419 10.375953 43 H 10.999973 12.151718 12.254729 11.216860 9.963315 44 H 7.014824 8.169434 8.490475 7.730028 6.501684 45 H 5.329023 6.429453 6.741458 6.042614 4.859316 46 H 6.421424 7.399880 7.262369 6.094699 4.867629 47 H 6.813353 7.961418 8.092907 7.109042 5.797973 48 H 7.821815 8.914311 8.894374 7.769379 6.492914 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541915 5.454281 6.250307 7.045502 7.114143 33 H 3.003869 3.439713 3.809159 3.825692 3.427335 34 H 3.193491 3.610495 4.997590 5.877850 5.633202 35 H 2.759082 4.045830 5.007387 5.058865 4.098640 36 H 7.272076 8.294959 9.591128 10.017103 9.193425 37 H 8.274166 9.081176 10.453934 11.100056 10.457232 38 H 9.982902 10.554112 11.939679 12.772536 12.313100 39 H 8.090887 8.121510 9.406848 10.543299 10.526775 40 H 5.850892 6.085938 7.431127 8.438514 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726537 3.959732 4.887292 4.937924 4.012286 45 H 3.452595 4.467016 5.684713 6.104646 5.407507 46 H 3.330282 3.687996 4.792468 5.498570 5.264555 47 H 4.011964 4.752238 5.686138 6.010542 5.442431 48 H 2.666319 3.208602 3.972329 4.292074 3.896377 31 32 33 34 35 31 C 0.000000 32 H 6.413201 0.000000 33 H 2.985628 4.160224 0.000000 34 H 4.430154 4.904174 4.871787 0.000000 35 H 2.818473 7.099684 4.746416 3.496033 0.000000 36 H 7.823061 8.658712 8.503186 5.196761 5.216680 37 H 9.077264 8.223437 9.177921 5.574811 6.812903 38 H 10.968046 8.931145 10.784776 6.955777 8.937269 39 H 9.386365 7.220496 9.367281 4.969296 8.062793 40 H 7.080902 6.347670 7.469345 2.716930 5.603333 41 H 3.370826 5.078889 4.003770 3.170889 4.529638 42 H 3.392104 7.810176 4.588068 6.932727 6.068783 43 H 2.137154 7.923236 3.976917 6.554194 4.568833 44 H 2.783453 5.160958 2.709672 3.634151 2.581673 45 H 4.090475 4.596335 3.803749 2.544764 3.047877 46 H 4.263421 7.280271 6.127767 2.638595 3.063296 47 H 4.439475 8.510901 6.752211 3.891689 2.521595 48 H 3.086879 7.768236 5.615354 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326243 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743711 10.009863 7.271410 5.399496 42 H 11.085378 12.184616 13.843447 11.519460 9.460390 43 H 9.704457 11.105262 13.066681 11.492367 9.196631 44 H 5.979337 7.016374 8.971310 8.255877 6.075087 45 H 4.761625 5.419008 7.242097 6.629222 4.570225 46 H 5.819868 6.867581 8.431883 6.314234 3.971989 47 H 5.435431 7.015246 8.902928 7.514356 5.115264 48 H 6.733476 8.114478 9.912030 8.024166 5.638477 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446840 5.933773 4.492470 0.000000 45 H 4.541884 7.159916 6.058754 1.774487 0.000000 46 H 3.526082 6.463858 6.099981 4.760912 4.392312 47 H 4.919924 6.935399 6.024058 4.927442 4.838897 48 H 3.562824 5.198342 4.597868 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334365 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3691873032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3148103811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= -0.000009 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000027 0.000010 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3145 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3407 1970. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000239 -0.000003198 -0.000002199 2 9 -0.000000435 -0.000001531 -0.000001064 3 9 0.000002499 0.000003087 0.000001538 4 8 0.000000821 0.000000983 0.000000200 5 7 -0.000002384 0.000001129 0.000001444 6 7 -0.000002322 0.000001196 0.000001112 7 7 -0.000002955 0.000002816 0.000002676 8 7 0.000000355 -0.000000931 -0.000000807 9 7 -0.000000276 0.000001670 0.000001216 10 6 -0.000002814 0.000002292 0.000002546 11 6 -0.000002242 0.000000535 0.000001079 12 6 -0.000001399 -0.000000228 0.000000280 13 6 0.000000252 0.000000014 -0.000000090 14 6 0.000000804 -0.000001243 -0.000001120 15 6 0.000002552 -0.000001093 -0.000001412 16 6 0.000000310 -0.000001829 -0.000001371 17 6 -0.000000547 -0.000002925 -0.000001857 18 6 -0.000000122 -0.000001537 -0.000001023 19 6 -0.000000263 0.000001086 0.000000826 20 6 -0.000000171 -0.000000905 -0.000000544 21 6 -0.000000998 -0.000001440 -0.000000715 22 6 -0.000001038 -0.000000734 -0.000000288 23 6 -0.000000223 0.000000430 0.000000352 24 6 0.000000611 0.000000924 0.000000510 25 6 0.000000666 0.000000269 0.000000030 26 6 0.000000830 0.000000268 0.000000124 27 6 0.000001306 0.000001522 0.000000864 28 6 0.000001880 0.000001912 0.000000953 29 6 0.000001443 0.000001218 0.000000460 30 6 0.000000682 0.000000052 -0.000000138 31 6 0.000000430 -0.000000308 -0.000000248 32 1 -0.000003158 0.000003180 0.000003022 33 1 -0.000002248 0.000000941 0.000001162 34 1 0.000000589 0.000000547 0.000000207 35 1 0.000000463 -0.000002028 -0.000001475 36 1 -0.000000902 -0.000003539 -0.000002266 37 1 -0.000001649 -0.000002307 -0.000001200 38 1 -0.000001685 -0.000001134 -0.000000378 39 1 0.000001244 0.000001832 0.000000978 40 1 0.000001285 0.000000640 0.000000118 41 1 0.000001706 0.000002111 0.000001088 42 1 0.000001786 0.000001586 0.000000640 43 1 0.000000433 -0.000000555 -0.000000519 44 1 -0.000001800 -0.000001011 -0.000000277 45 1 -0.000001906 -0.000000768 -0.000000074 46 1 0.000002930 -0.000000304 -0.000000980 47 1 0.000002983 -0.000001886 -0.000002074 48 1 0.000002916 -0.000000805 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001496 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 0.000000072 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -2.05D-11 DEPred=-2.91D-11 R= 7.03D-01 Trust test= 7.03D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.05089664D-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= 2.83018577D-03 Quartic linear search produced a step of -0.28679. Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 -0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 -0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R11 2.56643 0.00000 -0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 -0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 -0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 -0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 -0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 -0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 -0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 -0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 -0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 -0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 -0.00000 0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 -0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 -0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 -0.00000 0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 -0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 -0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 -0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 0.00000 1.96268 A9 2.01271 -0.00000 -0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 -0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 -0.00000 0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 0.00000 2.21161 A15 1.94224 -0.00000 -0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 -0.00000 0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 -0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 -0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 -0.00000 0.00000 -0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 0.00000 1.91455 A29 1.89000 0.00000 -0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 -0.00000 0.00000 -0.00000 1.91482 A31 1.91054 -0.00000 -0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 -0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 -0.00000 0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 0.00000 1.89299 A38 1.89336 0.00000 -0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 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0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.339919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974793 6.693973 2 9 0 -2.038124 10.787591 2.824719 3 9 0 2.440941 9.512459 0.035166 4 8 0 1.047966 8.396767 4.481099 5 7 0 1.087951 11.138987 5.108303 6 7 0 2.083374 10.848634 5.971059 7 7 0 2.747608 12.428231 4.491589 8 7 0 -0.526358 7.362088 6.472251 9 7 0 3.815194 4.285618 11.925233 10 6 0 3.051666 11.648973 5.561511 11 6 0 1.503441 12.072351 4.231490 12 6 0 -0.148072 10.400036 5.135560 13 6 0 -0.088706 9.166191 4.191896 14 6 0 -1.387574 8.313196 4.362781 15 6 0 -1.368406 7.090122 3.438881 16 6 0 -1.515885 7.867165 5.790909 17 6 0 -2.201041 7.295007 8.054204 18 6 0 -0.886086 7.039120 7.760472 19 6 0 3.019299 4.756724 11.220322 20 6 0 0.115066 6.461038 8.663562 21 6 0 -0.087288 6.431102 10.051187 22 6 0 0.859972 5.870667 10.893296 23 6 0 2.038728 5.334191 10.354923 24 6 0 2.256675 5.368011 8.970773 25 6 0 1.300303 5.927613 8.137036 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189588 9.340261 2.017449 28 6 0 1.330595 9.824670 0.724675 29 6 0 0.366471 10.621250 0.122432 30 6 0 -0.777354 10.936649 0.850037 31 6 0 -0.915587 10.450054 2.140773 32 1 0 4.011471 11.675334 6.058938 33 1 0 0.873578 12.455471 3.441214 34 1 0 0.878917 7.970452 5.343520 35 1 0 -2.246653 8.942988 4.115824 36 1 0 -2.738720 7.101016 8.971621 37 1 0 -0.983933 6.867196 10.480748 38 1 0 0.701007 5.852532 11.966629 39 1 0 3.171271 4.953746 8.558873 40 1 0 1.460933 5.950271 7.064518 41 1 0 1.965238 8.729721 2.462909 42 1 0 0.512651 10.983701 -0.889364 43 1 0 -1.563611 11.555350 0.430271 44 1 0 -0.969558 11.061133 4.855783 45 1 0 -0.295159 10.072931 6.166297 46 1 0 -0.483396 6.483234 3.642200 47 1 0 -2.259518 6.476108 3.593540 48 1 0 -1.340549 7.402895 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629172 4.240705 4.790769 0.000000 5 N 5.404242 3.887233 5.496626 2.813316 0.000000 6 N 5.880687 5.185549 6.094919 3.050197 1.348895 7 N 7.594315 5.326667 5.334367 4.375110 2.190194 8 N 2.554237 5.227236 7.407093 2.741121 4.327969 9 N 9.347172 12.623641 13.060709 8.942831 10.043756 10 C 7.166406 5.842771 5.956355 3.969754 2.078860 11 C 6.565025 4.021479 5.004107 3.712099 1.346330 12 C 4.052362 3.010395 5.788333 2.423203 1.440328 13 C 4.016551 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901187 2.439844 3.830028 15 C 3.745345 3.807492 5.653682 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927356 4.236830 17 C 1.715935 6.290644 9.527332 4.953484 5.854227 18 C 2.542637 6.303958 8.767375 4.042035 5.266852 19 C 8.187103 11.508042 12.167959 7.909058 9.045449 20 C 3.981205 7.579404 9.442990 4.702164 5.955633 21 C 4.702655 8.660634 10.779952 6.014858 6.926576 22 C 6.077075 9.883169 11.561189 6.894403 7.827727 23 C 6.762003 10.152057 11.140785 6.697969 7.882046 24 C 6.290518 9.251547 9.851673 5.549010 7.041928 25 C 4.973161 7.936321 8.932663 4.418854 6.031312 26 C 5.250955 2.377754 3.626516 2.353827 2.971194 27 C 6.422947 3.628302 2.350528 2.641933 3.577587 28 C 7.600969 4.084810 1.343788 4.028586 4.582849 29 C 7.841917 3.621063 2.353818 4.940722 5.064336 30 C 6.917149 2.347579 3.612445 4.792432 4.653293 31 C 5.584535 1.357130 4.071725 3.680850 3.646235 32 H 7.950040 6.917070 6.590176 4.692647 3.120632 33 H 6.755088 3.411729 4.766457 4.193429 2.135012 34 H 4.103583 4.773862 5.744242 0.976776 3.184122 35 H 2.854103 2.261193 6.240962 3.359509 4.114244 36 H 2.453039 7.201810 10.606798 6.015210 6.773023 37 H 4.428904 8.665772 11.306519 6.516440 7.169663 38 H 6.780367 10.743936 12.600882 7.913702 8.667927 39 H 7.116240 9.698044 9.693751 5.743784 7.382673 40 H 4.909278 7.322497 7.941120 3.581891 5.557757 41 H 6.564035 4.515821 2.594784 2.241726 3.684061 42 H 8.880978 4.509914 2.595691 5.985036 6.027196 43 H 7.355701 2.558905 4.512865 5.762480 5.393341 44 H 4.124470 2.311250 6.104772 3.362980 2.074409 45 H 3.460582 3.835988 6.737295 2.730092 2.041769 46 H 4.225124 4.648972 5.544244 2.590450 5.127828 47 H 3.521544 4.385086 6.631423 3.926340 5.936539 48 H 4.645032 3.482839 4.929886 3.325333 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383823 6.348833 0.000000 9 N 9.029096 11.077046 7.618972 0.000000 10 C 1.321310 1.358097 5.657657 9.762117 0.000000 11 C 2.204519 1.319944 5.597114 11.187989 2.084516 12 C 2.424593 3.593499 3.340505 9.959580 3.461156 13 C 3.273220 4.333059 2.940468 9.943085 4.231074 14 C 4.589388 5.835223 2.469042 10.024014 5.680775 15 C 5.696764 6.822402 3.159801 10.332139 6.695201 16 C 4.677208 6.377219 1.303263 8.881318 5.934409 17 C 5.943397 7.970655 2.304699 7.761209 7.263709 18 C 5.150931 7.275428 1.375945 6.857772 6.449191 19 C 8.095807 10.207922 6.473313 1.162879 8.917751 20 C 5.511334 7.742288 2.454619 5.390909 6.720193 21 C 6.393263 8.655132 3.724016 4.831616 7.565474 22 C 7.106708 9.356638 4.867431 3.508648 8.162124 23 C 7.044810 9.230743 5.076137 2.592529 7.992454 24 C 6.250244 8.375608 4.238422 3.511323 7.190658 25 C 5.433333 7.592234 2.857606 4.834383 6.514182 26 C 3.988631 4.244568 4.400543 11.270058 4.569789 27 C 4.324936 4.252570 5.167486 11.428360 4.621457 28 C 5.398122 4.793339 6.522823 12.739969 5.448408 29 C 6.099663 5.293819 7.193016 13.832571 6.152241 30 C 5.866547 5.283094 6.667067 13.710859 6.112838 31 C 4.880955 4.781058 5.333736 12.494647 5.373821 32 H 2.099694 2.149602 6.274298 9.437152 1.081367 33 H 3.231972 2.148492 6.090120 12.139942 3.144864 34 H 3.182523 4.908114 1.902351 8.094360 4.277835 35 H 5.081586 6.101701 3.318345 10.928126 6.122462 36 H 6.804455 8.862827 3.348067 7.720368 8.114267 37 H 6.752594 8.984406 4.064768 5.637615 7.959293 38 H 7.925834 10.163888 5.828668 3.486415 8.952645 39 H 6.529166 8.519989 4.881246 3.491907 7.336522 40 H 5.057376 7.087981 2.508651 5.651563 6.104480 41 H 4.100105 4.290294 4.914601 10.616401 4.393597 42 H 7.039233 6.003028 8.269764 14.831891 6.964407 43 H 6.670852 5.986888 7.427305 14.625822 6.902113 44 H 3.257206 3.977300 4.061076 10.898559 4.124785 45 H 2.509433 4.196489 2.737834 9.140752 3.748455 46 H 5.573922 6.819372 2.963683 9.587284 6.547158 47 H 6.605474 7.829787 3.475023 10.541228 7.670731 48 H 6.033843 6.809994 4.161061 11.277629 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952258 2.506223 1.501652 2.481448 17 C 7.152576 4.730155 4.783379 3.914721 4.694301 18 C 6.595224 4.327884 4.230246 3.663204 4.348721 19 C 10.230347 8.882766 8.860128 8.893531 9.232958 20 C 7.284070 5.294501 5.230217 4.917838 5.467515 21 C 8.259720 6.318189 6.466220 6.131148 6.767433 22 C 9.124396 7.394786 7.527897 7.325643 7.875344 23 C 9.120624 7.595172 7.562613 7.517964 7.907179 24 C 8.244777 6.768526 6.539469 6.571777 6.834376 25 C 7.283706 5.577564 5.289789 5.211592 5.526851 26 C 3.187776 2.501881 1.520215 2.534914 3.003670 27 C 3.530552 3.554585 2.528350 3.632796 3.691467 28 C 4.168896 4.687580 3.803897 4.786315 4.704177 29 C 4.503637 5.044317 4.345678 5.136569 5.145629 30 C 4.233919 4.364591 3.844057 4.426538 4.674102 31 C 3.585337 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447563 5.156850 6.582599 7.538697 33 H 1.080761 2.852962 3.508401 4.808382 5.814936 34 H 4.295605 2.645909 1.921543 2.493252 3.074588 35 H 4.885642 2.750798 2.170793 1.093454 2.159325 36 H 8.073348 5.684220 5.842371 4.953421 5.699920 37 H 8.504934 6.461475 6.755478 6.299474 7.055877 38 H 9.958034 8.250105 8.488254 8.260481 8.862086 39 H 8.496025 7.238728 6.887862 7.048132 7.168478 40 H 6.745942 5.109813 4.582083 4.582226 4.738107 41 H 3.809765 3.794614 2.720034 3.876126 3.841092 42 H 5.328223 6.089082 5.429933 6.190918 6.118173 43 H 4.911554 5.047598 4.693958 5.099723 5.387773 44 H 2.743725 1.090947 2.192590 2.822932 4.235047 45 H 3.313023 1.091353 2.182444 2.746399 4.181843 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715213 3.508134 2.174146 1.093167 48 H 5.768575 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217204 6.712439 27 C 4.871201 7.219546 6.525794 10.442678 7.322250 28 C 6.131966 8.520190 7.885138 11.776858 8.707321 29 C 6.577224 8.976024 8.528787 12.829392 9.503760 30 C 5.863393 8.196857 7.934524 12.654993 9.048683 31 C 4.511670 6.824616 6.573915 11.416459 7.715003 32 H 6.717563 7.858986 6.955269 8.688582 7.011057 33 H 5.681827 7.573860 7.147676 11.152997 7.986331 34 H 2.438422 4.158146 3.134370 7.031791 3.726188 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492740 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892628 7.118909 6.249188 9.674091 6.856978 42 H 7.645508 10.047785 9.609154 13.845685 10.576906 43 H 6.507029 8.756779 8.636389 13.551737 9.826344 44 H 3.372591 5.092166 4.961933 9.806320 6.069305 45 H 2.548821 3.861793 3.477729 8.049277 4.410259 46 H 2.756492 4.803650 4.175084 8.525118 5.056948 47 H 2.704896 4.535586 4.423417 9.433451 5.598571 48 H 3.435119 5.728402 5.400112 10.195725 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007542 8.961580 7.862374 6.660558 27 C 8.639130 9.535586 9.288871 8.078748 7.007694 28 C 10.025493 10.920462 10.649297 9.419000 8.374429 29 C 10.786259 11.782321 11.638441 10.462434 9.334674 30 C 10.268266 11.367149 11.386866 10.303466 9.083361 31 C 8.911380 10.036437 10.117920 9.085115 7.830569 32 H 7.761433 8.185177 7.909318 7.165223 6.686197 33 H 8.994889 9.944514 9.993477 9.095113 8.052687 34 H 5.046313 5.933757 5.780069 4.672032 3.486329 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190145 8.970353 8.591794 7.330643 6.363149 42 H 11.865147 12.848923 12.675956 11.480413 10.375948 43 H 10.999975 12.151719 12.254729 11.216858 9.963315 44 H 7.014828 8.169436 8.490477 7.730030 6.501686 45 H 5.329024 6.429454 6.741460 6.042617 4.859319 46 H 6.421427 7.399883 7.262373 6.094703 4.867632 47 H 6.813355 7.961421 8.092911 7.109045 5.797976 48 H 7.821817 8.914313 8.894377 7.769382 6.492917 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541920 5.454285 6.250313 7.045511 7.114152 33 H 3.003858 3.439696 3.809142 3.825681 3.427331 34 H 3.193489 3.610491 4.997586 5.877847 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272078 8.294958 9.591128 10.017105 9.193430 37 H 8.274164 9.081172 10.453930 11.100055 10.457233 38 H 9.982900 10.554106 11.939673 12.772532 12.313099 39 H 8.090884 8.121503 9.406840 10.543293 10.526771 40 H 5.850890 6.085932 7.431122 8.438510 8.276090 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887289 4.937922 4.012286 45 H 3.452595 4.467015 5.684713 6.104646 5.407508 46 H 3.330280 3.687994 4.792464 5.498565 5.264550 47 H 4.011964 4.752238 5.686138 6.010541 5.442429 48 H 2.666319 3.208604 3.972329 4.292071 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413208 0.000000 33 H 2.985625 4.160225 0.000000 34 H 4.430154 4.904169 4.871775 0.000000 35 H 2.818477 7.099685 4.746417 3.496034 0.000000 36 H 7.823066 8.658706 8.503193 5.196762 5.216680 37 H 9.077265 8.223422 9.177920 5.574810 6.812902 38 H 10.968046 8.931126 10.784771 6.955775 8.937268 39 H 9.386363 7.220482 9.367268 4.969295 8.062793 40 H 7.080901 6.347660 7.469334 2.716930 5.603333 41 H 3.370826 5.078891 4.003750 3.170884 4.529639 42 H 3.392104 7.810185 4.588058 6.932724 6.068787 43 H 2.137154 7.923246 3.976919 6.554193 4.568838 44 H 2.783453 5.160957 2.709674 3.634152 2.581675 45 H 4.090476 4.596334 3.803751 2.544767 3.047874 46 H 4.263418 7.280272 6.127756 2.638599 3.063296 47 H 4.439474 8.510902 6.752205 3.891693 2.521595 48 H 3.086875 7.768240 5.615345 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743704 10.009855 7.271402 5.399489 42 H 11.085381 12.184614 13.843443 11.519452 9.460385 43 H 9.704464 11.105265 13.066682 11.492364 9.196630 44 H 5.979347 7.016378 8.971312 8.255878 6.075090 45 H 4.761629 5.419007 7.242097 6.629225 4.570229 46 H 5.819868 6.867584 8.431887 6.314238 3.971993 47 H 5.435430 7.015248 8.902931 7.514359 5.115267 48 H 6.733475 8.114480 9.912033 8.024169 5.638480 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933772 4.492472 0.000000 45 H 4.541882 7.159917 6.058756 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392314 47 H 4.919925 6.935397 6.024056 4.927444 4.838897 48 H 3.562828 5.198340 4.597862 4.426219 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694668900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150899457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000005 -0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2389 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2579 477. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000289 -0.000003337 -0.000002231 2 9 -0.000000311 -0.000001540 -0.000000906 3 9 0.000002522 0.000003092 0.000001533 4 8 0.000000724 0.000000730 0.000000595 5 7 -0.000001944 0.000000429 0.000000791 6 7 -0.000002490 0.000001720 0.000001941 7 7 -0.000002746 0.000002044 0.000002195 8 7 0.000000424 -0.000000998 -0.000000891 9 7 -0.000000281 0.000001649 0.000001220 10 6 -0.000002826 0.000002423 0.000002312 11 6 -0.000002563 0.000001833 0.000001885 12 6 -0.000001462 -0.000000517 -0.000000028 13 6 0.000000155 -0.000000075 -0.000000157 14 6 0.000000906 -0.000001298 -0.000001083 15 6 0.000002528 -0.000001047 -0.000001381 16 6 0.000000426 -0.000001619 -0.000001290 17 6 -0.000000549 -0.000002741 -0.000001853 18 6 -0.000000142 -0.000001651 -0.000001081 19 6 -0.000000274 0.000001132 0.000000807 20 6 -0.000000150 -0.000000922 -0.000000614 21 6 -0.000001008 -0.000001403 -0.000000703 22 6 -0.000000971 -0.000000781 -0.000000276 23 6 -0.000000224 0.000000413 0.000000359 24 6 0.000000615 0.000000918 0.000000553 25 6 0.000000668 0.000000246 0.000000023 26 6 0.000000542 0.000000363 0.000000012 27 6 0.000001462 0.000001548 0.000000657 28 6 0.000001757 0.000001971 0.000000908 29 6 0.000001485 0.000001227 0.000000493 30 6 0.000000769 0.000000033 -0.000000164 31 6 0.000000338 -0.000000418 -0.000000344 32 1 -0.000003194 0.000003117 0.000002988 33 1 -0.000002231 0.000000957 0.000001237 34 1 0.000000578 0.000000530 0.000000198 35 1 0.000000482 -0.000001965 -0.000001532 36 1 -0.000000930 -0.000003515 -0.000002219 37 1 -0.000001681 -0.000002288 -0.000001195 38 1 -0.000001696 -0.000001126 -0.000000378 39 1 0.000001227 0.000001834 0.000000969 40 1 0.000001284 0.000000643 0.000000115 41 1 0.000001684 0.000002133 0.000001049 42 1 0.000001775 0.000001579 0.000000674 43 1 0.000000449 -0.000000566 -0.000000507 44 1 -0.000001877 -0.000000991 -0.000000287 45 1 -0.000001834 -0.000000737 -0.000000038 46 1 0.000002959 -0.000000328 -0.000000972 47 1 0.000002995 -0.000001893 -0.000002080 48 1 0.000002917 -0.000000808 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000055 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 2.27D-12 DEPred=-1.34D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.02242233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 -0.00000 0.00000 -0.00000 -0.00000 1.24104 D6 -0.87300 0.00000 0.00000 -0.00000 -0.00000 -0.87300 D7 -2.97822 0.00000 0.00000 -0.00000 -0.00000 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00001 -0.00001 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01234 0.00000 0.00000 0.00001 0.00001 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00001 0.00001 -3.04850 D13 0.09834 -0.00000 0.00000 -0.00000 -0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00000 -0.00000 -1.57562 D15 2.56756 -0.00000 0.00000 -0.00000 -0.00000 2.56755 D16 0.51698 -0.00000 0.00000 -0.00000 -0.00000 0.51698 D17 1.45052 0.00000 0.00000 0.00000 0.00000 1.45053 D18 -0.68949 0.00000 0.00000 0.00000 0.00000 -0.68948 D19 -2.74006 0.00000 0.00000 0.00000 0.00000 -2.74006 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12896 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00001 -0.00001 0.00847 D25 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 0.01449 D29 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D30 0.91531 0.00000 0.00000 -0.00001 -0.00001 0.91531 D31 3.03981 -0.00000 0.00000 -0.00001 -0.00001 3.03980 D32 -1.13016 -0.00000 0.00000 -0.00001 -0.00001 -1.13017 D33 3.04078 0.00000 0.00000 -0.00001 -0.00001 3.04077 D34 -1.11791 0.00000 0.00000 -0.00001 -0.00001 -1.11792 D35 0.99531 -0.00000 0.00000 -0.00001 -0.00001 0.99530 D36 -1.14369 0.00000 0.00000 -0.00001 -0.00001 -1.14369 D37 0.98081 -0.00000 0.00000 -0.00001 -0.00001 0.98080 D38 3.09403 -0.00000 0.00000 -0.00001 -0.00001 3.09402 D39 -1.03017 -0.00000 0.00000 -0.00000 -0.00000 -1.03017 D40 1.08930 -0.00000 0.00000 -0.00000 -0.00000 1.08930 D41 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D42 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D43 -1.02861 0.00000 0.00000 0.00000 0.00000 -1.02861 D44 1.03699 -0.00000 0.00000 0.00000 0.00000 1.03699 D45 1.03958 0.00000 0.00000 0.00000 0.00000 1.03958 D46 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D47 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0.00000 0.00000 0.00000 -1.81240 D66 1.32951 -0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27502 0.00000 0.00000 0.00000 0.00000 0.27502 D68 -2.86626 0.00000 0.00000 0.00000 0.00000 -2.86626 D69 -0.01418 0.00000 0.00000 0.00000 0.00000 -0.01418 D70 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D71 3.09873 0.00000 0.00000 0.00000 0.00000 3.09873 D72 -0.02981 -0.00000 0.00000 -0.00000 -0.00000 -0.02981 D73 2.85449 -0.00000 0.00000 -0.00000 -0.00000 2.85449 D74 -0.28579 -0.00000 0.00000 -0.00000 -0.00000 -0.28580 D75 -0.30079 -0.00000 0.00000 0.00000 0.00000 -0.30079 D76 2.84211 -0.00000 0.00000 0.00000 0.00000 2.84211 D77 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D78 -0.03248 -0.00000 0.00000 -0.00000 -0.00000 -0.03248 D79 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D80 3.10781 -0.00000 0.00000 0.00000 0.00000 3.10781 D81 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13401 D82 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D83 0.00887 0.00000 0.00000 -0.00000 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0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-7.709843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974790 6.693970 2 9 0 -2.038125 10.787590 2.824720 3 9 0 2.440936 9.512462 0.035160 4 8 0 1.047966 8.396767 4.481097 5 7 0 1.087951 11.138982 5.108310 6 7 0 2.083367 10.848626 5.971072 7 7 0 2.747618 12.428217 4.491604 8 7 0 -0.526357 7.362087 6.472248 9 7 0 3.815196 4.285628 11.925234 10 6 0 3.051666 11.648958 5.561528 11 6 0 1.503449 12.072348 4.231502 12 6 0 -0.148074 10.400034 5.135557 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387574 8.313195 4.362778 15 6 0 -1.368405 7.090120 3.438879 16 6 0 -1.515885 7.867164 5.790906 17 6 0 -2.201040 7.295008 8.054202 18 6 0 -0.886085 7.039121 7.760469 19 6 0 3.019302 4.756733 11.220323 20 6 0 0.115068 6.461041 8.663560 21 6 0 -0.087287 6.431108 10.051185 22 6 0 0.859974 5.870674 10.893295 23 6 0 2.038730 5.334197 10.354923 24 6 0 2.256676 5.368015 8.970773 25 6 0 1.300304 5.927615 8.137034 26 6 0 0.048403 9.649376 2.757045 27 6 0 1.189585 9.340261 2.017444 28 6 0 1.330591 9.824672 0.724670 29 6 0 0.366465 10.621252 0.122430 30 6 0 -0.777359 10.936650 0.850036 31 6 0 -0.915590 10.450054 2.140772 32 1 0 4.011470 11.675313 6.058958 33 1 0 0.873591 12.455473 3.441224 34 1 0 0.878917 7.970452 5.343518 35 1 0 -2.246653 8.942986 4.115821 36 1 0 -2.738719 7.101018 8.971619 37 1 0 -0.983932 6.867202 10.480746 38 1 0 0.701009 5.852541 11.966628 39 1 0 3.171273 4.953749 8.558873 40 1 0 1.460934 5.950271 7.064517 41 1 0 1.965236 8.729722 2.462902 42 1 0 0.512645 10.983704 -0.889366 43 1 0 -1.563616 11.555351 0.430272 44 1 0 -0.969556 11.061135 4.855776 45 1 0 -0.295169 10.072929 6.166293 46 1 0 -0.483395 6.483233 3.642197 47 1 0 -2.259517 6.476106 3.593537 48 1 0 -1.340548 7.402893 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790772 0.000000 5 N 5.404238 3.887237 5.496634 2.813314 0.000000 6 N 5.880677 5.185552 6.094936 3.050196 1.348895 7 N 7.594312 5.326678 5.334377 4.375102 2.190194 8 N 2.554237 5.227234 7.407095 2.741120 4.327962 9 N 9.347171 12.623638 13.060714 8.942830 10.043743 10 C 7.166397 5.842777 5.956371 3.969748 2.078860 11 C 6.565025 4.021490 5.004117 3.712097 1.346330 12 C 4.052361 3.010392 5.788334 2.423203 1.440328 13 C 4.016550 2.880682 4.878260 1.402739 2.473106 14 C 2.852417 2.985209 5.901187 2.439843 3.830028 15 C 3.745344 3.807493 5.653682 2.938094 5.021352 16 C 1.737269 4.195221 7.175796 2.927355 4.236826 17 C 1.715935 6.290640 9.527333 4.953482 5.854219 18 C 2.542637 6.303954 8.767377 4.042034 5.266843 19 C 8.187103 11.508038 12.167963 7.909057 9.045436 20 C 3.981205 7.579400 9.442993 4.702162 5.955622 21 C 4.702655 8.660629 10.779954 6.014856 6.926563 22 C 6.077075 9.883165 11.561192 6.894402 7.827714 23 C 6.762003 10.152054 11.140789 6.697968 7.882034 24 C 6.290518 9.251545 9.851679 5.549010 7.041917 25 C 4.973161 7.936319 8.932667 4.418854 6.031303 26 C 5.250955 2.377753 3.626516 2.353829 2.971200 27 C 6.422947 3.628301 2.350528 2.641936 3.577594 28 C 7.600969 4.084809 1.343788 4.028589 4.582857 29 C 7.841916 3.621063 2.353818 4.940724 5.064344 30 C 6.917147 2.347579 3.612445 4.792433 4.653301 31 C 5.584533 1.357130 4.071725 3.680850 3.646242 32 H 7.950028 6.917076 6.590194 4.692640 3.120632 33 H 6.755093 3.411745 4.766462 4.193428 2.135012 34 H 4.103582 4.773860 5.744246 0.976776 3.184117 35 H 2.854103 2.261192 6.240960 3.359508 4.114246 36 H 2.453039 7.201806 10.606799 6.015208 6.773014 37 H 4.428904 8.665766 11.306520 6.516438 7.169650 38 H 6.780367 10.743931 12.600885 7.913700 8.667913 39 H 7.116240 9.698043 9.693758 5.743785 7.382663 40 H 4.909278 7.322496 7.941125 3.581891 5.557750 41 H 6.564036 4.515820 2.594784 2.241730 3.684066 42 H 8.880976 4.509914 2.595691 5.985038 6.027205 43 H 7.355698 2.558906 4.512865 5.762482 5.393348 44 H 4.124476 2.311244 6.104767 3.362980 2.074409 45 H 3.460576 3.835980 6.737298 2.730095 2.041768 46 H 4.225124 4.648973 5.544246 2.590450 5.127827 47 H 3.521544 4.385087 6.631423 3.926340 5.936539 48 H 4.645032 3.482842 4.929886 3.325333 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348822 0.000000 9 N 9.029077 11.077019 7.618973 0.000000 10 C 1.321310 1.358097 5.657643 9.762088 0.000000 11 C 2.204519 1.319944 5.597108 11.187972 2.084516 12 C 2.424593 3.593499 3.340504 9.959578 3.461156 13 C 3.273221 4.333057 2.940467 9.943084 4.231073 14 C 4.589385 5.835222 2.469041 10.024014 5.680772 15 C 5.696763 6.822402 3.159801 10.332141 6.695198 16 C 4.677199 6.377213 1.303263 8.881318 5.934400 17 C 5.943381 7.970644 2.304699 7.761209 7.263692 18 C 5.150915 7.275414 1.375945 6.857772 6.449173 19 C 8.095787 10.207896 6.473313 1.162879 8.917722 20 C 5.511315 7.742269 2.454619 5.390909 6.720171 21 C 6.393241 8.655111 3.724016 4.831616 7.565448 22 C 7.106686 9.356614 4.867431 3.508647 8.162097 23 C 7.044790 9.230718 5.076138 2.592529 7.992426 24 C 6.250227 8.375586 4.238423 3.511323 7.190633 25 C 5.433317 7.592214 2.857607 4.834383 6.514159 26 C 3.988640 4.244575 4.400542 11.270058 4.569797 27 C 4.324949 4.252576 5.167487 11.428362 4.621467 28 C 5.398137 4.793350 6.522824 12.739973 5.448423 29 C 6.099677 5.293835 7.193016 13.832573 6.152258 30 C 5.866558 5.283110 6.667066 13.710859 6.112853 31 C 4.880963 4.781070 5.333735 12.494646 5.373831 32 H 2.099694 2.149602 6.274281 9.437116 1.081367 33 H 3.231973 2.148492 6.090119 12.139928 3.144864 34 H 3.182517 4.908103 1.902350 8.094359 4.277824 35 H 5.081584 6.101704 3.318345 10.928126 6.122462 36 H 6.804437 8.862815 3.348067 7.720367 8.114249 37 H 6.752572 8.984385 4.064768 5.637615 7.959268 38 H 7.925811 10.163863 5.828668 3.486415 8.952617 39 H 6.529152 8.519967 4.881246 3.491907 7.336498 40 H 5.057364 7.087964 2.508652 5.651563 6.104461 41 H 4.100118 4.290294 4.914603 10.616405 4.393604 42 H 7.039249 6.003046 8.269764 14.831893 6.964426 43 H 6.670862 5.986906 7.427304 14.625821 6.902128 44 H 3.257206 3.977301 4.061079 10.898559 4.124785 45 H 2.509432 4.196489 2.737832 9.140753 3.748455 46 H 5.573920 6.819368 2.963684 9.587286 6.547153 47 H 6.605471 7.829787 3.475023 10.541230 7.670727 48 H 6.033845 6.809997 4.161061 11.277630 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744100 2.547243 1.563285 0.000000 15 C 5.805032 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152570 4.730153 4.783378 3.914721 4.694302 18 C 6.595215 4.327882 4.230246 3.663204 4.348722 19 C 10.230330 8.882764 8.860128 8.893531 9.232959 20 C 7.284059 5.294499 5.230216 4.917838 5.467516 21 C 8.259706 6.318186 6.466219 6.131148 6.767434 22 C 9.124381 7.394783 7.527896 7.325643 7.875345 23 C 9.120608 7.595170 7.562612 7.517964 7.907181 24 C 8.244764 6.768525 6.539469 6.571778 6.834378 25 C 7.283695 5.577563 5.289789 5.211592 5.526852 26 C 3.187785 2.501881 1.520215 2.534914 3.003670 27 C 3.530561 3.554586 2.528351 3.632796 3.691467 28 C 4.168908 4.687581 3.803897 4.786314 4.704177 29 C 4.503652 5.044317 4.345678 5.136568 5.145630 30 C 4.233935 4.364590 3.844057 4.426537 4.674103 31 C 3.585350 3.091977 2.557174 3.118693 3.630328 32 H 3.128483 4.447563 5.156848 6.582594 7.538692 33 H 1.080761 2.852962 3.508405 4.808389 5.814944 34 H 4.295600 2.645908 1.921543 2.493251 3.074588 35 H 4.885648 2.750797 2.170792 1.093454 2.159325 36 H 8.073340 5.684217 5.842370 4.953421 5.699921 37 H 8.504920 6.461471 6.755476 6.299473 7.055878 38 H 9.958017 8.250101 8.488253 8.260480 8.862087 39 H 8.496013 7.238728 6.887862 7.048133 7.168480 40 H 6.745933 5.109813 4.582084 4.582227 4.738108 41 H 3.809770 3.794616 2.720036 3.876126 3.841092 42 H 5.328238 6.089082 5.429933 6.190918 6.118174 43 H 4.911570 5.047595 4.693957 5.099723 5.387774 44 H 2.743725 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182443 2.746394 4.181839 46 H 5.960960 4.205223 2.766985 2.164610 1.092196 47 H 6.773835 4.715213 3.508134 2.174146 1.093167 48 H 5.768582 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217204 6.712439 27 C 4.871201 7.219546 6.525795 10.442681 7.322251 28 C 6.131966 8.520190 7.885139 11.776861 8.707323 29 C 6.577223 8.976023 8.528786 12.829394 9.503760 30 C 5.863392 8.196854 7.934522 12.654993 9.048682 31 C 4.511669 6.824614 6.573913 11.416458 7.715001 32 H 6.717552 7.858966 6.955247 8.688546 7.011029 33 H 5.681829 7.573858 7.147672 11.152984 7.986324 34 H 2.438421 4.158144 3.134368 7.031790 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748179 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174065 5.882001 4.631239 2.673055 3.409293 40 H 3.762714 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249190 9.674095 6.856981 42 H 7.645508 10.047784 9.609154 13.845688 10.576906 43 H 6.507027 8.756776 8.636387 13.551735 9.826342 44 H 3.372594 5.092170 4.961936 9.806321 6.069307 45 H 2.548816 3.861786 3.477726 8.049278 4.410258 46 H 2.756492 4.803651 4.175085 8.525120 5.056949 47 H 2.704896 4.535587 4.423418 9.433453 5.598572 48 H 3.435119 5.728403 5.400112 10.195726 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961580 7.862375 6.660559 27 C 8.639131 9.535587 9.288873 8.078751 7.007696 28 C 10.025494 10.920463 10.649300 9.419004 8.374432 29 C 10.786259 11.782321 11.638442 10.462436 9.334676 30 C 10.268264 11.367147 11.386866 10.303467 9.083362 31 C 8.911378 10.036434 10.117919 9.085115 7.830569 32 H 7.761402 8.185143 7.909283 7.165191 6.686169 33 H 8.994879 9.944503 9.993466 9.095103 8.052680 34 H 5.046311 5.933756 5.780068 4.672032 3.486328 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940125 4.261124 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190147 8.970356 8.591798 7.330648 6.363153 42 H 11.865147 12.848923 12.675958 11.480416 10.375951 43 H 10.999972 12.151716 12.254728 11.216859 9.963315 44 H 7.014829 8.169438 8.490478 7.730032 6.501689 45 H 5.329021 6.429452 6.741460 6.042619 4.859320 46 H 6.421428 7.399885 7.262375 6.094705 4.867634 47 H 6.813357 7.961423 8.092912 7.109046 5.797978 48 H 7.821818 8.914314 8.894378 7.769383 6.492918 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541926 5.454296 6.250329 7.045529 7.114167 33 H 3.003867 3.439702 3.809151 3.825694 3.427348 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272077 8.294959 9.591128 10.017104 9.193428 37 H 8.274162 9.081172 10.453930 11.100053 10.457230 38 H 9.982899 10.554107 11.939674 12.772531 12.313097 39 H 8.090886 8.121507 9.406845 10.543297 10.526773 40 H 5.850892 6.085936 7.431126 8.438513 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959726 4.887284 4.937916 4.012279 45 H 3.452595 4.467018 5.684715 6.104646 5.407505 46 H 3.330280 3.687994 4.792465 5.498566 5.264551 47 H 4.011964 4.752238 5.686138 6.010541 5.442430 48 H 2.666319 3.208603 3.972329 4.292072 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985641 4.160225 0.000000 34 H 4.430154 4.904155 4.871773 0.000000 35 H 2.818475 7.099683 4.746427 3.496033 0.000000 36 H 7.823063 8.658684 8.503190 5.196760 5.216680 37 H 9.077261 8.223392 9.177911 5.574807 6.812901 38 H 10.968043 8.931091 10.784759 6.955774 8.937267 39 H 9.386364 7.220451 9.367259 4.969296 8.062794 40 H 7.080902 6.347636 7.469330 2.716931 5.603335 41 H 3.370826 5.078898 4.003752 3.170888 4.529639 42 H 3.392104 7.810206 4.588071 6.932726 6.068785 43 H 2.137154 7.923262 3.976937 6.554193 4.568835 44 H 2.783447 5.160958 2.709673 3.634153 2.581678 45 H 4.090472 4.596335 3.803750 2.544769 3.047868 46 H 4.263419 7.280264 6.127761 2.638599 3.063296 47 H 4.439474 8.510895 6.752215 3.891693 2.521596 48 H 3.086877 7.768239 5.615356 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743706 10.009858 7.271407 5.399493 42 H 11.085380 12.184612 13.843443 11.519457 9.460389 43 H 9.704460 11.105260 13.066678 11.492366 9.196632 44 H 5.979350 7.016379 8.971313 8.255880 6.075093 45 H 4.761622 5.419003 7.242095 6.629228 4.570232 46 H 5.819869 6.867585 8.431888 6.314240 3.971994 47 H 5.435431 7.015249 8.902932 7.514361 5.115268 48 H 6.733476 8.114480 9.912034 8.024171 5.638481 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933765 4.492464 0.000000 45 H 4.541887 7.159916 6.058751 1.774487 0.000000 46 H 3.526080 6.463854 6.099977 4.760915 4.392313 47 H 4.919925 6.935398 6.024056 4.927447 4.838892 48 H 3.562827 5.198341 4.597864 4.426220 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695772236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152003065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000004 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3529 3318. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000230 -0.000003151 -0.000002165 2 9 -0.000000437 -0.000001517 -0.000001022 3 9 0.000002477 0.000003096 0.000001565 4 8 0.000000766 0.000000930 0.000000229 5 7 -0.000002364 0.000000930 0.000001608 6 7 -0.000002378 0.000001145 0.000001125 7 7 -0.000002741 0.000002711 0.000002857 8 7 0.000000397 -0.000000951 -0.000000824 9 7 -0.000000259 0.000001647 0.000001232 10 6 -0.000002856 0.000002549 0.000002268 11 6 -0.000002226 0.000000650 0.000001094 12 6 -0.000001434 -0.000000150 0.000000270 13 6 0.000000260 -0.000000073 -0.000000079 14 6 0.000000852 -0.000001299 -0.000001135 15 6 0.000002535 -0.000001085 -0.000001405 16 6 0.000000331 -0.000001820 -0.000001320 17 6 -0.000000576 -0.000002919 -0.000001893 18 6 -0.000000162 -0.000001543 -0.000001038 19 6 -0.000000474 0.000001225 0.000000638 20 6 -0.000000172 -0.000000902 -0.000000602 21 6 -0.000000986 -0.000001436 -0.000000607 22 6 -0.000000862 -0.000000826 -0.000000335 23 6 -0.000000152 0.000000384 0.000000403 24 6 0.000000604 0.000000902 0.000000715 25 6 0.000000743 0.000000219 0.000000016 26 6 0.000000837 0.000000307 0.000000170 27 6 0.000001431 0.000001518 0.000000734 28 6 0.000001849 0.000001929 0.000000912 29 6 0.000001488 0.000001203 0.000000486 30 6 0.000000719 0.000000065 -0.000000212 31 6 0.000000338 -0.000000305 -0.000000315 32 1 -0.000003224 0.000003157 0.000003011 33 1 -0.000002321 0.000000956 0.000001106 34 1 0.000000565 0.000000497 0.000000256 35 1 0.000000454 -0.000002004 -0.000001508 36 1 -0.000000922 -0.000003537 -0.000002258 37 1 -0.000001670 -0.000002292 -0.000001206 38 1 -0.000001708 -0.000001117 -0.000000425 39 1 0.000001191 0.000001857 0.000000963 40 1 0.000001274 0.000000653 0.000000103 41 1 0.000001689 0.000002122 0.000001080 42 1 0.000001777 0.000001582 0.000000657 43 1 0.000000430 -0.000000556 -0.000000509 44 1 -0.000001874 -0.000001048 -0.000000233 45 1 -0.000001838 -0.000000706 -0.000000059 46 1 0.000002954 -0.000000314 -0.000000966 47 1 0.000002990 -0.000001885 -0.000002079 48 1 0.000002916 -0.000000797 -0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000069 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= -2.68D-11 DEPred=-7.71D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.60064444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 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D102 0.03018 -0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.028316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974795 6.693974 2 9 0 -2.038125 10.787589 2.824717 3 9 0 2.440943 9.512458 0.035167 4 8 0 1.047966 8.396769 4.481100 5 7 0 1.087950 11.138987 5.108304 6 7 0 2.083371 10.848635 5.971061 7 7 0 2.747608 12.428232 4.491593 8 7 0 -0.526358 7.362089 6.472252 9 7 0 3.815194 4.285615 11.925230 10 6 0 3.051664 11.648974 5.561516 11 6 0 1.503442 12.072351 4.231490 12 6 0 -0.148074 10.400038 5.135559 13 6 0 -0.088706 9.166192 4.191896 14 6 0 -1.387574 8.313197 4.362781 15 6 0 -1.368406 7.090122 3.438882 16 6 0 -1.515885 7.867166 5.790910 17 6 0 -2.201040 7.295009 8.054205 18 6 0 -0.886085 7.039121 7.760472 19 6 0 3.019299 4.756722 11.220320 20 6 0 0.115067 6.461039 8.663562 21 6 0 -0.087286 6.431103 10.051187 22 6 0 0.859974 5.870667 10.893296 23 6 0 2.038728 5.334189 10.354922 24 6 0 2.256674 5.368009 8.970772 25 6 0 1.300303 5.927612 8.137035 26 6 0 0.048405 9.649376 2.757048 27 6 0 1.189589 9.340261 2.017449 28 6 0 1.330596 9.824669 0.724675 29 6 0 0.366471 10.621247 0.122431 30 6 0 -0.777355 10.936646 0.850035 31 6 0 -0.915587 10.450053 2.140771 32 1 0 4.011468 11.675336 6.058945 33 1 0 0.873581 12.455471 3.441213 34 1 0 0.878917 7.970454 5.343521 35 1 0 -2.246653 8.942989 4.115824 36 1 0 -2.738719 7.101018 8.971622 37 1 0 -0.983931 6.867198 10.480749 38 1 0 0.701009 5.852532 11.966628 39 1 0 3.171270 4.953743 8.558871 40 1 0 1.460932 5.950270 7.064517 41 1 0 1.965239 8.729723 2.462910 42 1 0 0.512652 10.983697 -0.889365 43 1 0 -1.563612 11.555345 0.430268 44 1 0 -0.969558 11.061135 4.855779 45 1 0 -0.295164 10.072934 6.166296 46 1 0 -0.483396 6.483235 3.642200 47 1 0 -2.259518 6.476108 3.593541 48 1 0 -1.340549 7.402895 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790768 0.000000 5 N 5.404239 3.887235 5.496627 2.813316 0.000000 6 N 5.880683 5.185551 6.094921 3.050196 1.348895 7 N 7.594313 5.326672 5.334371 4.375110 2.190194 8 N 2.554236 5.227237 7.407092 2.741121 4.327968 9 N 9.347171 12.623643 13.060706 8.942830 10.043757 10 C 7.166402 5.842774 5.956359 3.969753 2.078860 11 C 6.565024 4.021483 5.004107 3.712097 1.346330 12 C 4.052361 3.010396 5.788333 2.423203 1.440328 13 C 4.016550 2.880684 4.878260 1.402739 2.473104 14 C 2.852418 2.985209 5.901187 2.439844 3.830028 15 C 3.745346 3.807490 5.653682 2.938094 5.021351 16 C 1.737269 4.195224 7.175795 2.927356 4.236829 17 C 1.715935 6.290644 9.527332 4.953483 5.854226 18 C 2.542637 6.303958 8.767374 4.042035 5.266850 19 C 8.187102 11.508043 12.167956 7.909057 9.045449 20 C 3.981206 7.579405 9.442989 4.702163 5.955632 21 C 4.702656 8.660636 10.779951 6.014857 6.926575 22 C 6.077075 9.883171 11.561188 6.894403 7.827726 23 C 6.762003 10.152058 11.140783 6.697969 7.882047 24 C 6.290518 9.251548 9.851672 5.549010 7.041929 25 C 4.973161 7.936322 8.932661 4.418854 6.031313 26 C 5.250955 2.377754 3.626516 2.353827 2.971195 27 C 6.422947 3.628302 2.350528 2.641933 3.577587 28 C 7.600969 4.084810 1.343788 4.028586 4.582850 29 C 7.841918 3.621063 2.353818 4.940722 5.064338 30 C 6.917149 2.347579 3.612445 4.792432 4.653296 31 C 5.584535 1.357130 4.071725 3.680849 3.646237 32 H 7.950035 6.917073 6.590181 4.692647 3.120632 33 H 6.755089 3.411734 4.766455 4.193427 2.135012 34 H 4.103582 4.773862 5.744242 0.976776 3.184121 35 H 2.854103 2.261193 6.240962 3.359509 4.114244 36 H 2.453039 7.201811 10.606798 6.015209 6.773021 37 H 4.428905 8.665773 11.306518 6.516440 7.169661 38 H 6.780368 10.743937 12.600880 7.913701 8.667926 39 H 7.116239 9.698045 9.693750 5.743785 7.382674 40 H 4.909277 7.322497 7.941119 3.581891 5.557758 41 H 6.564035 4.515821 2.594784 2.241726 3.684060 42 H 8.880978 4.509914 2.595691 5.985036 6.027199 43 H 7.355701 2.558905 4.512865 5.762480 5.393344 44 H 4.124472 2.311250 6.104770 3.362980 2.074408 45 H 3.460579 3.835987 6.737295 2.730094 2.041769 46 H 4.225125 4.648970 5.544243 2.590451 5.127828 47 H 3.521545 4.385085 6.631423 3.926341 5.936539 48 H 4.645033 3.482837 4.929887 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383821 6.348832 0.000000 9 N 9.029096 11.077044 7.618972 0.000000 10 C 1.321310 1.358097 5.657655 9.762115 0.000000 11 C 2.204519 1.319945 5.597113 11.187988 2.084516 12 C 2.424593 3.593499 3.340506 9.959583 3.461156 13 C 3.273219 4.333059 2.940468 9.943085 4.231075 14 C 4.589387 5.835224 2.469041 10.024013 5.680775 15 C 5.696764 6.822403 3.159801 10.332137 6.695202 16 C 4.677206 6.377219 1.303263 8.881317 5.934407 17 C 5.943393 7.970653 2.304699 7.761209 7.263705 18 C 5.150928 7.275425 1.375945 6.857771 6.449188 19 C 8.095807 10.207921 6.473312 1.162879 8.917749 20 C 5.511332 7.742286 2.454619 5.390908 6.720190 21 C 6.393260 8.655129 3.724016 4.831616 7.565470 22 C 7.106705 9.356635 4.867431 3.508647 8.162121 23 C 7.044810 9.230741 5.076137 2.592529 7.992452 24 C 6.250245 8.375608 4.238422 3.511322 7.190657 25 C 5.433333 7.592233 2.857606 4.834382 6.514181 26 C 3.988632 4.244571 4.400543 11.270057 4.569792 27 C 4.324938 4.252573 5.167485 11.428358 4.621460 28 C 5.398124 4.793343 6.522822 12.739968 5.448412 29 C 6.099666 5.293825 7.193016 13.832570 6.152246 30 C 5.866550 5.283100 6.667067 13.710859 6.112843 31 C 4.880957 4.781063 5.333736 12.494647 5.373825 32 H 2.099694 2.149601 6.274295 9.437150 1.081367 33 H 3.231972 2.148492 6.090120 12.139942 3.144864 34 H 3.182521 4.908113 1.902351 8.094359 4.277833 35 H 5.081584 6.101702 3.318345 10.928126 6.122462 36 H 6.804451 8.862824 3.348067 7.720367 8.114263 37 H 6.752590 8.984402 4.064769 5.637614 7.959288 38 H 7.925831 10.163884 5.828668 3.486415 8.952641 39 H 6.529168 8.519990 4.881245 3.491906 7.336523 40 H 5.057377 7.087981 2.508651 5.651562 6.104480 41 H 4.100106 4.290294 4.914600 10.616399 4.393598 42 H 7.039237 6.003035 8.269764 14.831889 6.964413 43 H 6.670855 5.986895 7.427305 14.625822 6.902119 44 H 3.257206 3.977300 4.061078 10.898563 4.124784 45 H 2.509433 4.196489 2.737835 9.140756 3.748455 46 H 5.573922 6.819373 2.963683 9.587282 6.547158 47 H 6.605473 7.829788 3.475022 10.541225 7.670731 48 H 6.033843 6.809996 4.161061 11.277627 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152575 4.730155 4.783379 3.914721 4.694301 18 C 6.595222 4.327885 4.230246 3.663204 4.348721 19 C 10.230346 8.882769 8.860128 8.893530 9.232956 20 C 7.284069 5.294502 5.230217 4.917838 5.467514 21 C 8.259719 6.318191 6.466220 6.131149 6.767433 22 C 9.124395 7.394788 7.527898 7.325643 7.875343 23 C 9.120623 7.595174 7.562613 7.517964 7.907178 24 C 8.244777 6.768529 6.539470 6.571777 6.834375 25 C 7.283705 5.577566 5.289789 5.211592 5.526850 26 C 3.187777 2.501881 1.520215 2.534914 3.003670 27 C 3.530552 3.554585 2.528350 3.632796 3.691468 28 C 4.168897 4.687580 3.803897 4.786315 4.704176 29 C 4.503640 5.044318 4.345678 5.136569 5.145628 30 C 4.233923 4.364592 3.844057 4.426538 4.674100 31 C 3.585340 3.091979 2.557174 3.118694 3.630326 32 H 3.128483 4.447563 5.156850 6.582598 7.538697 33 H 1.080761 2.852962 3.508401 4.808382 5.814936 34 H 4.295603 2.645909 1.921543 2.493252 3.074589 35 H 4.885642 2.750797 2.170792 1.093454 2.159325 36 H 8.073347 5.684220 5.842371 4.953421 5.699920 37 H 8.504932 6.461476 6.755478 6.299474 7.055878 38 H 9.958032 8.250106 8.488254 8.260481 8.862086 39 H 8.496026 7.238731 6.887862 7.048131 7.168476 40 H 6.745942 5.109815 4.582084 4.582225 4.738106 41 H 3.809763 3.794613 2.720034 3.876126 3.841093 42 H 5.328226 6.089083 5.429933 6.190918 6.118172 43 H 4.911559 5.047598 4.693958 5.099723 5.387772 44 H 2.743725 1.090947 2.192590 2.822933 4.235047 45 H 3.313023 1.091353 2.182444 2.746398 4.181842 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768575 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228034 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451633 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452699 2.423958 25 C 4.146937 3.759792 2.481440 3.719217 1.402341 26 C 3.850661 6.217951 5.720224 10.217203 6.712439 27 C 4.871201 7.219546 6.525794 10.442677 7.322249 28 C 6.131966 8.520190 7.885138 11.776857 8.707321 29 C 6.577224 8.976024 8.528786 12.829391 9.503760 30 C 5.863393 8.196857 7.934524 12.654993 9.048684 31 C 4.511670 6.824616 6.573915 11.416459 7.715003 32 H 6.717561 7.858981 6.955265 8.688579 7.011053 33 H 5.681827 7.573860 7.147676 11.152997 7.986331 34 H 2.438422 4.158145 3.134369 7.031790 3.726187 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824677 2.748180 2.727460 4.585513 2.162159 38 H 6.863882 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596059 2.151553 41 H 4.892628 7.118908 6.249188 9.674089 6.856977 42 H 7.645508 10.047785 9.609154 13.845684 10.576905 43 H 6.507029 8.756780 8.636389 13.551737 9.826344 44 H 3.372593 5.092169 4.961936 9.806324 6.069309 45 H 2.548820 3.861792 3.477730 8.049282 4.410262 46 H 2.756492 4.803651 4.175085 8.525116 5.056947 47 H 2.704896 4.535586 4.423417 9.433449 5.598570 48 H 3.435119 5.728402 5.400112 10.195723 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007542 8.961580 7.862374 6.660558 27 C 8.639129 9.535585 9.288870 8.078747 7.007693 28 C 10.025492 10.920461 10.649296 9.418999 8.374428 29 C 10.786259 11.782321 11.638440 10.462433 9.334673 30 C 10.268267 11.367149 11.386866 10.303466 9.083361 31 C 8.911381 10.036437 10.117920 9.085115 7.830569 32 H 7.761427 8.185172 7.909314 7.165222 6.686195 33 H 8.994889 9.944514 9.993477 9.095113 8.052688 34 H 5.046312 5.933756 5.780069 4.672032 3.486329 35 H 6.797129 8.063771 8.385360 7.525354 6.151709 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146169 1.084716 41 H 8.190144 8.970352 8.591792 7.330642 6.363148 42 H 11.865147 12.848922 12.675955 11.480412 10.375948 43 H 10.999976 12.151719 12.254729 11.216859 9.963315 44 H 7.014832 8.169440 8.490481 7.730034 6.501690 45 H 5.329026 6.429457 6.741464 6.042622 4.859323 46 H 6.421427 7.399883 7.262372 6.094701 4.867631 47 H 6.813355 7.961420 8.092909 7.109043 5.797975 48 H 7.821817 8.914313 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386320 32 H 5.541922 5.454289 6.250318 7.045517 7.114157 33 H 3.003858 3.439694 3.809142 3.825683 3.427335 34 H 3.193489 3.610491 4.997586 5.877847 5.633201 35 H 2.759085 4.045832 5.007391 5.058869 4.098645 36 H 7.272078 8.294958 9.591128 10.017105 9.193431 37 H 8.274164 9.081171 10.453930 11.100055 10.457234 38 H 9.982900 10.554105 11.939672 12.772532 12.313100 39 H 8.090884 8.121502 9.406839 10.543292 10.526771 40 H 5.850890 6.085932 7.431121 8.438509 8.276090 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959727 4.887288 4.937921 4.012285 45 H 3.452595 4.467015 5.684713 6.104646 5.407508 46 H 3.330279 3.687993 4.792463 5.498563 5.264548 47 H 4.011964 4.752239 5.686138 6.010540 5.442428 48 H 2.666319 3.208605 3.972330 4.292070 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413211 0.000000 33 H 2.985628 4.160225 0.000000 34 H 4.430154 4.904167 4.871774 0.000000 35 H 2.818477 7.099684 4.746419 3.496034 0.000000 36 H 7.823066 8.658700 8.503193 5.196762 5.216680 37 H 9.077265 8.223414 9.177920 5.574809 6.812903 38 H 10.968047 8.931119 10.784771 6.955774 8.937268 39 H 9.386364 7.220483 9.367268 4.969296 8.062793 40 H 7.080901 6.347660 7.469334 2.716931 5.603333 41 H 3.370826 5.078893 4.003747 3.170883 4.529640 42 H 3.392104 7.810192 4.588060 6.932723 6.068787 43 H 2.137154 7.923252 3.976924 6.554193 4.568838 44 H 2.783452 5.160957 2.709674 3.634153 2.581676 45 H 4.090476 4.596334 3.803751 2.544768 3.047871 46 H 4.263416 7.280272 6.127755 2.638600 3.063296 47 H 4.439473 8.510902 6.752206 3.891693 2.521596 48 H 3.086874 7.768242 5.615345 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194097 8.743703 10.009853 7.271401 5.399488 42 H 11.085381 12.184614 13.843443 11.519451 9.460384 43 H 9.704465 11.105266 13.066683 11.492364 9.196630 44 H 5.979349 7.016381 8.971316 8.255882 6.075093 45 H 4.761628 5.419008 7.242100 6.629230 4.570233 46 H 5.819869 6.867584 8.431886 6.314236 3.971991 47 H 5.435430 7.015249 8.902930 7.514356 5.115264 48 H 6.733476 8.114480 9.912032 8.024168 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933770 4.492471 0.000000 45 H 4.541883 7.159917 6.058755 1.774487 0.000000 46 H 3.526080 6.463850 6.099974 4.760914 4.392315 47 H 4.919926 6.935397 6.024054 4.927445 4.838896 48 H 3.562830 5.198339 4.597860 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694628532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150859129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000357 -0.000003337 -0.000002253 2 9 -0.000000255 -0.000001534 -0.000000940 3 9 0.000002568 0.000003082 0.000001502 4 8 0.000000682 0.000000752 0.000000638 5 7 -0.000001728 0.000000571 0.000000464 6 7 -0.000002424 0.000001744 0.000002213 7 7 -0.000003021 0.000001913 0.000001896 8 7 0.000000400 -0.000001017 -0.000000786 9 7 -0.000000256 0.000001645 0.000001239 10 6 -0.000002823 0.000002279 0.000002503 11 6 -0.000002667 0.000002102 0.000001918 12 6 -0.000001504 -0.000000589 -0.000000047 13 6 0.000000145 -0.000000142 -0.000000189 14 6 0.000000898 -0.000001275 -0.000001104 15 6 0.000002537 -0.000001043 -0.000001367 16 6 0.000000473 -0.000001637 -0.000001274 17 6 -0.000000474 -0.000002753 -0.000001855 18 6 -0.000000061 -0.000001686 -0.000001115 19 6 -0.000000017 0.000000966 0.000001038 20 6 -0.000000165 -0.000000915 -0.000000623 21 6 -0.000001058 -0.000001361 -0.000000863 22 6 -0.000001222 -0.000000663 -0.000000186 23 6 -0.000000264 0.000000447 0.000000309 24 6 0.000000624 0.000000947 0.000000253 25 6 0.000000529 0.000000306 0.000000007 26 6 0.000000524 0.000000420 -0.000000042 27 6 0.000001429 0.000001553 0.000000692 28 6 0.000001746 0.000001963 0.000000934 29 6 0.000001440 0.000001256 0.000000496 30 6 0.000000745 0.000000018 -0.000000084 31 6 0.000000346 -0.000000436 -0.000000381 32 1 -0.000003129 0.000003111 0.000003016 33 1 -0.000002133 0.000000893 0.000001365 34 1 0.000000569 0.000000532 0.000000177 35 1 0.000000489 -0.000001981 -0.000001532 36 1 -0.000000938 -0.000003506 -0.000002214 37 1 -0.000001656 -0.000002306 -0.000001190 38 1 -0.000001680 -0.000001138 -0.000000303 39 1 0.000001293 0.000001804 0.000000973 40 1 0.000001295 0.000000633 0.000000163 41 1 0.000001689 0.000002128 0.000001044 42 1 0.000001781 0.000001583 0.000000663 43 1 0.000000467 -0.000000574 -0.000000504 44 1 -0.000001896 -0.000001003 -0.000000271 45 1 -0.000001806 -0.000000718 -0.000000035 46 1 0.000002953 -0.000000327 -0.000000971 47 1 0.000002995 -0.000001896 -0.000002083 48 1 0.000002914 -0.000000809 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000081 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= 1.82D-11 DEPred=-1.03D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.13807176D-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= 2.83018568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.377239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974787 6.693968 2 9 0 -2.038126 10.787590 2.824720 3 9 0 2.440936 9.512464 0.035159 4 8 0 1.047965 8.396767 4.481096 5 7 0 1.087951 11.138980 5.108312 6 7 0 2.083364 10.848625 5.971078 7 7 0 2.747623 12.428210 4.491607 8 7 0 -0.526357 7.362088 6.472248 9 7 0 3.815199 4.285633 11.925234 10 6 0 3.051666 11.648953 5.561535 11 6 0 1.503453 12.072344 4.231503 12 6 0 -0.148075 10.400034 5.135556 13 6 0 -0.088708 9.166190 4.191892 14 6 0 -1.387575 8.313194 4.362777 15 6 0 -1.368406 7.090120 3.438877 16 6 0 -1.515885 7.867163 5.790905 17 6 0 -2.201040 7.295006 8.054200 18 6 0 -0.886085 7.039120 7.760468 19 6 0 3.019304 4.756737 11.220323 20 6 0 0.115068 6.461042 8.663559 21 6 0 -0.087285 6.431111 10.051184 22 6 0 0.859976 5.870678 10.893295 23 6 0 2.038731 5.334200 10.354923 24 6 0 2.256677 5.368015 8.970772 25 6 0 1.300304 5.927614 8.137034 26 6 0 0.048402 9.649376 2.757045 27 6 0 1.189584 9.340262 2.017443 28 6 0 1.330590 9.824673 0.724670 29 6 0 0.366465 10.621254 0.122430 30 6 0 -0.777360 10.936651 0.850036 31 6 0 -0.915590 10.450054 2.140771 32 1 0 4.011468 11.675307 6.058968 33 1 0 0.873599 12.455469 3.441223 34 1 0 0.878916 7.970452 5.343518 35 1 0 -2.246654 8.942986 4.115820 36 1 0 -2.738719 7.101015 8.971618 37 1 0 -0.983929 6.867207 10.480745 38 1 0 0.701012 5.852548 11.966628 39 1 0 3.171273 4.953748 8.558872 40 1 0 1.460933 5.950268 7.064516 41 1 0 1.965235 8.729722 2.462901 42 1 0 0.512644 10.983706 -0.889366 43 1 0 -1.563617 11.555352 0.430272 44 1 0 -0.969556 11.061136 4.855773 45 1 0 -0.295173 10.072930 6.166292 46 1 0 -0.483396 6.483233 3.642195 47 1 0 -2.259518 6.476106 3.593536 48 1 0 -1.340550 7.402894 2.391824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878589 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790773 0.000000 5 N 5.404239 3.887239 5.496635 2.813313 0.000000 6 N 5.880675 5.185554 6.094942 3.050197 1.348895 7 N 7.594312 5.326682 5.334376 4.375098 2.190194 8 N 2.554237 5.227233 7.407095 2.741119 4.327959 9 N 9.347171 12.623637 13.060714 8.942829 10.043738 10 C 7.166395 5.842780 5.956375 3.969746 2.078860 11 C 6.565026 4.021494 5.004115 3.712093 1.346330 12 C 4.052363 3.010391 5.788334 2.423203 1.440328 13 C 4.016551 2.880682 4.878260 1.402739 2.473106 14 C 2.852417 2.985209 5.901187 2.439843 3.830028 15 C 3.745343 3.807493 5.653683 2.938094 5.021352 16 C 1.737269 4.195221 7.175796 2.927355 4.236825 17 C 1.715935 6.290640 9.527333 4.953482 5.854218 18 C 2.542637 6.303954 8.767377 4.042033 5.266840 19 C 8.187103 11.508037 12.167963 7.909056 9.045431 20 C 3.981205 7.579400 9.442993 4.702161 5.955619 21 C 4.702655 8.660628 10.779953 6.014854 6.926558 22 C 6.077075 9.883163 11.561191 6.894400 7.827708 23 C 6.762003 10.152053 11.140789 6.697968 7.882029 24 C 6.290518 9.251545 9.851679 5.549010 7.041914 25 C 4.973161 7.936319 8.932668 4.418854 6.031301 26 C 5.250955 2.377753 3.626516 2.353829 2.971202 27 C 6.422948 3.628301 2.350528 2.641936 3.577595 28 C 7.600969 4.084809 1.343788 4.028589 4.582858 29 C 7.841917 3.621063 2.353818 4.940725 5.064346 30 C 6.917148 2.347579 3.612445 4.792434 4.653303 31 C 5.584534 1.357130 4.071725 3.680850 3.646244 32 H 7.950025 6.917080 6.590200 4.692638 3.120632 33 H 6.755097 3.411750 4.766455 4.193424 2.135012 34 H 4.103581 4.773860 5.744247 0.976776 3.184115 35 H 2.854103 2.261191 6.240961 3.359508 4.114246 36 H 2.453039 7.201806 10.606799 6.015208 6.773013 37 H 4.428904 8.665764 11.306518 6.516436 7.169643 38 H 6.780367 10.743929 12.600883 7.913698 8.667906 39 H 7.116239 9.698043 9.693759 5.743785 7.382661 40 H 4.909277 7.322497 7.941127 3.581893 5.557750 41 H 6.564036 4.515820 2.594784 2.241731 3.684067 42 H 8.880977 4.509914 2.595691 5.985039 6.027207 43 H 7.355699 2.558906 4.512865 5.762482 5.393351 44 H 4.124480 2.311243 6.104765 3.362980 2.074409 45 H 3.460576 3.835978 6.737299 2.730096 2.041768 46 H 4.225123 4.648972 5.544246 2.590450 5.127827 47 H 3.521542 4.385087 6.631424 3.926340 5.936539 48 H 4.645031 3.482841 4.929887 3.325334 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383806 6.348817 0.000000 9 N 9.029069 11.077007 7.618973 0.000000 10 C 1.321310 1.358097 5.657638 9.762076 0.000000 11 C 2.204520 1.319944 5.597105 11.187964 2.084516 12 C 2.424593 3.593499 3.340503 9.959577 3.461156 13 C 3.273222 4.333056 2.940467 9.943083 4.231073 14 C 4.589385 5.835221 2.469042 10.024014 5.680771 15 C 5.696763 6.822400 3.159802 10.332142 6.695198 16 C 4.677196 6.377211 1.303263 8.881318 5.934397 17 C 5.943377 7.970641 2.304699 7.761209 7.263688 18 C 5.150909 7.275409 1.375945 6.857772 6.449167 19 C 8.095780 10.207885 6.473313 1.162879 8.917711 20 C 5.511309 7.742262 2.454619 5.390909 6.720163 21 C 6.393232 8.655102 3.724015 4.831616 7.565437 22 C 7.106676 9.356604 4.867431 3.508648 8.162085 23 C 7.044783 9.230708 5.076138 2.592529 7.992416 24 C 6.250223 8.375577 4.238423 3.511323 7.190625 25 C 5.433313 7.592207 2.857607 4.834383 6.514153 26 C 3.988643 4.244575 4.400542 11.270058 4.569799 27 C 4.324954 4.252575 5.167486 11.428362 4.621470 28 C 5.398143 4.793350 6.522824 12.739972 5.448427 29 C 6.099683 5.293838 7.193016 13.832572 6.152263 30 C 5.866563 5.283114 6.667066 13.710859 6.112858 31 C 4.880966 4.781073 5.333735 12.494646 5.373835 32 H 2.099694 2.149602 6.274274 9.437101 1.081367 33 H 3.231973 2.148492 6.090117 12.139921 3.144864 34 H 3.182515 4.908098 1.902349 8.094359 4.277820 35 H 5.081583 6.101705 3.318345 10.928126 6.122462 36 H 6.804432 8.862813 3.348067 7.720367 8.114245 37 H 6.752561 8.984376 4.064767 5.637615 7.959256 38 H 7.925800 10.163852 5.828667 3.486416 8.952603 39 H 6.529150 8.519959 4.881246 3.491907 7.336491 40 H 5.057363 7.087959 2.508653 5.651563 6.104457 41 H 4.100123 4.290290 4.914602 10.616404 4.393606 42 H 7.039254 6.003049 8.269764 14.831892 6.964431 43 H 6.670866 5.986911 7.427304 14.625820 6.902134 44 H 3.257205 3.977302 4.061080 10.898559 4.124786 45 H 2.509431 4.196489 2.737831 9.140753 3.748454 46 H 5.573921 6.819365 2.963685 9.587288 6.547151 47 H 6.605471 7.829785 3.475024 10.541231 7.670726 48 H 6.033847 6.809997 4.161062 11.277632 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744100 2.547243 1.563285 0.000000 15 C 5.805032 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152569 4.730153 4.783378 3.914721 4.694301 18 C 6.595213 4.327882 4.230245 3.663204 4.348722 19 C 10.230323 8.882763 8.860127 8.893531 9.232961 20 C 7.284054 5.294498 5.230216 4.917838 5.467516 21 C 8.259700 6.318184 6.466217 6.131148 6.767434 22 C 9.124374 7.394781 7.527895 7.325642 7.875346 23 C 9.120602 7.595169 7.562612 7.517965 7.907182 24 C 8.244759 6.768525 6.539469 6.571778 6.834379 25 C 7.283691 5.577563 5.289790 5.211593 5.526853 26 C 3.187785 2.501881 1.520215 2.534914 3.003670 27 C 3.530559 3.554586 2.528351 3.632796 3.691468 28 C 4.168907 4.687581 3.803897 4.786315 4.704177 29 C 4.503653 5.044317 4.345678 5.136568 5.145630 30 C 4.233937 4.364589 3.844057 4.426537 4.674103 31 C 3.585353 3.091977 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156848 6.582593 7.538691 33 H 1.080761 2.852963 3.508403 4.808389 5.814943 34 H 4.295596 2.645908 1.921543 2.493251 3.074589 35 H 4.885649 2.750797 2.170792 1.093454 2.159325 36 H 8.073340 5.684218 5.842370 4.953421 5.699920 37 H 8.504914 6.461468 6.755474 6.299472 7.055878 38 H 9.958009 8.250098 8.488251 8.260480 8.862088 39 H 8.496008 7.238729 6.887863 7.048133 7.168481 40 H 6.745931 5.109815 4.582086 4.582227 4.738109 41 H 3.809766 3.794616 2.720036 3.876126 3.841092 42 H 5.328239 6.089081 5.429933 6.190918 6.118174 43 H 4.911573 5.047595 4.693957 5.099723 5.387774 44 H 2.743726 1.090947 2.192590 2.822936 4.235049 45 H 3.313023 1.091353 2.182444 2.746393 4.181839 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773835 4.715213 3.508134 2.174146 1.093167 48 H 5.768582 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972022 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146938 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217204 6.712439 27 C 4.871202 7.219546 6.525795 10.442680 7.322251 28 C 6.131966 8.520190 7.885139 11.776861 8.707323 29 C 6.577224 8.976023 8.528786 12.829393 9.503760 30 C 5.863392 8.196855 7.934522 12.654992 9.048682 31 C 4.511669 6.824614 6.573913 11.416458 7.715001 32 H 6.717548 7.858960 6.955239 8.688531 7.011019 33 H 5.681830 7.573859 7.147671 11.152978 7.986321 34 H 2.438421 4.158144 3.134367 7.031789 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249190 9.674094 6.856981 42 H 7.645508 10.047784 9.609154 13.845687 10.576906 43 H 6.507027 8.756777 8.636387 13.551735 9.826342 44 H 3.372597 5.092173 4.961938 9.806321 6.069309 45 H 2.548815 3.861786 3.477726 8.049278 4.410258 46 H 2.756492 4.803651 4.175086 8.525122 5.056950 47 H 2.704896 4.535586 4.423418 9.433454 5.598573 48 H 3.435119 5.728402 5.400113 10.195728 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961580 7.862375 6.660560 27 C 8.639129 9.535586 9.288873 8.078751 7.007697 28 C 10.025493 10.920462 10.649300 9.419004 8.374433 29 C 10.786258 11.782320 11.638442 10.462437 9.334677 30 C 10.268263 11.367145 11.386865 10.303467 9.083362 31 C 8.911376 10.036433 10.117918 9.085115 7.830569 32 H 7.761389 8.185129 7.909270 7.165181 6.686160 33 H 8.994875 9.944498 9.993460 9.095099 8.052677 34 H 5.046310 5.933754 5.780067 4.672032 3.486329 35 H 6.797127 8.063770 8.385360 7.525355 6.151710 36 H 2.940126 4.261124 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190146 8.970355 8.591797 7.330648 6.363154 42 H 11.865146 12.848922 12.675957 11.480416 10.375951 43 H 10.999971 12.151714 12.254727 11.216859 9.963315 44 H 7.014829 8.169437 8.490479 7.730033 6.501691 45 H 5.329020 6.429451 6.741461 6.042621 4.859322 46 H 6.421430 7.399886 7.262376 6.094706 4.867635 47 H 6.813358 7.961424 8.092913 7.109047 5.797978 48 H 7.821818 8.914315 8.894379 7.769384 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541930 5.454300 6.250335 7.045535 7.114173 33 H 3.003865 3.439696 3.809145 3.825692 3.427349 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098643 36 H 7.272077 8.294959 9.591128 10.017104 9.193428 37 H 8.274160 9.081170 10.453928 11.100051 10.457228 38 H 9.982897 10.554105 11.939672 12.772530 12.313095 39 H 8.090887 8.121508 9.406846 10.543298 10.526774 40 H 5.850893 6.085938 7.431127 8.438515 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959724 4.887282 4.937914 4.012277 45 H 3.452595 4.467018 5.684715 6.104645 5.407504 46 H 3.330280 3.687994 4.792465 5.498566 5.264551 47 H 4.011964 4.752238 5.686139 6.010542 5.442430 48 H 2.666319 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413222 0.000000 33 H 2.985642 4.160225 0.000000 34 H 4.430154 4.904151 4.871768 0.000000 35 H 2.818475 7.099682 4.746429 3.496033 0.000000 36 H 7.823063 8.658678 8.503193 5.196760 5.216680 37 H 9.077259 8.223378 9.177906 5.574805 6.812900 38 H 10.968041 8.931074 10.784753 6.955772 8.937266 39 H 9.386365 7.220443 9.367254 4.969297 8.062795 40 H 7.080904 6.347631 7.469328 2.716933 5.603335 41 H 3.370826 5.078901 4.003745 3.170888 4.529639 42 H 3.392104 7.810213 4.588068 6.932726 6.068785 43 H 2.137154 7.923268 3.976940 6.554193 4.568836 44 H 2.783445 5.160958 2.709675 3.634153 2.581679 45 H 4.090472 4.596334 3.803751 2.544770 3.047866 46 H 4.263418 7.280262 6.127759 2.638600 3.063296 47 H 4.439474 8.510894 6.752215 3.891693 2.521596 48 H 3.086876 7.768240 5.615355 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743704 10.009856 7.271408 5.399495 42 H 11.085380 12.184610 13.843441 11.519458 9.460391 43 H 9.704461 11.105258 13.066676 11.492367 9.196633 44 H 5.979354 7.016378 8.971312 8.255882 6.075096 45 H 4.761622 5.418999 7.242093 6.629231 4.570235 46 H 5.819869 6.867586 8.431890 6.314241 3.971995 47 H 5.435431 7.015250 8.902934 7.514361 5.115268 48 H 6.733476 8.114480 9.912034 8.024172 5.638482 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933762 4.492462 0.000000 45 H 4.541889 7.159915 6.058750 1.774487 0.000000 46 H 3.526081 6.463854 6.099977 4.760915 4.392313 47 H 4.919925 6.935399 6.024057 4.927448 4.838891 48 H 3.562828 5.198341 4.597864 4.426219 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696692351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152923171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000009 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000284 -0.000003084 -0.000002186 2 9 -0.000000391 -0.000001543 -0.000001069 3 9 0.000002512 0.000003087 0.000001535 4 8 0.000000794 0.000000972 0.000000184 5 7 -0.000002507 0.000001089 0.000001604 6 7 -0.000002309 0.000001034 0.000001043 7 7 -0.000002880 0.000002887 0.000002876 8 7 0.000000278 -0.000000970 -0.000000705 9 7 -0.000000230 0.000001634 0.000001255 10 6 -0.000002819 0.000002509 0.000002303 11 6 -0.000002026 0.000000460 0.000001044 12 6 -0.000001503 -0.000000126 0.000000314 13 6 0.000000263 -0.000000095 -0.000000083 14 6 0.000000813 -0.000001293 -0.000001140 15 6 0.000002543 -0.000001078 -0.000001408 16 6 0.000000399 -0.000001870 -0.000001310 17 6 -0.000000485 -0.000002984 -0.000001849 18 6 -0.000000007 -0.000001529 -0.000001117 19 6 -0.000000215 0.000001063 0.000000879 20 6 -0.000000171 -0.000000913 -0.000000579 21 6 -0.000001000 -0.000001394 -0.000000856 22 6 -0.000001201 -0.000000671 -0.000000217 23 6 -0.000000190 0.000000409 0.000000319 24 6 0.000000609 0.000000943 0.000000329 25 6 0.000000541 0.000000308 0.000000067 26 6 0.000000852 0.000000341 0.000000122 27 6 0.000001402 0.000001507 0.000000792 28 6 0.000001857 0.000001910 0.000000952 29 6 0.000001449 0.000001227 0.000000464 30 6 0.000000691 0.000000046 -0.000000135 31 6 0.000000312 -0.000000269 -0.000000297 32 1 -0.000003222 0.000003171 0.000003005 33 1 -0.000002305 0.000000934 0.000001130 34 1 0.000000573 0.000000472 0.000000273 35 1 0.000000457 -0.000002020 -0.000001501 36 1 -0.000000942 -0.000003538 -0.000002257 37 1 -0.000001635 -0.000002317 -0.000001177 38 1 -0.000001670 -0.000001148 -0.000000339 39 1 0.000001260 0.000001821 0.000000997 40 1 0.000001306 0.000000638 0.000000158 41 1 0.000001695 0.000002121 0.000001082 42 1 0.000001789 0.000001582 0.000000639 43 1 0.000000439 -0.000000562 -0.000000516 44 1 -0.000001868 -0.000001052 -0.000000220 45 1 -0.000001837 -0.000000712 -0.000000052 46 1 0.000002943 -0.000000309 -0.000000970 47 1 0.000002998 -0.000001880 -0.000002083 48 1 0.000002917 -0.000000804 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000079 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= -3.73D-11 DEPred=-1.38D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.37368908D-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= 2.83018574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 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-0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-1.790985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974799 6.693976 2 9 0 -2.038125 10.787587 2.824717 3 9 0 2.440944 9.512459 0.035168 4 8 0 1.047968 8.396770 4.481100 5 7 0 1.087950 11.138990 5.108302 6 7 0 2.083374 10.848639 5.971056 7 7 0 2.747603 12.428239 4.491588 8 7 0 -0.526357 7.362088 6.472252 9 7 0 3.815190 4.285607 11.925231 10 6 0 3.051663 11.648981 5.561509 11 6 0 1.503438 12.072354 4.231487 12 6 0 -0.148073 10.400037 5.135559 13 6 0 -0.088705 9.166192 4.191896 14 6 0 -1.387573 8.313196 4.362782 15 6 0 -1.368404 7.090121 3.438883 16 6 0 -1.515884 7.867167 5.790911 17 6 0 -2.201039 7.295011 8.054206 18 6 0 -0.886084 7.039122 7.760473 19 6 0 3.019297 4.756716 11.220321 20 6 0 0.115067 6.461038 8.663562 21 6 0 -0.087287 6.431103 10.051187 22 6 0 0.859972 5.870665 10.893297 23 6 0 2.038726 5.334185 10.354923 24 6 0 2.256672 5.368005 8.970772 25 6 0 1.300302 5.927609 8.137036 26 6 0 0.048406 9.649376 2.757049 27 6 0 1.189590 9.340262 2.017450 28 6 0 1.330597 9.824669 0.724676 29 6 0 0.366471 10.621247 0.122432 30 6 0 -0.777355 10.936645 0.850035 31 6 0 -0.915587 10.450052 2.140772 32 1 0 4.011468 11.675345 6.058936 33 1 0 0.873573 12.455473 3.441212 34 1 0 0.878919 7.970454 5.343521 35 1 0 -2.246652 8.942988 4.115825 36 1 0 -2.738718 7.101022 8.971623 37 1 0 -0.983930 6.867199 10.480750 38 1 0 0.701008 5.852530 11.966629 39 1 0 3.171267 4.953737 8.558871 40 1 0 1.460931 5.950267 7.064518 41 1 0 1.965240 8.729724 2.462911 42 1 0 0.512652 10.983697 -0.889365 43 1 0 -1.563612 11.555344 0.430268 44 1 0 -0.969559 11.061134 4.855781 45 1 0 -0.295160 10.072934 6.166297 46 1 0 -0.483394 6.483235 3.642202 47 1 0 -2.259516 6.476108 3.593542 48 1 0 -1.340547 7.402895 2.391829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878589 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629171 4.240705 4.790768 0.000000 5 N 5.404238 3.887234 5.496624 2.813317 0.000000 6 N 5.880685 5.185550 6.094915 3.050196 1.348895 7 N 7.594312 5.326668 5.334369 4.375113 2.190194 8 N 2.554237 5.227237 7.407093 2.741122 4.327971 9 N 9.347171 12.623645 13.060710 8.942833 10.043765 10 C 7.166403 5.842771 5.956354 3.969756 2.078860 11 C 6.565021 4.021479 5.004106 3.712100 1.346330 12 C 4.052359 3.010396 5.788332 2.423203 1.440328 13 C 4.016549 2.880684 4.878259 1.402739 2.473104 14 C 2.852418 2.985209 5.901187 2.439844 3.830028 15 C 3.745347 3.807490 5.653682 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927356 4.236830 17 C 1.715935 6.290643 9.527332 4.953484 5.854226 18 C 2.542637 6.303958 8.767374 4.042036 5.266853 19 C 8.187103 11.508045 12.167959 7.909060 9.045457 20 C 3.981205 7.579405 9.442990 4.702164 5.955637 21 C 4.702655 8.660635 10.779951 6.014858 6.926579 22 C 6.077075 9.883171 11.561189 6.894404 7.827732 23 C 6.762003 10.152060 11.140785 6.697971 7.882053 24 C 6.290518 9.251549 9.851674 5.549013 7.041936 25 C 4.973161 7.936322 8.932663 4.418856 6.031319 26 C 5.250954 2.377754 3.626516 2.353827 2.971193 27 C 6.422947 3.628302 2.350528 2.641932 3.577585 28 C 7.600969 4.084810 1.343788 4.028585 4.582848 29 C 7.841917 3.621063 2.353818 4.940721 5.064335 30 C 6.917148 2.347579 3.612445 4.792432 4.653293 31 C 5.584533 1.357130 4.071725 3.680849 3.646235 32 H 7.950038 6.917071 6.590175 4.692649 3.120632 33 H 6.755084 3.411729 4.766457 4.193430 2.135012 34 H 4.103583 4.773862 5.744242 0.976776 3.184123 35 H 2.854103 2.261192 6.240962 3.359509 4.114244 36 H 2.453039 7.201809 10.606798 6.015210 6.773022 37 H 4.428904 8.665772 11.306518 6.516440 7.169664 38 H 6.780367 10.743938 12.600882 7.913702 8.667931 39 H 7.116239 9.698047 9.693753 5.743788 7.382682 40 H 4.909277 7.322498 7.941121 3.581894 5.557764 41 H 6.564034 4.515821 2.594784 2.241726 3.684059 42 H 8.880977 4.509914 2.595691 5.985035 6.027196 43 H 7.355699 2.558905 4.512865 5.762480 5.393341 44 H 4.124467 2.311252 6.104772 3.362981 2.074409 45 H 3.460579 3.835989 6.737294 2.730093 2.041769 46 H 4.225127 4.648970 5.544244 2.590451 5.127828 47 H 3.521548 4.385084 6.631423 3.926341 5.936539 48 H 4.645034 3.482837 4.929887 3.325334 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383826 6.348837 0.000000 9 N 9.029107 11.077060 7.618973 0.000000 10 C 1.321310 1.358097 5.657662 9.762131 0.000000 11 C 2.204519 1.319945 5.597116 11.187999 2.084516 12 C 2.424593 3.593499 3.340507 9.959586 3.461156 13 C 3.273219 4.333060 2.940469 9.943087 4.231075 14 C 4.589388 5.835224 2.469041 10.024014 5.680776 15 C 5.696764 6.822404 3.159800 10.332137 6.695203 16 C 4.677209 6.377220 1.303263 8.881318 5.934411 17 C 5.943398 7.970654 2.304699 7.761209 7.263709 18 C 5.150934 7.275430 1.375945 6.857772 6.449194 19 C 8.095818 10.207935 6.473313 1.162879 8.917764 20 C 5.511340 7.742293 2.454619 5.390909 6.720200 21 C 6.393267 8.655137 3.724016 4.831617 7.565479 22 C 7.106715 9.356645 4.867431 3.508648 8.162132 23 C 7.044820 9.230753 5.076137 2.592529 7.992465 24 C 6.250254 8.375620 4.238422 3.511323 7.190671 25 C 5.433342 7.592244 2.857606 4.834383 6.514192 26 C 3.988629 4.244569 4.400543 11.270060 4.569789 27 C 4.324933 4.252572 5.167486 11.428361 4.621456 28 C 5.398119 4.793340 6.522823 12.739971 5.448407 29 C 6.099661 5.293820 7.193016 13.832573 6.152240 30 C 5.866546 5.283094 6.667067 13.710862 6.112838 31 C 4.880954 4.781059 5.333737 12.494650 5.373821 32 H 2.099694 2.149602 6.274303 9.437169 1.081367 33 H 3.231972 2.148492 6.090122 12.139951 3.144864 34 H 3.182524 4.908118 1.902352 8.094362 4.277838 35 H 5.081585 6.101701 3.318345 10.928127 6.122462 36 H 6.804455 8.862826 3.348067 7.720367 8.114267 37 H 6.752596 8.984407 4.064768 5.637615 7.959295 38 H 7.925840 10.163894 5.828668 3.486416 8.952652 39 H 6.529178 8.520004 4.881246 3.491907 7.336537 40 H 5.057385 7.087992 2.508651 5.651563 6.104491 41 H 4.100101 4.290295 4.914601 10.616402 4.393596 42 H 7.039231 6.003029 8.269764 14.831893 6.964407 43 H 6.670852 5.986889 7.427305 14.625825 6.902113 44 H 3.257206 3.977299 4.061077 10.898565 4.124784 45 H 2.509434 4.196489 2.737836 9.140758 3.748455 46 H 5.573922 6.819375 2.963682 9.587282 6.547160 47 H 6.605474 7.829789 3.475022 10.541224 7.670733 48 H 6.033842 6.809996 4.161060 11.277627 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552396 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152575 4.730154 4.783378 3.914721 4.694302 18 C 6.595225 4.327885 4.230246 3.663204 4.348721 19 C 10.230357 8.882772 8.860131 8.893531 9.232956 20 C 7.284074 5.294503 5.230218 4.917838 5.467514 21 C 8.259724 6.318191 6.466221 6.131148 6.767432 22 C 9.124402 7.394789 7.527899 7.325643 7.875342 23 C 9.120632 7.595176 7.562615 7.517964 7.907177 24 C 8.244786 6.768531 6.539471 6.571777 6.834374 25 C 7.283712 5.577568 5.289791 5.211591 5.526849 26 C 3.187775 2.501881 1.520215 2.534914 3.003670 27 C 3.530551 3.554585 2.528350 3.632796 3.691468 28 C 4.168895 4.687580 3.803896 4.786315 4.704177 29 C 4.503637 5.044318 4.345677 5.136569 5.145628 30 C 4.233919 4.364592 3.844057 4.426538 4.674101 31 C 3.585336 3.091979 2.557174 3.118694 3.630326 32 H 3.128483 4.447563 5.156851 6.582600 7.538699 33 H 1.080761 2.852962 3.508401 4.808381 5.814935 34 H 4.295606 2.645910 1.921543 2.493252 3.074588 35 H 4.885641 2.750797 2.170792 1.093454 2.159325 36 H 8.073346 5.684218 5.842370 4.953421 5.699921 37 H 8.504935 6.461475 6.755477 6.299474 7.055877 38 H 9.958038 8.250108 8.488255 8.260481 8.862085 39 H 8.496036 7.238734 6.887864 7.048132 7.168475 40 H 6.745949 5.109817 4.582085 4.582225 4.738104 41 H 3.809764 3.794613 2.720034 3.876126 3.841093 42 H 5.328223 6.089083 5.429933 6.190918 6.118172 43 H 4.911554 5.047598 4.693958 5.099723 5.387771 44 H 2.743724 1.090947 2.192590 2.822932 4.235047 45 H 3.313023 1.091353 2.182444 2.746399 4.181843 46 H 5.960958 4.205223 2.766985 2.164609 1.092196 47 H 6.773830 4.715213 3.508134 2.174146 1.093166 48 H 5.768574 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402340 26 C 3.850661 6.217951 5.720224 10.217206 6.712440 27 C 4.871201 7.219545 6.525794 10.442680 7.322250 28 C 6.131966 8.520190 7.885138 11.776860 8.707321 29 C 6.577224 8.976024 8.528786 12.829394 9.503760 30 C 5.863393 8.196856 7.934524 12.654996 9.048684 31 C 4.511670 6.824615 6.573915 11.416462 7.715003 32 H 6.717565 7.858986 6.955273 8.688598 7.011064 33 H 5.681826 7.573858 7.147677 11.153006 7.986334 34 H 2.438423 4.158146 3.134370 7.031793 3.726188 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492740 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748179 2.727459 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673056 3.409293 40 H 3.762712 4.024654 2.679261 4.596060 2.151553 41 H 4.892628 7.118908 6.249188 9.674092 6.856978 42 H 7.645508 10.047785 9.609154 13.845687 10.576906 43 H 6.507028 8.756779 8.636389 13.551739 9.826344 44 H 3.372590 5.092165 4.961934 9.806326 6.069307 45 H 2.548821 3.861791 3.477730 8.049283 4.410262 46 H 2.756493 4.803651 4.175084 8.525116 5.056947 47 H 2.704896 4.535587 4.423417 9.433448 5.598569 48 H 3.435119 5.728403 5.400112 10.195723 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973717 9.007543 8.961582 7.862375 6.660560 27 C 8.639129 9.535586 9.288872 8.078749 7.007695 28 C 10.025493 10.920462 10.649298 9.419001 8.374430 29 C 10.786259 11.782322 11.638442 10.462435 9.334675 30 C 10.268267 11.367150 11.386868 10.303468 9.083362 31 C 8.911381 10.036438 10.117922 9.085117 7.830570 32 H 7.761439 8.185187 7.909331 7.165238 6.686209 33 H 8.994891 9.944519 9.993484 9.095120 8.052693 34 H 5.046313 5.933758 5.780070 4.672034 3.486331 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190144 8.970353 8.591794 7.330644 6.363150 42 H 11.865147 12.848924 12.675957 11.480414 10.375949 43 H 10.999976 12.151720 12.254731 11.216860 9.963316 44 H 7.014830 8.169440 8.490482 7.730035 6.501690 45 H 5.329026 6.429457 6.741465 6.042623 4.859324 46 H 6.421426 7.399882 7.262371 6.094700 4.867630 47 H 6.813354 7.961419 8.092907 7.109041 5.797973 48 H 7.821816 8.914312 8.894375 7.769380 6.492915 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541920 5.454285 6.250312 7.045510 7.114151 33 H 3.003857 3.439696 3.809143 3.825682 3.427331 34 H 3.193489 3.610490 4.997585 5.877847 5.633200 35 H 2.759084 4.045832 5.007391 5.058869 4.098644 36 H 7.272077 8.294958 9.591127 10.017104 9.193430 37 H 8.274164 9.081171 10.453930 11.100055 10.457233 38 H 9.982901 10.554106 11.939673 12.772533 12.313100 39 H 8.090886 8.121505 9.406842 10.543295 10.526774 40 H 5.850892 6.085934 7.431123 8.438511 8.276091 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887289 4.937923 4.012287 45 H 3.452595 4.467015 5.684713 6.104646 5.407508 46 H 3.330279 3.687994 4.792463 5.498563 5.264548 47 H 4.011964 4.752239 5.686138 6.010540 5.442428 48 H 2.666319 3.208605 3.972330 4.292071 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413207 0.000000 33 H 2.985624 4.160224 0.000000 34 H 4.430154 4.904172 4.871777 0.000000 35 H 2.818477 7.099685 4.746415 3.496034 0.000000 36 H 7.823065 8.658706 8.503191 5.196762 5.216680 37 H 9.077265 8.223424 9.177920 5.574809 6.812902 38 H 10.968047 8.931134 10.784775 6.955776 8.937268 39 H 9.386366 7.220500 9.367278 4.969298 8.062793 40 H 7.080903 6.347673 7.469341 2.716933 5.603333 41 H 3.370826 5.078890 4.003750 3.170883 4.529640 42 H 3.392104 7.810184 4.588059 6.932723 6.068787 43 H 2.137154 7.923246 3.976919 6.554193 4.568837 44 H 2.783453 5.160957 2.709673 3.634153 2.581675 45 H 4.090477 4.596335 3.803751 2.544768 3.047874 46 H 4.263417 7.280275 6.127756 2.638599 3.063296 47 H 4.439473 8.510904 6.752204 3.891693 2.521596 48 H 3.086874 7.768241 5.615344 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743703 10.009854 7.271404 5.399490 42 H 11.085381 12.184614 13.843444 11.519454 9.460386 43 H 9.704463 11.105265 13.066683 11.492367 9.196631 44 H 5.979345 7.016378 8.971316 8.255884 6.075094 45 H 4.761627 5.419008 7.242100 6.629231 4.570234 46 H 5.819870 6.867584 8.431885 6.314234 3.971990 47 H 5.435431 7.015248 8.902929 7.514354 5.115262 48 H 6.733476 8.114480 9.912032 8.024167 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933772 4.492473 0.000000 45 H 4.541881 7.159917 6.058757 1.774487 0.000000 46 H 3.526081 6.463850 6.099974 4.760913 4.392315 47 H 4.919926 6.935397 6.024054 4.927444 4.838897 48 H 3.562830 5.198339 4.597860 4.426218 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693333781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3149564335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000012 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2247 849. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000298 -0.000003419 -0.000002233 2 9 -0.000000290 -0.000001517 -0.000000889 3 9 0.000002534 0.000003091 0.000001524 4 8 0.000000665 0.000000697 0.000000703 5 7 -0.000001691 0.000000349 0.000000411 6 7 -0.000002462 0.000001937 0.000002289 7 7 -0.000002849 0.000001778 0.000001806 8 7 0.000000479 -0.000000989 -0.000000925 9 7 -0.000000294 0.000001661 0.000001210 10 6 -0.000002886 0.000002243 0.000002513 11 6 -0.000002773 0.000002296 0.000002103 12 6 -0.000001429 -0.000000623 -0.000000090 13 6 0.000000121 -0.000000111 -0.000000167 14 6 0.000000936 -0.000001259 -0.000001103 15 6 0.000002538 -0.000001054 -0.000001362 16 6 0.000000437 -0.000001571 -0.000001310 17 6 -0.000000587 -0.000002685 -0.000001845 18 6 -0.000000209 -0.000001686 -0.000001085 19 6 -0.000000340 0.000001172 0.000000743 20 6 -0.000000152 -0.000000929 -0.000000611 21 6 -0.000000993 -0.000001429 -0.000000630 22 6 -0.000000875 -0.000000823 -0.000000293 23 6 -0.000000237 0.000000430 0.000000369 24 6 0.000000628 0.000000900 0.000000654 25 6 0.000000724 0.000000218 0.000000028 26 6 0.000000519 0.000000374 -0.000000014 27 6 0.000001455 0.000001557 0.000000646 28 6 0.000001727 0.000001985 0.000000903 29 6 0.000001491 0.000001231 0.000000500 30 6 0.000000779 0.000000033 -0.000000164 31 6 0.000000337 -0.000000461 -0.000000361 32 1 -0.000003141 0.000003106 0.000003002 33 1 -0.000002175 0.000000935 0.000001304 34 1 0.000000563 0.000000558 0.000000151 35 1 0.000000482 -0.000001971 -0.000001539 36 1 -0.000000920 -0.000003502 -0.000002231 37 1 -0.000001684 -0.000002281 -0.000001197 38 1 -0.000001691 -0.000001118 -0.000000412 39 1 0.000001211 0.000001844 0.000000973 40 1 0.000001280 0.000000642 0.000000091 41 1 0.000001684 0.000002129 0.000001039 42 1 0.000001774 0.000001581 0.000000682 43 1 0.000000457 -0.000000563 -0.000000505 44 1 -0.000001896 -0.000000986 -0.000000291 45 1 -0.000001806 -0.000000728 -0.000000048 46 1 0.000002961 -0.000000336 -0.000000970 47 1 0.000002983 -0.000001903 -0.000002078 48 1 0.000002915 -0.000000803 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003502 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000093 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= 3.46D-11 DEPred=-1.79D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.87902226D-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= 2.83018568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25601 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 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0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.565865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974781 6.693966 2 9 0 -2.038127 10.787591 2.824720 3 9 0 2.440934 9.512466 0.035158 4 8 0 1.047963 8.396766 4.481095 5 7 0 1.087952 11.138976 5.108315 6 7 0 2.083359 10.848620 5.971088 7 7 0 2.747631 12.428198 4.491615 8 7 0 -0.526358 7.362088 6.472246 9 7 0 3.815203 4.285643 11.925234 10 6 0 3.051666 11.648943 5.561546 11 6 0 1.503460 12.072338 4.231507 12 6 0 -0.148077 10.400034 5.135555 13 6 0 -0.088709 9.166190 4.191891 14 6 0 -1.387576 8.313194 4.362775 15 6 0 -1.368408 7.090120 3.438875 16 6 0 -1.515886 7.867162 5.790904 17 6 0 -2.201041 7.295002 8.054198 18 6 0 -0.886085 7.039119 7.760467 19 6 0 3.019307 4.756745 11.220322 20 6 0 0.115069 6.461043 8.663558 21 6 0 -0.087283 6.431115 10.051183 22 6 0 0.859979 5.870685 10.893294 23 6 0 2.038734 5.334206 10.354922 24 6 0 2.256678 5.368019 8.970771 25 6 0 1.300305 5.927615 8.137032 26 6 0 0.048401 9.649376 2.757043 27 6 0 1.189583 9.340263 2.017442 28 6 0 1.330588 9.824674 0.724669 29 6 0 0.366463 10.621256 0.122429 30 6 0 -0.777361 10.936653 0.850036 31 6 0 -0.915592 10.450055 2.140771 32 1 0 4.011466 11.675293 6.058983 33 1 0 0.873611 12.455463 3.441223 34 1 0 0.878914 7.970453 5.343517 35 1 0 -2.246656 8.942986 4.115820 36 1 0 -2.738720 7.101010 8.971615 37 1 0 -0.983927 6.867211 10.480744 38 1 0 0.701016 5.852556 11.966627 39 1 0 3.171274 4.953751 8.558871 40 1 0 1.460932 5.950267 7.064515 41 1 0 1.965233 8.729722 2.462899 42 1 0 0.512643 10.983709 -0.889366 43 1 0 -1.563618 11.555355 0.430273 44 1 0 -0.969555 11.061138 4.855769 45 1 0 -0.295179 10.072929 6.166290 46 1 0 -0.483398 6.483233 3.642192 47 1 0 -2.259520 6.476106 3.593534 48 1 0 -1.340552 7.402895 2.391822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629171 4.240704 4.790773 0.000000 5 N 5.404239 3.887242 5.496637 2.813311 0.000000 6 N 5.880671 5.185557 6.094951 3.050198 1.348895 7 N 7.594313 5.326689 5.334376 4.375091 2.190193 8 N 2.554237 5.227233 7.407094 2.741118 4.327954 9 N 9.347171 12.623635 13.060712 8.942827 10.043727 10 C 7.166392 5.842785 5.956383 3.969742 2.078860 11 C 6.565030 4.021501 5.004113 3.712088 1.346330 12 C 4.052365 3.010390 5.788334 2.423203 1.440328 13 C 4.016552 2.880681 4.878261 1.402739 2.473106 14 C 2.852417 2.985208 5.901187 2.439843 3.830028 15 C 3.745342 3.807492 5.653683 2.938094 5.021351 16 C 1.737269 4.195221 7.175796 2.927354 4.236823 17 C 1.715935 6.290640 9.527333 4.953481 5.854215 18 C 2.542637 6.303954 8.767376 4.042032 5.266835 19 C 8.187103 11.508035 12.167961 7.909054 9.045421 20 C 3.981206 7.579399 9.442992 4.702160 5.955612 21 C 4.702655 8.660626 10.779952 6.014852 6.926549 22 C 6.077075 9.883161 11.561190 6.894398 7.827698 23 C 6.762003 10.152051 11.140787 6.697966 7.882019 24 C 6.290518 9.251544 9.851679 5.549009 7.041906 25 C 4.973161 7.936319 8.932668 4.418853 6.031294 26 C 5.250956 2.377753 3.626516 2.353829 2.971204 27 C 6.422948 3.628301 2.350528 2.641937 3.577597 28 C 7.600970 4.084809 1.343788 4.028590 4.582861 29 C 7.841918 3.621063 2.353818 4.940725 5.064350 30 C 6.917149 2.347579 3.612445 4.792434 4.653307 31 C 5.584535 1.357130 4.071725 3.680851 3.646247 32 H 7.950020 6.917085 6.590210 4.692635 3.120632 33 H 6.755103 3.411758 4.766447 4.193418 2.135012 34 H 4.103581 4.773859 5.744248 0.976776 3.184110 35 H 2.854104 2.261191 6.240961 3.359508 4.114246 36 H 2.453039 7.201807 10.606799 6.015208 6.773011 37 H 4.428905 8.665761 11.306516 6.516433 7.169634 38 H 6.780368 10.743926 12.600881 7.913695 8.667895 39 H 7.116239 9.698043 9.693759 5.743785 7.382654 40 H 4.909277 7.322498 7.941128 3.581893 5.557745 41 H 6.564037 4.515820 2.594784 2.241731 3.684068 42 H 8.880978 4.509914 2.595691 5.985039 6.027211 43 H 7.355700 2.558906 4.512865 5.762482 5.393355 44 H 4.124488 2.311241 6.104762 3.362980 2.074409 45 H 3.460575 3.835975 6.737300 2.730098 2.041768 46 H 4.225121 4.648971 5.544246 2.590450 5.127826 47 H 3.521539 4.385087 6.631424 3.926340 5.936538 48 H 4.645029 3.482840 4.929888 3.325335 5.218743 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383798 6.348809 0.000000 9 N 9.029053 11.076985 7.618973 0.000000 10 C 1.321310 1.358097 5.657628 9.762053 0.000000 11 C 2.204520 1.319944 5.597100 11.187949 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273223 4.333054 2.940466 9.943081 4.231073 14 C 4.589383 5.835220 2.469042 10.024014 5.680769 15 C 5.696763 6.822398 3.159803 10.332144 6.695196 16 C 4.677191 6.377208 1.303263 8.881318 5.934392 17 C 5.943369 7.970637 2.304699 7.761209 7.263680 18 C 5.150900 7.275400 1.375945 6.857772 6.449156 19 C 8.095764 10.207864 6.473313 1.162879 8.917689 20 C 5.511297 7.742249 2.454619 5.390908 6.720147 21 C 6.393216 8.655088 3.724015 4.831616 7.565419 22 C 7.106660 9.356586 4.867431 3.508647 8.162064 23 C 7.044768 9.230689 5.076138 2.592529 7.992395 24 C 6.250211 8.375560 4.238423 3.511323 7.190607 25 C 5.433303 7.592193 2.857608 4.834383 6.514137 26 C 3.988649 4.244577 4.400542 11.270056 4.569804 27 C 4.324962 4.252575 5.167486 11.428360 4.621475 28 C 5.398151 4.793353 6.522823 12.739970 5.448435 29 C 6.099691 5.293844 7.193016 13.832570 6.152272 30 C 5.866569 5.283122 6.667065 13.710856 6.112866 31 C 4.880972 4.781080 5.333734 12.494643 5.373841 32 H 2.099694 2.149602 6.274263 9.437073 1.081367 33 H 3.231973 2.148492 6.090114 12.139908 3.144864 34 H 3.182511 4.908089 1.902347 8.094357 4.277812 35 H 5.081582 6.101706 3.318344 10.928126 6.122462 36 H 6.804424 8.862809 3.348067 7.720367 8.114236 37 H 6.752545 8.984363 4.064767 5.637615 7.959239 38 H 7.925782 10.163833 5.828667 3.486415 8.952582 39 H 6.529139 8.519941 4.881247 3.491906 7.336474 40 H 5.057356 7.087947 2.508653 5.651562 6.104445 41 H 4.100130 4.290286 4.914602 10.616403 4.393608 42 H 7.039263 6.003056 8.269764 14.831890 6.964441 43 H 6.670873 5.986921 7.427303 14.625818 6.902143 44 H 3.257205 3.977303 4.061082 10.898558 4.124786 45 H 2.509430 4.196489 2.737830 9.140752 3.748454 46 H 5.573921 6.819360 2.963686 9.587291 6.547148 47 H 6.605470 7.829784 3.475025 10.541234 7.670724 48 H 6.033849 6.809996 4.161063 11.277634 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744100 2.547243 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952257 2.506222 1.501652 2.481447 17 C 7.152568 4.730154 4.783378 3.914721 4.694301 18 C 6.595208 4.327882 4.230245 3.663204 4.348723 19 C 10.230309 8.882760 8.860125 8.893531 9.232963 20 C 7.284046 5.294497 5.230215 4.917838 5.467518 21 C 8.259691 6.318181 6.466216 6.131147 6.767436 22 C 9.124362 7.394778 7.527893 7.325642 7.875347 23 C 9.120589 7.595166 7.562610 7.517965 7.907184 24 C 8.244747 6.768523 6.539469 6.571779 6.834381 25 C 7.283681 5.577563 5.289789 5.211593 5.526855 26 C 3.187787 2.501881 1.520215 2.534914 3.003670 27 C 3.530558 3.554586 2.528351 3.632796 3.691467 28 C 4.168908 4.687580 3.803897 4.786315 4.704177 29 C 4.503657 5.044316 4.345678 5.136569 5.145630 30 C 4.233943 4.364589 3.844057 4.426538 4.674103 31 C 3.585358 3.091976 2.557174 3.118693 3.630328 32 H 3.128483 4.447562 5.156848 6.582590 7.538689 33 H 1.080761 2.852963 3.508401 4.808390 5.814943 34 H 4.295589 2.645907 1.921543 2.493251 3.074590 35 H 4.885652 2.750796 2.170792 1.093455 2.159325 36 H 8.073340 5.684219 5.842370 4.953421 5.699920 37 H 8.504905 6.461465 6.755472 6.299472 7.055879 38 H 9.957996 8.250095 8.488249 8.260480 8.862090 39 H 8.495996 7.238728 6.887863 7.048134 7.168483 40 H 6.745924 5.109816 4.582086 4.582229 4.738111 41 H 3.809762 3.794616 2.720036 3.876127 3.841092 42 H 5.328243 6.089081 5.429933 6.190918 6.118174 43 H 4.911581 5.047594 4.693957 5.099723 5.387774 44 H 2.743727 1.090947 2.192590 2.822938 4.235051 45 H 3.313023 1.091353 2.182444 2.746391 4.181838 46 H 5.960955 4.205223 2.766984 2.164610 1.092196 47 H 6.773835 4.715213 3.508133 2.174146 1.093167 48 H 5.768583 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146938 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217202 6.712438 27 C 4.871201 7.219547 6.525795 10.442678 7.322250 28 C 6.131966 8.520191 7.885139 11.776859 8.707322 29 C 6.577224 8.976024 8.528786 12.829391 9.503759 30 C 5.863392 8.196855 7.934522 12.654990 9.048681 31 C 4.511669 6.824614 6.573913 11.416456 7.715000 32 H 6.717541 7.858949 6.955226 8.688504 7.011001 33 H 5.681831 7.573862 7.147669 11.152966 7.986315 34 H 2.438420 4.158143 3.134366 7.031788 3.726184 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596059 2.151553 41 H 4.892629 7.118911 6.249190 9.674093 6.856980 42 H 7.645508 10.047785 9.609154 13.845685 10.576905 43 H 6.507027 8.756777 8.636387 13.551733 9.826341 44 H 3.372600 5.092178 4.961942 9.806320 6.069311 45 H 2.548814 3.861786 3.477725 8.049278 4.410257 46 H 2.756492 4.803651 4.175087 8.525125 5.056952 47 H 2.704896 4.535586 4.423419 9.433458 5.598575 48 H 3.435119 5.728402 5.400113 10.195730 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007538 8.961578 7.862374 6.660559 27 C 8.639128 9.535584 9.288871 8.078750 7.007697 28 C 10.025491 10.920460 10.649298 9.419004 8.374433 29 C 10.786256 11.782318 11.638440 10.462436 9.334676 30 C 10.268261 11.367143 11.386863 10.303466 9.083362 31 C 8.911375 10.036431 10.117916 9.085114 7.830569 32 H 7.761367 8.185103 7.909245 7.165159 6.686142 33 H 8.994869 9.944489 9.993450 9.095089 8.052670 34 H 5.046308 5.933752 5.780066 4.672031 3.486328 35 H 6.797126 8.063769 8.385360 7.525355 6.151711 36 H 2.940127 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190145 8.970354 8.591796 7.330647 6.363153 42 H 11.865144 12.848920 12.675956 11.480416 10.375951 43 H 10.999969 12.151712 12.254725 11.216858 9.963315 44 H 7.014830 8.169437 8.490479 7.730034 6.501693 45 H 5.329018 6.429449 6.741460 6.042622 4.859323 46 H 6.421432 7.399889 7.262379 6.094709 4.867637 47 H 6.813360 7.961427 8.092916 7.109050 5.797980 48 H 7.821819 8.914317 8.894381 7.769387 6.492921 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541934 5.454306 6.250345 7.045546 7.114183 33 H 3.003864 3.439690 3.809140 3.825691 3.427353 34 H 3.193491 3.610495 4.997590 5.877850 5.633202 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272078 8.294959 9.591128 10.017104 9.193429 37 H 8.274158 9.081169 10.453926 11.100049 10.457225 38 H 9.982895 10.554103 11.939670 12.772527 12.313092 39 H 8.090886 8.121508 9.406846 10.543298 10.526774 40 H 5.850894 6.085938 7.431128 8.438515 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726528 3.959721 4.887279 4.937910 4.012273 45 H 3.452594 4.467020 5.684716 6.104645 5.407502 46 H 3.330279 3.687994 4.792465 5.498566 5.264551 47 H 4.011964 4.752238 5.686139 6.010542 5.442430 48 H 2.666319 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413229 0.000000 33 H 2.985647 4.160225 0.000000 34 H 4.430154 4.904143 4.871762 0.000000 35 H 2.818475 7.099681 4.746434 3.496033 0.000000 36 H 7.823064 8.658667 8.503196 5.196759 5.216680 37 H 9.077257 8.223356 9.177901 5.574803 6.812899 38 H 10.968039 8.931047 10.784743 6.955769 8.937265 39 H 9.386365 7.220422 9.367244 4.969296 8.062795 40 H 7.080905 6.347617 7.469321 2.716933 5.603336 41 H 3.370826 5.078905 4.003736 3.170889 4.529640 42 H 3.392104 7.810225 4.588067 6.932727 6.068786 43 H 2.137154 7.923278 3.976947 6.554194 4.568836 44 H 2.783442 5.160958 2.709677 3.634153 2.581681 45 H 4.090470 4.596333 3.803752 2.544771 3.047862 46 H 4.263418 7.280259 6.127756 2.638602 3.063296 47 H 4.439474 8.510891 6.752216 3.891694 2.521596 48 H 3.086876 7.768241 5.615355 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326248 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743703 10.009854 7.271408 5.399496 42 H 11.085380 12.184609 13.843438 11.519458 9.460392 43 H 9.704462 11.105256 13.066673 11.492366 9.196634 44 H 5.979360 7.016379 8.971312 8.255883 6.075099 45 H 4.761622 5.418996 7.242090 6.629233 4.570238 46 H 5.819869 6.867587 8.431892 6.314244 3.971997 47 H 5.435430 7.015252 8.902937 7.514364 5.115269 48 H 6.733475 8.114481 9.912036 8.024175 5.638484 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446831 5.933758 4.492458 0.000000 45 H 4.541891 7.159915 6.058747 1.774487 0.000000 46 H 3.526080 6.463854 6.099977 4.760917 4.392313 47 H 4.919925 6.935399 6.024057 4.927450 4.838889 48 H 3.562828 5.198342 4.597864 4.426220 4.740095 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3698730704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3154961529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000018 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2837 2427. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000209 -0.000003063 -0.000002134 2 9 -0.000000542 -0.000001493 -0.000001030 3 9 0.000002457 0.000003099 0.000001573 4 8 0.000000775 0.000001053 0.000000069 5 7 -0.000002616 0.000001393 0.000001621 6 7 -0.000002170 0.000000810 0.000000975 7 7 -0.000003167 0.000003055 0.000002918 8 7 0.000000418 -0.000001004 -0.000000701 9 7 -0.000000279 0.000001663 0.000001216 10 6 -0.000002814 0.000002468 0.000002364 11 6 -0.000001835 0.000000235 0.000000825 12 6 -0.000001562 -0.000000090 0.000000352 13 6 0.000000380 -0.000000076 -0.000000087 14 6 0.000000847 -0.000001314 -0.000001160 15 6 0.000002536 -0.000001068 -0.000001420 16 6 0.000000181 -0.000001868 -0.000001333 17 6 -0.000000508 -0.000002994 -0.000001909 18 6 -0.000000130 -0.000001498 -0.000001030 19 6 -0.000000215 0.000001058 0.000000867 20 6 -0.000000186 -0.000000879 -0.000000610 21 6 -0.000000998 -0.000001400 -0.000000711 22 6 -0.000001067 -0.000000734 -0.000000292 23 6 -0.000000224 0.000000427 0.000000363 24 6 0.000000606 0.000000934 0.000000494 25 6 0.000000629 0.000000264 -0.000000010 26 6 0.000000865 0.000000326 0.000000206 27 6 0.000001363 0.000001520 0.000000798 28 6 0.000001863 0.000001939 0.000000869 29 6 0.000001468 0.000001193 0.000000506 30 6 0.000000707 0.000000059 -0.000000173 31 6 0.000000523 -0.000000323 -0.000000411 32 1 -0.000003194 0.000003180 0.000003024 33 1 -0.000002258 0.000000882 0.000001198 34 1 0.000000577 0.000000448 0.000000308 35 1 0.000000444 -0.000002039 -0.000001486 36 1 -0.000000932 -0.000003547 -0.000002260 37 1 -0.000001665 -0.000002306 -0.000001202 38 1 -0.000001697 -0.000001133 -0.000000367 39 1 0.000001258 0.000001825 0.000000958 40 1 0.000001291 0.000000648 0.000000121 41 1 0.000001705 0.000002107 0.000001102 42 1 0.000001780 0.000001575 0.000000666 43 1 0.000000430 -0.000000560 -0.000000510 44 1 -0.000001863 -0.000001066 -0.000000179 45 1 -0.000001835 -0.000000700 -0.000000027 46 1 0.000002957 -0.000000310 -0.000000963 47 1 0.000002987 -0.000001888 -0.000002081 48 1 0.000002918 -0.000000804 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000654 RMS 0.000000103 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= 5.46D-12 DEPred=-2.57D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.49032379D-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= 2.83018573D-03 Quartic linear search produced a step of -0.55583. Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 -0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 0.00000 1.84584 R7 2.54904 -0.00000 -0.00000 0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 0.00000 2.54419 R9 2.72183 -0.00000 -0.00000 0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 -0.00000 0.00000 2.49691 R11 2.56643 -0.00000 -0.00000 0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 -0.00000 0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 -0.00000 0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 0.00000 2.04234 R18 2.93754 -0.00000 -0.00000 0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 -0.00000 0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 0.00000 -0.00000 2.87279 R23 2.89681 0.00000 -0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 0.00000 2.83771 R25 2.06633 -0.00000 -0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 0.00000 -0.00000 2.06395 R27 2.06579 0.00000 -0.00000 0.00000 -0.00000 2.06579 R28 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 -0.00000 0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 -0.00000 0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 0.00000 2.70165 R33 2.65057 -0.00000 -0.00000 0.00000 -0.00000 2.65057 R34 2.65004 0.00000 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1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 -0.00000 0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 0.00000 2.10684 A5 2.25601 -0.00000 -0.00000 0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 0.00000 1.78458 A7 1.78398 -0.00000 -0.00000 0.00000 -0.00000 1.78398 A8 1.96268 0.00000 -0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 -0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 -0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A13 2.14375 -0.00000 -0.00000 0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 -0.00000 0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 -0.00000 0.00000 -0.00000 1.94224 A16 1.90757 0.00000 -0.00000 0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 -0.00000 0.00000 1.86220 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 0.00000 1.91834 A20 1.89901 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.526453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974793 6.693972 2 9 0 -2.038125 10.787589 2.824719 3 9 0 2.440940 9.512462 0.035164 4 8 0 1.047966 8.396768 4.481098 5 7 0 1.087950 11.138985 5.108306 6 7 0 2.083369 10.848632 5.971066 7 7 0 2.747612 12.428225 4.491596 8 7 0 -0.526357 7.362087 6.472250 9 7 0 3.815195 4.285621 11.925233 10 6 0 3.051664 11.648968 5.561521 11 6 0 1.503444 12.072350 4.231495 12 6 0 -0.148074 10.400035 5.135558 13 6 0 -0.088706 9.166191 4.191894 14 6 0 -1.387573 8.313195 4.362779 15 6 0 -1.368405 7.090120 3.438880 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201040 7.295009 8.054203 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019300 4.756727 11.220322 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087285 6.431108 10.051186 22 6 0 0.859975 5.870673 10.893296 23 6 0 2.038729 5.334193 10.354923 24 6 0 2.256673 5.368008 8.970772 25 6 0 1.300302 5.927610 8.137034 26 6 0 0.048404 9.649376 2.757047 27 6 0 1.189587 9.340262 2.017447 28 6 0 1.330594 9.824672 0.724673 29 6 0 0.366469 10.621251 0.122431 30 6 0 -0.777356 10.936649 0.850036 31 6 0 -0.915588 10.450053 2.140772 32 1 0 4.011468 11.675327 6.058950 33 1 0 0.873584 12.455471 3.441217 34 1 0 0.878917 7.970452 5.343519 35 1 0 -2.246653 8.942987 4.115822 36 1 0 -2.738719 7.101019 8.971621 37 1 0 -0.983929 6.867206 10.480748 38 1 0 0.701012 5.852542 11.966629 39 1 0 3.171268 4.953740 8.558872 40 1 0 1.460930 5.950264 7.064517 41 1 0 1.965238 8.729723 2.462906 42 1 0 0.512649 10.983703 -0.889364 43 1 0 -1.563614 11.555349 0.430271 44 1 0 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6.290641 9.527333 4.953483 5.854222 18 C 2.542637 6.303956 8.767376 4.042034 5.266847 19 C 8.187103 11.508040 12.167961 7.909057 9.045444 20 C 3.981205 7.579402 9.442992 4.702163 5.955628 21 C 4.702655 8.660631 10.779952 6.014856 6.926568 22 C 6.077075 9.883166 11.561190 6.894401 7.827719 23 C 6.762003 10.152056 11.140787 6.697969 7.882041 24 C 6.290518 9.251547 9.851677 5.549011 7.041926 25 C 4.973161 7.936321 8.932666 4.418855 6.031312 26 C 5.250955 2.377754 3.626516 2.353828 2.971197 27 C 6.422947 3.628301 2.350528 2.641935 3.577590 28 C 7.600969 4.084809 1.343788 4.028588 4.582852 29 C 7.841917 3.621063 2.353818 4.940723 5.064339 30 C 6.917148 2.347579 3.612445 4.792433 4.653297 31 C 5.584533 1.357130 4.071725 3.680850 3.646238 32 H 7.950032 6.917074 6.590185 4.692644 3.120632 33 H 6.755089 3.411737 4.766456 4.193428 2.135012 34 H 4.103582 4.773861 5.744245 0.976776 3.184120 35 H 2.854103 2.261192 6.240961 3.359508 4.114245 36 H 2.453039 7.201807 10.606799 6.015209 6.773017 37 H 4.428905 8.665767 11.306517 6.516437 7.169652 38 H 6.780368 10.743932 12.600882 7.913699 8.667917 39 H 7.116239 9.698045 9.693757 5.743787 7.382674 40 H 4.909277 7.322498 7.941125 3.581895 5.557760 41 H 6.564035 4.515820 2.594784 2.241728 3.684063 42 H 8.880977 4.509914 2.595691 5.985037 6.027200 43 H 7.355699 2.558905 4.512865 5.762481 5.393344 44 H 4.124472 2.311247 6.104769 3.362980 2.074409 45 H 3.460577 3.835984 6.737296 2.730094 2.041768 46 H 4.225125 4.648972 5.544246 2.590450 5.127828 47 H 3.521546 4.385086 6.631424 3.926340 5.936539 48 H 4.645033 3.482840 4.929887 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383817 6.348828 0.000000 9 N 9.029088 11.077034 7.618972 0.000000 10 C 1.321310 1.358097 5.657651 9.762105 0.000000 11 C 2.204519 1.319944 5.597111 11.187982 2.084516 12 C 2.424593 3.593499 3.340505 9.959580 3.461156 13 C 3.273221 4.333058 2.940468 9.943085 4.231074 14 C 4.589387 5.835223 2.469041 10.024014 5.680774 15 C 5.696764 6.822402 3.159801 10.332139 6.695200 16 C 4.677203 6.377216 1.303263 8.881318 5.934404 17 C 5.943388 7.970648 2.304699 7.761209 7.263699 18 C 5.150923 7.275420 1.375945 6.857772 6.449181 19 C 8.095799 10.207911 6.473313 1.162879 8.917739 20 C 5.511325 7.742279 2.454619 5.390909 6.720182 21 C 6.393249 8.655119 3.724015 4.831616 7.565458 22 C 7.106695 9.356624 4.867431 3.508648 8.162108 23 C 7.044802 9.230732 5.076137 2.592529 7.992442 24 C 6.250241 8.375601 4.238422 3.511323 7.190651 25 C 5.433330 7.592228 2.857607 4.834383 6.514175 26 C 3.988636 4.244571 4.400543 11.270058 4.569793 27 C 4.324943 4.252573 5.167486 11.428361 4.621462 28 C 5.398130 4.793343 6.522824 12.739971 5.448416 29 C 6.099670 5.293826 7.193016 13.832572 6.152249 30 C 5.866553 5.283101 6.667067 13.710860 6.112846 31 C 4.880959 4.781064 5.333736 12.494647 5.373826 32 H 2.099694 2.149602 6.274290 9.437137 1.081367 33 H 3.231972 2.148492 6.090120 12.139936 3.144864 34 H 3.182521 4.908109 1.902351 8.094360 4.277830 35 H 5.081585 6.101702 3.318345 10.928126 6.122462 36 H 6.804444 8.862819 3.348067 7.720367 8.114256 37 H 6.752577 8.984390 4.064768 5.637615 7.959275 38 H 7.925818 10.163872 5.828667 3.486415 8.952627 39 H 6.529167 8.519985 4.881246 3.491906 7.336518 40 H 5.057378 7.087979 2.508652 5.651563 6.104478 41 H 4.100112 4.290293 4.914602 10.616403 4.393601 42 H 7.039241 6.003036 8.269764 14.831892 6.964416 43 H 6.670857 5.986897 7.427305 14.625822 6.902121 44 H 3.257206 3.977301 4.061078 10.898560 4.124785 45 H 2.509432 4.196489 2.737834 9.140754 3.748454 46 H 5.573922 6.819370 2.963683 9.587284 6.547156 47 H 6.605473 7.829787 3.475023 10.541227 7.670730 48 H 6.033844 6.809996 4.161061 11.277629 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952257 2.506222 1.501652 2.481448 17 C 7.152572 4.730153 4.783378 3.914721 4.694302 18 C 6.595219 4.327883 4.230246 3.663204 4.348722 19 C 10.230340 8.882766 8.860128 8.893531 9.232958 20 C 7.284065 5.294500 5.230217 4.917838 5.467515 21 C 8.259711 6.318186 6.466218 6.131148 6.767433 22 C 9.124387 7.394784 7.527896 7.325642 7.875344 23 C 9.120617 7.595172 7.562613 7.517964 7.907179 24 C 8.244774 6.768528 6.539470 6.571778 6.834376 25 C 7.283704 5.577566 5.289790 5.211592 5.526851 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632796 3.691468 28 C 4.168900 4.687580 3.803897 4.786315 4.704177 29 C 4.503643 5.044317 4.345678 5.136569 5.145630 30 C 4.233926 4.364590 3.844057 4.426538 4.674102 31 C 3.585343 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447563 5.156849 6.582597 7.538695 33 H 1.080761 2.852962 3.508402 4.808385 5.814939 34 H 4.295602 2.645909 1.921543 2.493252 3.074588 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073343 5.684217 5.842370 4.953421 5.699921 37 H 8.504923 6.461470 6.755475 6.299473 7.055878 38 H 9.958022 8.250101 8.488252 8.260480 8.862087 39 H 8.496025 7.238732 6.887864 7.048132 7.168477 40 H 6.745943 5.109818 4.582087 4.582227 4.738106 41 H 3.809766 3.794614 2.720035 3.876126 3.841093 42 H 5.328229 6.089082 5.429933 6.190918 6.118174 43 H 4.911561 5.047596 4.693958 5.099723 5.387774 44 H 2.743725 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217204 6.712439 27 C 4.871201 7.219546 6.525795 10.442679 7.322250 28 C 6.131966 8.520190 7.885138 11.776860 8.707322 29 C 6.577224 8.976023 8.528786 12.829393 9.503760 30 C 5.863392 8.196855 7.934523 12.654993 9.048683 31 C 4.511669 6.824614 6.573914 11.416459 7.715002 32 H 6.717557 7.858974 6.955258 8.688566 7.011043 33 H 5.681827 7.573858 7.147674 11.152992 7.986328 34 H 2.438422 4.158145 3.134369 7.031790 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892628 7.118910 6.249189 9.674093 6.856980 42 H 7.645508 10.047785 9.609154 13.845686 10.576906 43 H 6.507028 8.756778 8.636388 13.551736 9.826343 44 H 3.372592 5.092167 4.961935 9.806322 6.069307 45 H 2.548819 3.861788 3.477727 8.049279 4.410259 46 H 2.756492 4.803652 4.175085 8.525118 5.056948 47 H 2.704896 4.535587 4.423418 9.433451 5.598571 48 H 3.435119 5.728403 5.400112 10.195725 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961580 7.862375 6.660560 27 C 8.639129 9.535586 9.288872 8.078751 7.007696 28 C 10.025492 10.920461 10.649299 9.419003 8.374432 29 C 10.786258 11.782320 11.638442 10.462436 9.334676 30 C 10.268264 11.367147 11.386866 10.303468 9.083363 31 C 8.911378 10.036435 10.117919 9.085116 7.830570 32 H 7.761415 8.185158 7.909302 7.165213 6.686188 33 H 8.994882 9.944507 9.993472 9.095111 8.052687 34 H 5.046311 5.933755 5.780068 4.672033 3.486330 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190145 8.970354 8.591796 7.330647 6.363152 42 H 11.865146 12.848922 12.675957 11.480416 10.375951 43 H 10.999972 12.151716 12.254728 11.216860 9.963316 44 H 7.014827 8.169436 8.490479 7.730034 6.501690 45 H 5.329021 6.429452 6.741462 6.042621 4.859323 46 H 6.421428 7.399884 7.262373 6.094702 4.867632 47 H 6.813357 7.961422 8.092910 7.109043 5.797975 48 H 7.821817 8.914314 8.894377 7.769382 6.492917 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250322 7.045520 7.114160 33 H 3.003861 3.439696 3.809143 3.825685 3.427338 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272077 8.294958 9.591128 10.017104 9.193428 37 H 8.274161 9.081170 10.453928 11.100052 10.457229 38 H 9.982898 10.554105 11.939671 12.772530 12.313096 39 H 8.090887 8.121507 9.406845 10.543297 10.526775 40 H 5.850894 6.085937 7.431126 8.438514 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887286 4.937919 4.012282 45 H 3.452595 4.467016 5.684714 6.104646 5.407506 46 H 3.330280 3.687994 4.792465 5.498565 5.264551 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208604 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904163 4.871773 0.000000 35 H 2.818476 7.099684 4.746422 3.496034 0.000000 36 H 7.823064 8.658693 8.503190 5.196761 5.216680 37 H 9.077261 8.223400 9.177911 5.574806 6.812901 38 H 10.968043 8.931104 10.784762 6.955773 8.937267 39 H 9.386366 7.220476 9.367268 4.969298 8.062794 40 H 7.080904 6.347657 7.469337 2.716934 5.603335 41 H 3.370826 5.078895 4.003748 3.170886 4.529640 42 H 3.392104 7.810196 4.588062 6.932725 6.068786 43 H 2.137154 7.923254 3.976927 6.554193 4.568837 44 H 2.783450 5.160957 2.709674 3.634153 2.581676 45 H 4.090474 4.596334 3.803751 2.544768 3.047871 46 H 4.263418 7.280269 6.127757 2.638599 3.063296 47 H 4.439474 8.510899 6.752209 3.891692 2.521596 48 H 3.086876 7.768240 5.615349 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743703 10.009854 7.271407 5.399494 42 H 11.085380 12.184611 13.843441 11.519457 9.460390 43 H 9.704462 11.105260 13.066678 11.492367 9.196633 44 H 5.979347 7.016375 8.971311 8.255883 6.075096 45 H 4.761624 5.419001 7.242094 6.629231 4.570236 46 H 5.819870 6.867585 8.431888 6.314237 3.971991 47 H 5.435432 7.015250 8.902932 7.514357 5.115264 48 H 6.733476 8.114480 9.912033 8.024169 5.638479 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933768 4.492468 0.000000 45 H 4.541885 7.159916 6.058753 1.774487 0.000000 46 H 3.526081 6.463853 6.099976 4.760914 4.392314 47 H 4.919925 6.935398 6.024056 4.927446 4.838894 48 H 3.562828 5.198341 4.597863 4.426219 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695372467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151603125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= -0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000011 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 850 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000195 -0.000003286 -0.000002227 2 9 -0.000000474 -0.000001486 -0.000000908 3 9 0.000002504 0.000003087 0.000001546 4 8 0.000000721 0.000000861 0.000000393 5 7 -0.000002229 0.000001019 0.000000703 6 7 -0.000002191 0.000001313 0.000001937 7 7 -0.000003281 0.000002302 0.000002195 8 7 0.000000445 -0.000000954 -0.000000900 9 7 -0.000000276 0.000001659 0.000001222 10 6 -0.000002795 0.000002371 0.000002435 11 6 -0.000002121 0.000001462 0.000001519 12 6 -0.000001607 -0.000000523 0.000000104 13 6 0.000000225 -0.000000073 -0.000000150 14 6 0.000000906 -0.000001260 -0.000001080 15 6 0.000002546 -0.000001065 -0.000001394 16 6 0.000000265 -0.000001664 -0.000001369 17 6 -0.000000533 -0.000002824 -0.000001897 18 6 -0.000000203 -0.000001635 -0.000000921 19 6 -0.000000231 0.000001090 0.000000840 20 6 -0.000000169 -0.000000899 -0.000000643 21 6 -0.000000994 -0.000001424 -0.000000658 22 6 -0.000000991 -0.000000774 -0.000000285 23 6 -0.000000268 0.000000448 0.000000355 24 6 0.000000618 0.000000929 0.000000538 25 6 0.000000688 0.000000239 0.000000015 26 6 0.000000627 0.000000373 0.000000112 27 6 0.000001362 0.000001550 0.000000751 28 6 0.000001778 0.000001985 0.000000861 29 6 0.000001454 0.000001213 0.000000528 30 6 0.000000737 0.000000035 -0.000000137 31 6 0.000000607 -0.000000449 -0.000000472 32 1 -0.000003158 0.000003130 0.000003028 33 1 -0.000002162 0.000000859 0.000001351 34 1 0.000000582 0.000000512 0.000000232 35 1 0.000000472 -0.000002017 -0.000001508 36 1 -0.000000926 -0.000003532 -0.000002230 37 1 -0.000001688 -0.000002298 -0.000001201 38 1 -0.000001700 -0.000001133 -0.000000384 39 1 0.000001251 0.000001840 0.000000962 40 1 0.000001289 0.000000653 0.000000097 41 1 0.000001706 0.000002111 0.000001067 42 1 0.000001778 0.000001574 0.000000681 43 1 0.000000454 -0.000000569 -0.000000500 44 1 -0.000001845 -0.000001004 -0.000000239 45 1 -0.000001823 -0.000000718 -0.000000027 46 1 0.000002946 -0.000000321 -0.000000973 47 1 0.000002986 -0.000001896 -0.000002080 48 1 0.000002916 -0.000000809 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000045 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -2.14D-11 DEPred=-2.53D-11 R= 8.46D-01 Trust test= 8.46D-01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.50586667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.288685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974783 6.693969 2 9 0 -2.038123 10.787593 2.824722 3 9 0 2.440935 9.512459 0.035161 4 8 0 1.047965 8.396765 4.481097 5 7 0 1.087955 11.138982 5.108306 6 7 0 2.083372 10.848627 5.971067 7 7 0 2.747620 12.428215 4.491594 8 7 0 -0.526358 7.362091 6.472251 9 7 0 3.815198 4.285632 11.925236 10 6 0 3.051670 11.648959 5.561520 11 6 0 1.503452 12.072344 4.231493 12 6 0 -0.148071 10.400035 5.135558 13 6 0 -0.088707 9.166190 4.191894 14 6 0 -1.387575 8.313197 4.362780 15 6 0 -1.368410 7.090123 3.438879 16 6 0 -1.515886 7.867165 5.790908 17 6 0 -2.201044 7.294999 8.054200 18 6 0 -0.886087 7.039119 7.760471 19 6 0 3.019303 4.756736 11.220324 20 6 0 0.115066 6.461040 8.663561 21 6 0 -0.087292 6.431098 10.051185 22 6 0 0.859970 5.870666 10.893296 23 6 0 2.038730 5.334199 10.354925 24 6 0 2.256681 5.368025 8.970775 25 6 0 1.300308 5.927623 8.137037 26 6 0 0.048403 9.649376 2.757047 27 6 0 1.189585 9.340260 2.017445 28 6 0 1.330591 9.824671 0.724672 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777357 10.936652 0.850038 31 6 0 -0.915588 10.450055 2.140774 32 1 0 4.011475 11.675315 6.058950 33 1 0 0.873594 12.455466 3.441215 34 1 0 0.878917 7.970453 5.343520 35 1 0 -2.246653 8.942991 4.115825 36 1 0 -2.738724 7.101004 8.971616 37 1 0 -0.983941 6.867185 10.480746 38 1 0 0.701001 5.852527 11.966628 39 1 0 3.171281 4.953767 8.558876 40 1 0 1.460941 5.950286 7.064520 41 1 0 1.965235 8.729719 2.462903 42 1 0 0.512646 10.983705 -0.889364 43 1 0 -1.563614 11.555354 0.430275 44 1 0 -0.969554 11.061136 4.855778 45 1 0 -0.295164 10.072932 6.166295 46 1 0 -0.483401 6.483235 3.642196 47 1 0 -2.259523 6.476111 3.593539 48 1 0 -1.340555 7.402898 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790771 0.000000 5 N 5.404248 3.887235 5.496630 2.813315 0.000000 6 N 5.880688 5.185551 6.094931 3.050198 1.348895 7 N 7.594321 5.326673 5.334369 4.375103 2.190193 8 N 2.554236 5.227233 7.407094 2.741120 4.327962 9 N 9.347172 12.623637 13.060712 8.942829 10.043744 10 C 7.166408 5.842775 5.956364 3.969750 2.078860 11 C 6.565033 4.021486 5.004107 3.712095 1.346330 12 C 4.052369 3.010392 5.788333 2.423203 1.440328 13 C 4.016554 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439844 3.830028 15 C 3.745339 3.807491 5.653682 2.938094 5.021351 16 C 1.737269 4.195222 7.175796 2.927355 4.236828 17 C 1.715935 6.290643 9.527334 4.953485 5.854230 18 C 2.542637 6.303956 8.767377 4.042036 5.266849 19 C 8.187103 11.508037 12.167962 7.909056 9.045437 20 C 3.981206 7.579401 9.442993 4.702163 5.955626 21 C 4.702655 8.660633 10.779957 6.014860 6.926574 22 C 6.077075 9.883167 11.561194 6.894405 7.827722 23 C 6.762003 10.152053 11.140788 6.697968 7.882035 24 C 6.290519 9.251542 9.851674 5.549006 7.041912 25 C 4.973161 7.936316 8.932663 4.418850 6.031298 26 C 5.250957 2.377753 3.626516 2.353828 2.971197 27 C 6.422949 3.628301 2.350528 2.641935 3.577590 28 C 7.600970 4.084809 1.343788 4.028588 4.582853 29 C 7.841918 3.621063 2.353818 4.940723 5.064340 30 C 6.917150 2.347579 3.612445 4.792433 4.653297 31 C 5.584536 1.357130 4.071725 3.680850 3.646238 32 H 7.950040 6.917074 6.590188 4.692643 3.120632 33 H 6.755100 3.411739 4.766451 4.193425 2.135011 34 H 4.103584 4.773860 5.744245 0.976776 3.184117 35 H 2.854103 2.261191 6.240962 3.359508 4.114244 36 H 2.453039 7.201810 10.606800 6.015211 6.773027 37 H 4.428905 8.665772 11.306525 6.516445 7.169666 38 H 6.780368 10.743934 12.600888 7.913704 8.667925 39 H 7.116240 9.698038 9.693750 5.743778 7.382653 40 H 4.909278 7.322491 7.941118 3.581883 5.557739 41 H 6.564037 4.515820 2.594784 2.241729 3.684064 42 H 8.880978 4.509914 2.595691 5.985038 6.027200 43 H 7.355701 2.558905 4.512865 5.762481 5.393344 44 H 4.124484 2.311245 6.104767 3.362981 2.074409 45 H 3.460587 3.835981 6.737297 2.730095 2.041769 46 H 4.225119 4.648970 5.544244 2.590451 5.127828 47 H 3.521535 4.385085 6.631423 3.926340 5.936539 48 H 4.645027 3.482838 4.929887 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383813 6.348823 0.000000 9 N 9.029078 11.077022 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762091 0.000000 11 C 2.204520 1.319944 5.597107 11.187972 2.084516 12 C 2.424593 3.593499 3.340502 9.959576 3.461156 13 C 3.273221 4.333057 2.940466 9.943083 4.231074 14 C 4.589386 5.835221 2.469042 10.024015 5.680773 15 C 5.696765 6.822400 3.159804 10.332145 6.695200 16 C 4.677203 6.377216 1.303263 8.881318 5.934404 17 C 5.943394 7.970655 2.304699 7.761209 7.263706 18 C 5.150923 7.275420 1.375945 6.857772 6.449181 19 C 8.095789 10.207899 6.473313 1.162879 8.917726 20 C 5.511322 7.742275 2.454619 5.390909 6.720178 21 C 6.393255 8.655125 3.724016 4.831616 7.565464 22 C 7.106697 9.356627 4.867431 3.508647 8.162111 23 C 7.044794 9.230722 5.076138 2.592529 7.992432 24 C 6.250223 8.375582 4.238422 3.511323 7.190630 25 C 5.433313 7.592210 2.857606 4.834383 6.514156 26 C 3.988638 4.244570 4.400542 11.270057 4.569794 27 C 4.324946 4.252571 5.167486 11.428361 4.621463 28 C 5.398132 4.793342 6.522823 12.739971 5.448417 29 C 6.099673 5.293826 7.193016 13.832571 6.152251 30 C 5.866554 5.283102 6.667066 13.710858 6.112847 31 C 4.880960 4.781064 5.333735 12.494645 5.373827 32 H 2.099694 2.149602 6.274285 9.437121 1.081367 33 H 3.231973 2.148492 6.090116 12.139927 3.144863 34 H 3.182517 4.908103 1.902350 8.094358 4.277825 35 H 5.081584 6.101702 3.318344 10.928126 6.122461 36 H 6.804453 8.862829 3.348067 7.720368 8.114266 37 H 6.752592 8.984406 4.064769 5.637614 7.959290 38 H 7.925826 10.163880 5.828668 3.486415 8.952635 39 H 6.529141 8.519956 4.881246 3.491907 7.336487 40 H 5.057352 7.087952 2.508651 5.651563 6.104449 41 H 4.100115 4.290290 4.914602 10.616403 4.393601 42 H 7.039243 6.003036 8.269764 14.831891 6.964418 43 H 6.670858 5.986898 7.427304 14.625820 6.902122 44 H 3.257206 3.977301 4.061077 10.898557 4.124785 45 H 2.509433 4.196489 2.737831 9.140750 3.748455 46 H 5.573923 6.819367 2.963688 9.587292 6.547155 47 H 6.605474 7.829785 3.475026 10.541234 7.670729 48 H 6.033846 6.809994 4.161064 11.277634 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952259 2.506223 1.501652 2.481447 17 C 7.152580 4.730160 4.783381 3.914721 4.694299 18 C 6.595220 4.327885 4.230247 3.663205 4.348723 19 C 10.230331 8.882762 8.860127 8.893531 9.232963 20 C 7.284063 5.294500 5.230217 4.917838 5.467518 21 C 8.259718 6.318192 6.466222 6.131149 6.767435 22 C 9.124390 7.394787 7.527899 7.325644 7.875346 23 C 9.120610 7.595169 7.562612 7.517965 7.907184 24 C 8.244758 6.768519 6.539466 6.571778 6.834382 25 C 7.283689 5.577557 5.289785 5.211592 5.526857 26 C 3.187778 2.501881 1.520215 2.534914 3.003670 27 C 3.530553 3.554585 2.528351 3.632796 3.691467 28 C 4.168898 4.687580 3.803897 4.786315 4.704177 29 C 4.503642 5.044316 4.345677 5.136568 5.145629 30 C 4.233926 4.364589 3.844057 4.426537 4.674101 31 C 3.585343 3.091976 2.557174 3.118693 3.630326 32 H 3.128483 4.447563 5.156849 6.582596 7.538695 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295597 2.645907 1.921543 2.493253 3.074592 35 H 4.885644 2.750796 2.170792 1.093454 2.159325 36 H 8.073353 5.684226 5.842373 4.953421 5.699917 37 H 8.504938 6.461482 6.755482 6.299475 7.055878 38 H 9.958030 8.250108 8.488257 8.260482 8.862088 39 H 8.496001 7.238718 6.887856 7.048132 7.168485 40 H 6.745920 5.109803 4.582077 4.582226 4.738114 41 H 3.809763 3.794615 2.720035 3.876126 3.841093 42 H 5.328228 6.089081 5.429933 6.190918 6.118173 43 H 4.911561 5.047595 4.693957 5.099722 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960956 4.205223 2.766984 2.164610 1.092196 47 H 6.773831 4.715213 3.508133 2.174146 1.093167 48 H 5.768577 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720224 10.217203 6.712439 27 C 4.871201 7.219548 6.525796 10.442679 7.322251 28 C 6.131966 8.520192 7.885139 11.776860 8.707323 29 C 6.577224 8.976025 8.528787 12.829393 9.503760 30 C 5.863392 8.196857 7.934523 12.654992 9.048683 31 C 4.511669 6.824617 6.573915 11.416457 7.715002 32 H 6.717557 7.858981 6.955257 8.688552 7.011039 33 H 5.681828 7.573866 7.147675 11.152984 7.986326 34 H 2.438423 4.158147 3.134370 7.031789 3.726187 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596059 2.151553 41 H 4.892629 7.118912 6.249191 9.674093 6.856981 42 H 7.645508 10.047786 9.609155 13.845686 10.576906 43 H 6.507028 8.756779 8.636388 13.551734 9.826342 44 H 3.372595 5.092176 4.961938 9.806319 6.069308 45 H 2.548820 3.861797 3.477730 8.049276 4.410259 46 H 2.756492 4.803649 4.175087 8.525125 5.056952 47 H 2.704895 4.535581 4.423418 9.433457 5.598574 48 H 3.435119 5.728400 5.400113 10.195730 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007544 8.961579 7.862371 6.660556 27 C 8.639133 9.535589 9.288872 8.078747 7.007692 28 C 10.025497 10.920465 10.649299 9.419000 8.374428 29 C 10.786262 11.782323 11.638441 10.462433 9.334672 30 C 10.268267 11.367149 11.386865 10.303463 9.083359 31 C 8.911381 10.036437 10.117918 9.085111 7.830566 32 H 7.761420 8.185160 7.909291 7.165189 6.686167 33 H 8.994888 9.944510 9.993466 9.095096 8.052674 34 H 5.046315 5.933758 5.780068 4.672028 3.486325 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940126 4.261125 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190150 8.970358 8.591796 7.330643 6.363149 42 H 11.865150 12.848925 12.675957 11.480412 10.375947 43 H 10.999975 12.151718 12.254727 11.216855 9.963312 44 H 7.014834 8.169441 8.490477 7.730026 6.501683 45 H 5.329028 6.429457 6.741459 6.042613 4.859314 46 H 6.421430 7.399888 7.262380 6.094711 4.867640 47 H 6.813356 7.961423 8.092916 7.109052 5.797983 48 H 7.821819 8.914316 8.894382 7.769388 6.492922 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454293 6.250324 7.045522 7.114162 33 H 3.003858 3.439692 3.809139 3.825682 3.427336 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272080 8.294960 9.591129 10.017106 9.193431 37 H 8.274168 9.081178 10.453936 11.100059 10.457236 38 H 9.982902 10.554110 11.939677 12.772535 12.313101 39 H 8.090880 8.121500 9.406838 10.543290 10.526767 40 H 5.850885 6.085929 7.431119 8.438507 8.276086 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012279 45 H 3.452594 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687993 4.792463 5.498564 5.264549 47 H 4.011964 4.752238 5.686138 6.010541 5.442429 48 H 2.666319 3.208604 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985631 4.160224 0.000000 34 H 4.430154 4.904158 4.871769 0.000000 35 H 2.818476 7.099683 4.746422 3.496034 0.000000 36 H 7.823067 8.658702 8.503201 5.196763 5.216680 37 H 9.077267 8.223416 9.177926 5.574813 6.812902 38 H 10.968047 8.931112 10.784770 6.955777 8.937267 39 H 9.386359 7.220441 9.367246 4.969290 8.062793 40 H 7.080897 6.347626 7.469316 2.716923 5.603333 41 H 3.370825 5.078897 4.003744 3.170887 4.529640 42 H 3.392104 7.810198 4.588059 6.932725 6.068786 43 H 2.137154 7.923256 3.976926 6.554193 4.568836 44 H 2.783447 5.160957 2.709674 3.634152 2.581676 45 H 4.090473 4.596335 3.803751 2.544768 3.047869 46 H 4.263417 7.280268 6.127754 2.638604 3.063296 47 H 4.439473 8.510898 6.752208 3.891696 2.521596 48 H 3.086874 7.768241 5.615346 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743711 10.009861 7.271400 5.399485 42 H 11.085382 12.184618 13.843446 11.519450 9.460383 43 H 9.704464 11.105266 13.066682 11.492360 9.196626 44 H 5.979359 7.016388 8.971319 8.255871 6.075083 45 H 4.761635 5.419015 7.242101 6.629218 4.570221 46 H 5.819866 6.867586 8.431890 6.314247 3.972002 47 H 5.435424 7.015246 8.902932 7.514369 5.115277 48 H 6.733472 8.114481 9.912035 8.024177 5.638486 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933765 4.492464 0.000000 45 H 4.541886 7.159915 6.058751 1.774487 0.000000 46 H 3.526080 6.463851 6.099975 4.760914 4.392315 47 H 4.919925 6.935398 6.024055 4.927446 4.838894 48 H 3.562829 5.198340 4.597862 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695750688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151981341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 -0.000004 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3604 145. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000325 -0.000003212 -0.000002186 2 9 -0.000000361 -0.000001518 -0.000001047 3 9 0.000002486 0.000003100 0.000001554 4 8 0.000000738 0.000000938 0.000000366 5 7 -0.000002162 0.000000424 0.000001374 6 7 -0.000002527 0.000001591 0.000001273 7 7 -0.000002465 0.000002437 0.000002543 8 7 0.000000470 -0.000001065 -0.000000698 9 7 -0.000000286 0.000001664 0.000001207 10 6 -0.000002888 0.000002441 0.000002384 11 6 -0.000002499 0.000001151 0.000001645 12 6 -0.000001325 -0.000000203 0.000000123 13 6 0.000000266 -0.000000090 -0.000000035 14 6 0.000000859 -0.000001332 -0.000001145 15 6 0.000002522 -0.000001077 -0.000001378 16 6 0.000000318 -0.000001770 -0.000001207 17 6 -0.000000531 -0.000002849 -0.000001845 18 6 -0.000000081 -0.000001561 -0.000001251 19 6 -0.000000216 0.000001076 0.000000868 20 6 -0.000000165 -0.000000920 -0.000000549 21 6 -0.000001021 -0.000001378 -0.000000772 22 6 -0.000001073 -0.000000728 -0.000000274 23 6 -0.000000196 0.000000408 0.000000346 24 6 0.000000605 0.000000926 0.000000466 25 6 0.000000619 0.000000259 -0.000000001 26 6 0.000000757 0.000000293 0.000000075 27 6 0.000001493 0.000001498 0.000000692 28 6 0.000001868 0.000001905 0.000000927 29 6 0.000001487 0.000001229 0.000000460 30 6 0.000000697 0.000000065 -0.000000169 31 6 0.000000197 -0.000000289 -0.000000311 32 1 -0.000003211 0.000003151 0.000002973 33 1 -0.000002359 0.000001019 0.000001043 34 1 0.000000519 0.000000504 0.000000204 35 1 0.000000463 -0.000001992 -0.000001533 36 1 -0.000000920 -0.000003515 -0.000002248 37 1 -0.000001645 -0.000002293 -0.000001208 38 1 -0.000001686 -0.000001127 -0.000000349 39 1 0.000001239 0.000001824 0.000000977 40 1 0.000001281 0.000000641 0.000000155 41 1 0.000001683 0.000002131 0.000001077 42 1 0.000001785 0.000001586 0.000000644 43 1 0.000000433 -0.000000561 -0.000000509 44 1 -0.000001910 -0.000001045 -0.000000233 45 1 -0.000001810 -0.000000731 -0.000000071 46 1 0.000002964 -0.000000319 -0.000000962 47 1 0.000002996 -0.000001889 -0.000002081 48 1 0.000002917 -0.000000799 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000050 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= -3.96D-11 DEPred=-2.29D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.03424520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00000 0.00000 1.24104 D6 -0.87300 0.00000 0.00000 0.00000 0.00000 -0.87300 D7 -2.97822 0.00000 0.00000 0.00000 0.00000 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 3.13451 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0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.211084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974793 6.693972 2 9 0 -2.038126 10.787589 2.824717 3 9 0 2.440941 9.512462 0.035165 4 8 0 1.047966 8.396769 4.481098 5 7 0 1.087949 11.138984 5.108308 6 7 0 2.083366 10.848631 5.971070 7 7 0 2.747613 12.428223 4.491600 8 7 0 -0.526358 7.362086 6.472249 9 7 0 3.815196 4.285622 11.925231 10 6 0 3.051663 11.648966 5.561526 11 6 0 1.503445 12.072349 4.231497 12 6 0 -0.148076 10.400036 5.135558 13 6 0 -0.088708 9.166191 4.191894 14 6 0 -1.387574 8.313195 4.362779 15 6 0 -1.368404 7.090120 3.438880 16 6 0 -1.515885 7.867164 5.790907 17 6 0 -2.201039 7.295009 8.054203 18 6 0 -0.886085 7.039121 7.760470 19 6 0 3.019301 4.756727 11.220320 20 6 0 0.115068 6.461040 8.663560 21 6 0 -0.087283 6.431111 10.051186 22 6 0 0.859977 5.870676 10.893295 23 6 0 2.038730 5.334193 10.354922 24 6 0 2.256673 5.368007 8.970771 25 6 0 1.300301 5.927608 8.137033 26 6 0 0.048403 9.649377 2.757047 27 6 0 1.189587 9.340262 2.017447 28 6 0 1.330594 9.824672 0.724674 29 6 0 0.366469 10.621251 0.122431 30 6 0 -0.777357 10.936648 0.850035 31 6 0 -0.915589 10.450053 2.140771 32 1 0 4.011466 11.675324 6.058957 33 1 0 0.873587 12.455470 3.441218 34 1 0 0.878916 7.970453 5.343519 35 1 0 -2.246654 8.942986 4.115822 36 1 0 -2.738718 7.101020 8.971621 37 1 0 -0.983925 6.867211 10.480748 38 1 0 0.701015 5.852547 11.966629 39 1 0 3.171267 4.953736 8.558870 40 1 0 1.460928 5.950260 7.064515 41 1 0 1.965237 8.729724 2.462907 42 1 0 0.512650 10.983702 -0.889365 43 1 0 -1.563614 11.555348 0.430269 44 1 0 -0.969559 11.061135 4.855778 45 1 0 -0.295168 10.072931 6.166295 46 1 0 -0.483394 6.483234 3.642198 47 1 0 -2.259516 6.476105 3.593538 48 1 0 -1.340548 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240706 4.790769 0.000000 5 N 5.404237 3.887238 5.496630 2.813314 0.000000 6 N 5.880677 5.185553 6.094930 3.050196 1.348895 7 N 7.594310 5.326676 5.334372 4.375104 2.190194 8 N 2.554237 5.227237 7.407093 2.741121 4.327965 9 N 9.347171 12.623642 13.060708 8.942830 10.043749 10 C 7.166397 5.842778 5.956366 3.969749 2.078860 11 C 6.565023 4.021488 5.004110 3.712095 1.346330 12 C 4.052359 3.010395 5.788333 2.423202 1.440328 13 C 4.016550 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901187 2.439844 3.830028 15 C 3.745346 3.807493 5.653682 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927356 4.236827 17 C 1.715935 6.290643 9.527332 4.953482 5.854220 18 C 2.542637 6.303957 8.767375 4.042034 5.266845 19 C 8.187103 11.508042 12.167958 7.909057 9.045442 20 C 3.981205 7.579404 9.442990 4.702162 5.955626 21 C 4.702655 8.660632 10.779949 6.014854 6.926563 22 C 6.077075 9.883167 11.561187 6.894400 7.827715 23 C 6.762002 10.152057 11.140784 6.697969 7.882039 24 C 6.290518 9.251549 9.851676 5.549012 7.041926 25 C 4.973161 7.936323 8.932665 4.418856 6.031311 26 C 5.250955 2.377754 3.626516 2.353828 2.971198 27 C 6.422947 3.628302 2.350528 2.641934 3.577590 28 C 7.600969 4.084810 1.343788 4.028587 4.582854 29 C 7.841917 3.621063 2.353818 4.940722 5.064342 30 C 6.917149 2.347579 3.612445 4.792432 4.653300 31 C 5.584534 1.357130 4.071725 3.680850 3.646240 32 H 7.950029 6.917077 6.590189 4.692643 3.120632 33 H 6.755090 3.411741 4.766455 4.193425 2.135012 34 H 4.103582 4.773862 5.744243 0.976776 3.184118 35 H 2.854103 2.261194 6.240962 3.359508 4.114246 36 H 2.453039 7.201809 10.606798 6.015208 6.773014 37 H 4.428904 8.665767 11.306514 6.516435 7.169646 38 H 6.780367 10.743932 12.600878 7.913697 8.667912 39 H 7.116239 9.698048 9.693756 5.743788 7.382675 40 H 4.909277 7.322501 7.941125 3.581897 5.557762 41 H 6.564035 4.515821 2.594784 2.241727 3.684063 42 H 8.880977 4.509914 2.595691 5.985037 6.027202 43 H 7.355700 2.558905 4.512865 5.762481 5.393347 44 H 4.124472 2.311249 6.104769 3.362980 2.074409 45 H 3.460575 3.835985 6.737296 2.730094 2.041768 46 H 4.225126 4.648972 5.544244 2.590450 5.127827 47 H 3.521547 4.385087 6.631423 3.926340 5.936539 48 H 4.645033 3.482840 4.929887 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383815 6.348826 0.000000 9 N 9.029084 11.077028 7.618972 0.000000 10 C 1.321310 1.358097 5.657648 9.762099 0.000000 11 C 2.204519 1.319944 5.597110 11.187978 2.084516 12 C 2.424593 3.593499 3.340505 9.959580 3.461156 13 C 3.273221 4.333058 2.940468 9.943084 4.231074 14 C 4.589386 5.835223 2.469041 10.024014 5.680774 15 C 5.696764 6.822402 3.159800 10.332139 6.695200 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943384 7.970645 2.304699 7.761209 7.263695 18 C 5.150919 7.275417 1.375945 6.857772 6.449177 19 C 8.095795 10.207905 6.473312 1.162879 8.917733 20 C 5.511321 7.742274 2.454619 5.390909 6.720177 21 C 6.393242 8.655113 3.724015 4.831616 7.565450 22 C 7.106688 9.356617 4.867430 3.508648 8.162100 23 C 7.044798 9.230726 5.076137 2.592529 7.992436 24 C 6.250239 8.375598 4.238422 3.511323 7.190648 25 C 5.433329 7.592226 2.857607 4.834383 6.514173 26 C 3.988638 4.244573 4.400543 11.270058 4.569795 27 C 4.324945 4.252573 5.167486 11.428359 4.621464 28 C 5.398132 4.793345 6.522823 12.739969 5.448419 29 C 6.099673 5.293830 7.193016 13.832570 6.152253 30 C 5.866556 5.283106 6.667067 13.710859 6.112850 31 C 4.880962 4.781067 5.333736 12.494647 5.373829 32 H 2.099694 2.149602 6.274287 9.437129 1.081367 33 H 3.231972 2.148492 6.090119 12.139933 3.144864 34 H 3.182519 4.908106 1.902350 8.094360 4.277828 35 H 5.081585 6.101704 3.318345 10.928126 6.122463 36 H 6.804439 8.862816 3.348067 7.720367 8.114251 37 H 6.752569 8.984382 4.064767 5.637615 7.959265 38 H 7.925811 10.163863 5.828667 3.486415 8.952617 39 H 6.529167 8.519984 4.881246 3.491906 7.336517 40 H 5.057380 7.087979 2.508652 5.651563 6.104479 41 H 4.100113 4.290292 4.914600 10.616400 4.393601 42 H 7.039244 6.003040 8.269764 14.831890 6.964421 43 H 6.670861 5.986902 7.427305 14.625822 6.902125 44 H 3.257206 3.977301 4.061079 10.898561 4.124785 45 H 2.509432 4.196489 2.737834 9.140754 3.748454 46 H 5.573921 6.819369 2.963683 9.587284 6.547155 47 H 6.605473 7.829787 3.475022 10.541227 7.670729 48 H 6.033845 6.809996 4.161060 11.277628 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952258 2.506223 1.501652 2.481448 17 C 7.152570 4.730152 4.783378 3.914721 4.694302 18 C 6.595217 4.327883 4.230245 3.663204 4.348722 19 C 10.230336 8.882766 8.860128 8.893531 9.232957 20 C 7.284062 5.294500 5.230216 4.917838 5.467515 21 C 8.259706 6.318184 6.466217 6.131147 6.767433 22 C 9.124382 7.394782 7.527895 7.325642 7.875344 23 C 9.120614 7.595171 7.562612 7.517964 7.907179 24 C 8.244772 6.768529 6.539471 6.571777 6.834375 25 C 7.283702 5.577567 5.289791 5.211592 5.526850 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554586 2.528351 3.632796 3.691467 28 C 4.168901 4.687581 3.803897 4.786315 4.704177 29 C 4.503646 5.044318 4.345678 5.136569 5.145630 30 C 4.233930 4.364591 3.844057 4.426538 4.674102 31 C 3.585346 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447563 5.156849 6.582596 7.538694 33 H 1.080761 2.852962 3.508401 4.808385 5.814939 34 H 4.295600 2.645909 1.921543 2.493251 3.074587 35 H 4.885646 2.750798 2.170792 1.093454 2.159325 36 H 8.073341 5.684216 5.842369 4.953421 5.699922 37 H 8.504917 6.461466 6.755472 6.299472 7.055878 38 H 9.958016 8.250099 8.488250 8.260479 8.862087 39 H 8.496024 7.238734 6.887865 7.048133 7.168476 40 H 6.745944 5.109821 4.582088 4.582227 4.738105 41 H 3.809764 3.794614 2.720035 3.876126 3.841092 42 H 5.328232 6.089083 5.429933 6.190919 6.118174 43 H 4.911565 5.047598 4.693958 5.099724 5.387774 44 H 2.743726 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217204 6.712439 27 C 4.871201 7.219545 6.525794 10.442678 7.322249 28 C 6.131966 8.520190 7.885138 11.776858 8.707321 29 C 6.577224 8.976024 8.528786 12.829392 9.503759 30 C 5.863393 8.196856 7.934523 12.654993 9.048683 31 C 4.511670 6.824615 6.573915 11.416459 7.715002 32 H 6.717555 7.858969 6.955253 8.688558 7.011037 33 H 5.681828 7.573858 7.147673 11.152989 7.986326 34 H 2.438422 4.158144 3.134368 7.031790 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892628 7.118908 6.249188 9.674091 6.856978 42 H 7.645509 10.047785 9.609154 13.845685 10.576905 43 H 6.507029 8.756779 8.636389 13.551736 9.826343 44 H 3.372594 5.092168 4.961935 9.806322 6.069307 45 H 2.548818 3.861786 3.477727 8.049280 4.410259 46 H 2.756492 4.803652 4.175085 8.525118 5.056948 47 H 2.704896 4.535588 4.423418 9.433450 5.598571 48 H 3.435119 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007540 8.961580 7.862376 6.660561 27 C 8.639127 9.535583 9.288870 8.078750 7.007696 28 C 10.025490 10.920459 10.649297 9.419002 8.374431 29 C 10.786257 11.782318 11.638440 10.462436 9.334676 30 C 10.268264 11.367146 11.386866 10.303468 9.083363 31 C 8.911377 10.036434 10.117919 9.085117 7.830571 32 H 7.761405 8.185148 7.909295 7.165209 6.686185 33 H 8.994879 9.944503 9.993470 9.095110 8.052686 34 H 5.046310 5.933754 5.780068 4.672033 3.486331 35 H 6.797127 8.063770 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190142 8.970351 8.591793 7.330645 6.363151 42 H 11.865144 12.848920 12.675956 11.480415 10.375950 43 H 10.999972 12.151716 12.254729 11.216860 9.963317 44 H 7.014826 8.169436 8.490479 7.730035 6.501692 45 H 5.329019 6.429451 6.741462 6.042623 4.859325 46 H 6.421428 7.399884 7.262372 6.094701 4.867631 47 H 6.813357 7.961422 8.092910 7.109042 5.797973 48 H 7.821817 8.914313 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541926 5.454293 6.250325 7.045524 7.114164 33 H 3.003861 3.439695 3.809143 3.825687 3.427341 34 H 3.193490 3.610491 4.997586 5.877847 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098645 36 H 7.272077 8.294958 9.591127 10.017104 9.193429 37 H 8.274159 9.081167 10.453925 11.100050 10.457228 38 H 9.982896 10.554102 11.939669 12.772528 12.313095 39 H 8.090888 8.121507 9.406844 10.543297 10.526775 40 H 5.850895 6.085938 7.431126 8.438514 8.276095 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887287 4.937919 4.012283 45 H 3.452595 4.467016 5.684714 6.104646 5.407507 46 H 3.330280 3.687993 4.792464 5.498565 5.264550 47 H 4.011965 4.752238 5.686138 6.010542 5.442430 48 H 2.666319 3.208604 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985634 4.160225 0.000000 34 H 4.430154 4.904161 4.871771 0.000000 35 H 2.818477 7.099684 4.746424 3.496033 0.000000 36 H 7.823065 8.658687 8.503190 5.196760 5.216680 37 H 9.077260 8.223389 9.177907 5.574804 6.812900 38 H 10.968042 8.931092 10.784757 6.955771 8.937266 39 H 9.386367 7.220474 9.367268 4.969299 8.062794 40 H 7.080906 6.347657 7.469338 2.716936 5.603335 41 H 3.370826 5.078896 4.003746 3.170884 4.529639 42 H 3.392104 7.810201 4.588064 6.932724 6.068787 43 H 2.137154 7.923259 3.976931 6.554193 4.568838 44 H 2.783451 5.160958 2.709675 3.634153 2.581678 45 H 4.090475 4.596334 3.803751 2.544769 3.047870 46 H 4.263418 7.280267 6.127756 2.638599 3.063296 47 H 4.439475 8.510898 6.752210 3.891692 2.521596 48 H 3.086876 7.768241 5.615349 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743699 10.009851 7.271406 5.399494 42 H 11.085380 12.184609 13.843439 11.519456 9.460390 43 H 9.704463 11.105260 13.066678 11.492368 9.196634 44 H 5.979347 7.016373 8.971310 8.255886 6.075099 45 H 4.761622 5.418997 7.242092 6.629234 4.570239 46 H 5.819870 6.867585 8.431888 6.314235 3.971990 47 H 5.435433 7.015251 8.902933 7.514355 5.115261 48 H 6.733477 8.114480 9.912033 8.024168 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933769 4.492469 0.000000 45 H 4.541884 7.159917 6.058754 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760915 4.392313 47 H 4.919925 6.935398 6.024057 4.927447 4.838894 48 H 3.562828 5.198341 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695378380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151609080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000000 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000261 -0.000003279 -0.000002228 2 9 -0.000000344 -0.000001555 -0.000000901 3 9 0.000002482 0.000003096 0.000001556 4 8 0.000000708 0.000000735 0.000000498 5 7 -0.000002017 0.000000699 0.000001162 6 7 -0.000002397 0.000001484 0.000001627 7 7 -0.000002733 0.000002346 0.000002462 8 7 0.000000317 -0.000000924 -0.000000879 9 7 -0.000000250 0.000001626 0.000001248 10 6 -0.000002926 0.000002375 0.000002343 11 6 -0.000002521 0.000001362 0.000001425 12 6 -0.000001487 -0.000000389 0.000000132 13 6 0.000000192 -0.000000075 -0.000000122 14 6 0.000000882 -0.000001294 -0.000001112 15 6 0.000002572 -0.000001049 -0.000001384 16 6 0.000000487 -0.000001662 -0.000001329 17 6 -0.000000524 -0.000002817 -0.000001869 18 6 -0.000000143 -0.000001627 -0.000001042 19 6 -0.000000388 0.000001211 0.000000705 20 6 -0.000000145 -0.000000925 -0.000000631 21 6 -0.000000991 -0.000001433 -0.000000675 22 6 -0.000000923 -0.000000807 -0.000000283 23 6 -0.000000192 0.000000397 0.000000370 24 6 0.000000608 0.000000923 0.000000608 25 6 0.000000691 0.000000245 0.000000054 26 6 0.000000649 0.000000333 0.000000111 27 6 0.000001469 0.000001543 0.000000653 28 6 0.000001802 0.000001956 0.000000906 29 6 0.000001504 0.000001205 0.000000483 30 6 0.000000777 0.000000055 -0.000000228 31 6 0.000000321 -0.000000374 -0.000000298 32 1 -0.000003207 0.000003136 0.000002996 33 1 -0.000002252 0.000000951 0.000001193 34 1 0.000000599 0.000000525 0.000000211 35 1 0.000000458 -0.000001956 -0.000001538 36 1 -0.000000935 -0.000003534 -0.000002238 37 1 -0.000001683 -0.000002309 -0.000001192 38 1 -0.000001703 -0.000001138 -0.000000407 39 1 0.000001210 0.000001863 0.000000977 40 1 0.000001288 0.000000654 0.000000123 41 1 0.000001673 0.000002129 0.000001054 42 1 0.000001769 0.000001582 0.000000675 43 1 0.000000437 -0.000000556 -0.000000505 44 1 -0.000001880 -0.000001007 -0.000000282 45 1 -0.000001834 -0.000000703 -0.000000075 46 1 0.000002944 -0.000000320 -0.000000974 47 1 0.000002981 -0.000001895 -0.000002079 48 1 0.000002916 -0.000000803 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000040 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= -2.27D-12 DEPred=-3.21D-12 R= 7.08D-01 Trust test= 7.08D-01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.06720095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.003318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974781 6.693968 2 9 0 -2.038124 10.787593 2.824722 3 9 0 2.440933 9.512457 0.035159 4 8 0 1.047964 8.396765 4.481096 5 7 0 1.087956 11.138979 5.108308 6 7 0 2.083371 10.848622 5.971071 7 7 0 2.747627 12.428209 4.491601 8 7 0 -0.526358 7.362093 6.472251 9 7 0 3.815201 4.285638 11.925235 10 6 0 3.051672 11.648951 5.561527 11 6 0 1.503458 12.072341 4.231496 12 6 0 -0.148072 10.400036 5.135557 13 6 0 -0.088708 9.166191 4.191893 14 6 0 -1.387576 8.313199 4.362780 15 6 0 -1.368413 7.090125 3.438879 16 6 0 -1.515886 7.867166 5.790908 17 6 0 -2.201044 7.294997 8.054199 18 6 0 -0.886087 7.039119 7.760470 19 6 0 3.019305 4.756741 11.220324 20 6 0 0.115067 6.461042 8.663561 21 6 0 -0.087294 6.431094 10.051184 22 6 0 0.859968 5.870663 10.893295 23 6 0 2.038732 5.334203 10.354924 24 6 0 2.256685 5.368034 8.970775 25 6 0 1.300312 5.927631 8.137037 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189583 9.340259 2.017444 28 6 0 1.330589 9.824669 0.724670 29 6 0 0.366465 10.621251 0.122430 30 6 0 -0.777359 10.936651 0.850037 31 6 0 -0.915589 10.450055 2.140773 32 1 0 4.011475 11.675305 6.058959 33 1 0 0.873603 12.455465 3.441217 34 1 0 0.878916 7.970453 5.343520 35 1 0 -2.246654 8.942993 4.115825 36 1 0 -2.738725 7.101001 8.971614 37 1 0 -0.983946 6.867175 10.480745 38 1 0 0.700998 5.852519 11.966627 39 1 0 3.171288 4.953781 8.558876 40 1 0 1.460946 5.950298 7.064521 41 1 0 1.965233 8.729718 2.462901 42 1 0 0.512644 10.983703 -0.889366 43 1 0 -1.563615 11.555354 0.430274 44 1 0 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6.290644 9.527334 4.953484 5.854229 18 C 2.542637 6.303956 8.767377 4.042035 5.266846 19 C 8.187103 11.508036 12.167960 7.909054 9.045430 20 C 3.981206 7.579401 9.442992 4.702162 5.955622 21 C 4.702655 8.660634 10.779958 6.014861 6.926574 22 C 6.077075 9.883168 11.561195 6.894405 7.827721 23 C 6.762003 10.152052 11.140787 6.697967 7.882029 24 C 6.290519 9.251539 9.851671 5.549003 7.041902 25 C 4.973162 7.936313 8.932660 4.418846 6.031288 26 C 5.250958 2.377753 3.626516 2.353828 2.971199 27 C 6.422949 3.628301 2.350528 2.641936 3.577592 28 C 7.600971 4.084810 1.343788 4.028589 4.582855 29 C 7.841919 3.621063 2.353818 4.940724 5.064343 30 C 6.917151 2.347579 3.612445 4.792433 4.653301 31 C 5.584537 1.357130 4.071725 3.680850 3.646241 32 H 7.950037 6.917078 6.590196 4.692641 3.120632 33 H 6.755105 3.411746 4.766451 4.193423 2.135012 34 H 4.103584 4.773860 5.744246 0.976776 3.184113 35 H 2.854104 2.261190 6.240962 3.359508 4.114244 36 H 2.453039 7.201811 10.606800 6.015211 6.773027 37 H 4.428905 8.665775 11.306528 6.516447 7.169670 38 H 6.780368 10.743936 12.600891 7.913705 8.667925 39 H 7.116240 9.698034 9.693745 5.743773 7.382639 40 H 4.909279 7.322487 7.941113 3.581876 5.557725 41 H 6.564037 4.515820 2.594784 2.241730 3.684064 42 H 8.880979 4.509914 2.595691 5.985038 6.027204 43 H 7.355702 2.558906 4.512865 5.762481 5.393348 44 H 4.124491 2.311243 6.104764 3.362981 2.074409 45 H 3.460588 3.835978 6.737298 2.730097 2.041769 46 H 4.225118 4.648969 5.544243 2.590451 5.127827 47 H 3.521533 4.385084 6.631423 3.926341 5.936538 48 H 4.645026 3.482836 4.929887 3.325336 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383806 6.348818 0.000000 9 N 9.029068 11.077007 7.618973 0.000000 10 C 1.321310 1.358097 5.657638 9.762076 0.000000 11 C 2.204519 1.319944 5.597104 11.187963 2.084516 12 C 2.424593 3.593499 3.340502 9.959575 3.461156 13 C 3.273221 4.333057 2.940466 9.943082 4.231073 14 C 4.589384 5.835222 2.469042 10.024014 5.680772 15 C 5.696763 6.822401 3.159805 10.332146 6.695199 16 C 4.677199 6.377214 1.303263 8.881318 5.934400 17 C 5.943390 7.970654 2.304699 7.761209 7.263702 18 C 5.150917 7.275416 1.375945 6.857772 6.449174 19 C 8.095779 10.207886 6.473313 1.162879 8.917712 20 C 5.511314 7.742268 2.454619 5.390909 6.720169 21 C 6.393252 8.655122 3.724017 4.831616 7.565459 22 C 7.106693 9.356621 4.867432 3.508647 8.162103 23 C 7.044784 9.230711 5.076138 2.592529 7.992418 24 C 6.250208 8.375565 4.238422 3.511323 7.190611 25 C 5.433299 7.592196 2.857606 4.834383 6.514140 26 C 3.988640 4.244574 4.400541 11.270055 4.569797 27 C 4.324949 4.252574 5.167486 11.428359 4.621467 28 C 5.398137 4.793348 6.522823 12.739969 5.448423 29 C 6.099678 5.293835 7.193016 13.832570 6.152259 30 C 5.866559 5.283111 6.667065 13.710857 6.112854 31 C 4.880963 4.781071 5.333734 12.494644 5.373832 32 H 2.099694 2.149602 6.274276 9.437102 1.081367 33 H 3.231973 2.148492 6.090115 12.139919 3.144864 34 H 3.182513 4.908099 1.902349 8.094357 4.277820 35 H 5.081582 6.101704 3.318344 10.928125 6.122461 36 H 6.804450 8.862828 3.348067 7.720369 8.114262 37 H 6.752593 8.984408 4.064770 5.637614 7.959290 38 H 7.925824 10.163877 5.828669 3.486415 8.952631 39 H 6.529123 8.519935 4.881245 3.491907 7.336464 40 H 5.057334 7.087933 2.508650 5.651562 6.104428 41 H 4.100118 4.290291 4.914602 10.616402 4.393603 42 H 7.039249 6.003046 8.269764 14.831890 6.964427 43 H 6.670863 5.986908 7.427303 14.625819 6.902130 44 H 3.257205 3.977301 4.061079 10.898557 4.124785 45 H 2.509433 4.196489 2.737831 9.140751 3.748455 46 H 5.573921 6.819367 2.963689 9.587294 6.547153 47 H 6.605471 7.829786 3.475028 10.541236 7.670727 48 H 6.033846 6.809996 4.161065 11.277636 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952259 2.506223 1.501652 2.481447 17 C 7.152581 4.730163 4.783382 3.914721 4.694298 18 C 6.595218 4.327886 4.230247 3.663205 4.348723 19 C 10.230322 8.882761 8.860125 8.893531 9.232964 20 C 7.284058 5.294500 5.230217 4.917839 5.467518 21 C 8.259717 6.318195 6.466224 6.131150 6.767435 22 C 9.124387 7.394790 7.527900 7.325644 7.875347 23 C 9.120602 7.595168 7.562611 7.517965 7.907185 24 C 8.244746 6.768515 6.539463 6.571777 6.834384 25 C 7.283678 5.577553 5.289783 5.211592 5.526859 26 C 3.187781 2.501881 1.520215 2.534913 3.003669 27 C 3.530555 3.554585 2.528351 3.632796 3.691467 28 C 4.168902 4.687580 3.803897 4.786315 4.704176 29 C 4.503648 5.044316 4.345678 5.136568 5.145628 30 C 4.233933 4.364589 3.844057 4.426537 4.674100 31 C 3.585349 3.091976 2.557174 3.118693 3.630325 32 H 3.128483 4.447562 5.156848 6.582594 7.538693 33 H 1.080761 2.852962 3.508401 4.808386 5.814939 34 H 4.295594 2.645907 1.921543 2.493253 3.074593 35 H 4.885646 2.750795 2.170792 1.093455 2.159325 36 H 8.073355 5.684229 5.842374 4.953421 5.699915 37 H 8.504942 6.461488 6.755485 6.299476 7.055877 38 H 9.958030 8.250112 8.488259 8.260483 8.862088 39 H 8.495985 7.238712 6.887852 7.048131 7.168488 40 H 6.745905 5.109796 4.582072 4.582225 4.738117 41 H 3.809762 3.794615 2.720036 3.876127 3.841093 42 H 5.328234 6.089081 5.429933 6.190918 6.118172 43 H 4.911569 5.047595 4.693957 5.099722 5.387771 44 H 2.743725 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746394 4.181840 46 H 5.960956 4.205223 2.766984 2.164610 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093167 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451633 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720224 10.217202 6.712439 27 C 4.871201 7.219548 6.525796 10.442678 7.322251 28 C 6.131966 8.520192 7.885139 11.776859 8.707323 29 C 6.577224 8.976025 8.528787 12.829391 9.503760 30 C 5.863392 8.196858 7.934523 12.654991 9.048682 31 C 4.511669 6.824617 6.573915 11.416456 7.715001 32 H 6.717551 7.858974 6.955248 8.688533 7.011026 33 H 5.681830 7.573869 7.147675 11.152977 7.986323 34 H 2.438422 4.158146 3.134369 7.031788 3.726186 35 H 2.120690 4.269515 4.331203 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940846 37 H 4.824678 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174063 5.882002 4.631239 2.673055 3.409293 40 H 3.762712 4.024656 2.679262 4.596059 2.151553 41 H 4.892629 7.118912 6.249191 9.674092 6.856981 42 H 7.645508 10.047786 9.609155 13.845685 10.576906 43 H 6.507027 8.756780 8.636388 13.551733 9.826342 44 H 3.372599 5.092183 4.961942 9.806320 6.069311 45 H 2.548819 3.861798 3.477731 8.049277 4.410261 46 H 2.756492 4.803648 4.175087 8.525127 5.056953 47 H 2.704895 4.535580 4.423418 9.433459 5.598575 48 H 3.435119 5.728399 5.400113 10.195732 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973720 9.007545 8.961578 7.862368 6.660553 27 C 8.639135 9.535590 9.288871 8.078744 7.007690 28 C 10.025498 10.920466 10.649298 9.418997 8.374425 29 C 10.786263 11.782324 11.638440 10.462430 9.334670 30 C 10.268269 11.367150 11.386864 10.303461 9.083356 31 C 8.911382 10.036438 10.117917 9.085109 7.830563 32 H 7.761412 8.185149 7.909274 7.165167 6.686147 33 H 8.994890 9.944510 9.993460 9.095087 8.052665 34 H 5.046315 5.933758 5.780066 4.672025 3.486321 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940125 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970359 8.591795 7.330640 6.363146 42 H 11.865151 12.848926 12.675956 11.480409 10.375945 43 H 10.999977 12.151719 12.254726 11.216853 9.963309 44 H 7.014841 8.169446 8.490478 7.730025 6.501682 45 H 5.329033 6.429461 6.741460 6.042611 4.859312 46 H 6.421431 7.399889 7.262381 6.094714 4.867643 47 H 6.813355 7.961423 8.092918 7.109056 5.797987 48 H 7.821819 8.914317 8.894383 7.769390 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541928 5.454297 6.250331 7.045531 7.114169 33 H 3.003861 3.439692 3.809140 3.825686 3.427343 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272080 8.294961 9.591130 10.017107 9.193432 37 H 8.274172 9.081181 10.453939 11.100063 10.457239 38 H 9.982904 10.554113 11.939680 12.772537 12.313103 39 H 8.090875 8.121495 9.406833 10.543286 10.526763 40 H 5.850880 6.085923 7.431114 8.438502 8.276082 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959723 4.887281 4.937913 4.012276 45 H 3.452594 4.467018 5.684715 6.104645 5.407503 46 H 3.330278 3.687992 4.792462 5.498562 5.264547 47 H 4.011964 4.752238 5.686138 6.010540 5.442428 48 H 2.666318 3.208604 3.972329 4.292070 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985637 4.160225 0.000000 34 H 4.430154 4.904152 4.871767 0.000000 35 H 2.818475 7.099682 4.746426 3.496034 0.000000 36 H 7.823067 8.658696 8.503205 5.196763 5.216680 37 H 9.077271 8.223414 9.177932 5.574815 6.812904 38 H 10.968049 8.931105 10.784772 6.955778 8.937268 39 H 9.386354 7.220414 9.367233 4.969286 8.062792 40 H 7.080892 6.347602 7.469304 2.716916 5.603332 41 H 3.370826 5.078899 4.003742 3.170888 4.529640 42 H 3.392104 7.810208 4.588063 6.932726 6.068786 43 H 2.137154 7.923264 3.976935 6.554194 4.568836 44 H 2.783445 5.160957 2.709674 3.634152 2.581677 45 H 4.090471 4.596334 3.803751 2.544769 3.047865 46 H 4.263415 7.280266 6.127755 2.638605 3.063296 47 H 4.439472 8.510896 6.752210 3.891697 2.521596 48 H 3.086873 7.768241 5.615349 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753774 4.299855 4.961625 2.480204 0.000000 41 H 8.194101 8.743714 10.009863 7.271394 5.399480 42 H 11.085382 12.184622 13.843449 11.519445 9.460378 43 H 9.704465 11.105270 13.066684 11.492356 9.196622 44 H 5.979366 7.016398 8.971326 8.255867 6.075078 45 H 4.761636 5.419022 7.242107 6.629215 4.570216 46 H 5.819864 6.867585 8.431891 6.314251 3.972007 47 H 5.435422 7.015244 8.902931 7.514374 5.115282 48 H 6.733471 8.114481 9.912036 8.024179 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933762 4.492461 0.000000 45 H 4.541888 7.159915 6.058749 1.774487 0.000000 46 H 3.526080 6.463850 6.099973 4.760915 4.392315 47 H 4.919926 6.935396 6.024054 4.927447 4.838893 48 H 3.562830 5.198339 4.597860 4.426217 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696510586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152741302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1355 727. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000313 -0.000003206 -0.000002188 2 9 -0.000000356 -0.000001490 -0.000001104 3 9 0.000002556 0.000003085 0.000001509 4 8 0.000000710 0.000001028 0.000000299 5 7 -0.000002045 0.000000888 0.000000975 6 7 -0.000002456 0.000001345 0.000001566 7 7 -0.000003056 0.000002370 0.000002281 8 7 0.000000490 -0.000001092 -0.000000631 9 7 -0.000000285 0.000001672 0.000001209 10 6 -0.000002771 0.000002428 0.000002498 11 6 -0.000002391 0.000001252 0.000001544 12 6 -0.000001429 -0.000000293 0.000000121 13 6 0.000000306 -0.000000109 -0.000000134 14 6 0.000000844 -0.000001334 -0.000001153 15 6 0.000002515 -0.000001054 -0.000001378 16 6 0.000000236 -0.000001770 -0.000001293 17 6 -0.000000522 -0.000002864 -0.000001835 18 6 -0.000000058 -0.000001573 -0.000001217 19 6 -0.000000096 0.000000988 0.000000971 20 6 -0.000000200 -0.000000900 -0.000000545 21 6 -0.000001030 -0.000001369 -0.000000814 22 6 -0.000001160 -0.000000686 -0.000000253 23 6 -0.000000242 0.000000437 0.000000357 24 6 0.000000622 0.000000927 0.000000370 25 6 0.000000557 0.000000286 -0.000000024 26 6 0.000000739 0.000000380 0.000000000 27 6 0.000001352 0.000001526 0.000000801 28 6 0.000001796 0.000001934 0.000000930 29 6 0.000001403 0.000001258 0.000000512 30 6 0.000000704 0.000000011 -0.000000047 31 6 0.000000382 -0.000000358 -0.000000406 32 1 -0.000003121 0.000003146 0.000003030 33 1 -0.000002172 0.000000889 0.000001298 34 1 0.000000517 0.000000496 0.000000220 35 1 0.000000482 -0.000002041 -0.000001495 36 1 -0.000000920 -0.000003515 -0.000002245 37 1 -0.000001641 -0.000002290 -0.000001205 38 1 -0.000001678 -0.000001127 -0.000000329 39 1 0.000001284 0.000001798 0.000000967 40 1 0.000001289 0.000000634 0.000000134 41 1 0.000001711 0.000002111 0.000001091 42 1 0.000001790 0.000001580 0.000000651 43 1 0.000000463 -0.000000575 -0.000000511 44 1 -0.000001872 -0.000001067 -0.000000190 45 1 -0.000001809 -0.000000733 -0.000000004 46 1 0.000002964 -0.000000321 -0.000000963 47 1 0.000002995 -0.000001896 -0.000002084 48 1 0.000002916 -0.000000809 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000052 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= 1.64D-11 DEPred=-5.00D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.77623070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 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0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.891388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974793 6.693972 2 9 0 -2.038126 10.787590 2.824717 3 9 0 2.440941 9.512462 0.035166 4 8 0 1.047966 8.396769 4.481098 5 7 0 1.087949 11.138986 5.108307 6 7 0 2.083368 10.848633 5.971067 7 7 0 2.747610 12.428226 4.491597 8 7 0 -0.526357 7.362086 6.472249 9 7 0 3.815194 4.285619 11.925232 10 6 0 3.051663 11.648970 5.561521 11 6 0 1.503443 12.072350 4.231495 12 6 0 -0.148075 10.400036 5.135559 13 6 0 -0.088707 9.166192 4.191894 14 6 0 -1.387573 8.313195 4.362779 15 6 0 -1.368404 7.090120 3.438880 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201039 7.295009 8.054204 18 6 0 -0.886085 7.039120 7.760471 19 6 0 3.019300 4.756725 11.220321 20 6 0 0.115067 6.461039 8.663560 21 6 0 -0.087283 6.431111 10.051186 22 6 0 0.859977 5.870676 10.893296 23 6 0 2.038729 5.334192 10.354922 24 6 0 2.256672 5.368005 8.970771 25 6 0 1.300301 5.927606 8.137034 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189587 9.340262 2.017447 28 6 0 1.330595 9.824672 0.724674 29 6 0 0.366470 10.621251 0.122431 30 6 0 -0.777356 10.936648 0.850035 31 6 0 -0.915588 10.450054 2.140771 32 1 0 4.011467 11.675329 6.058951 33 1 0 0.873583 12.455471 3.441217 34 1 0 0.878917 7.970453 5.343519 35 1 0 -2.246653 8.942986 4.115822 36 1 0 -2.738718 7.101020 8.971621 37 1 0 -0.983925 6.867211 10.480748 38 1 0 0.701014 5.852547 11.966629 39 1 0 3.171266 4.953733 8.558871 40 1 0 1.460927 5.950259 7.064516 41 1 0 1.965237 8.729724 2.462908 42 1 0 0.512650 10.983702 -0.889365 43 1 0 -1.563613 11.555349 0.430270 44 1 0 -0.969560 11.061134 4.855781 45 1 0 -0.295165 10.072930 6.166296 46 1 0 -0.483393 6.483234 3.642199 47 1 0 -2.259515 6.476105 3.593538 48 1 0 -1.340547 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240706 4.790769 0.000000 5 N 5.404237 3.887236 5.496629 2.813315 0.000000 6 N 5.880679 5.185552 6.094927 3.050197 1.348895 7 N 7.594311 5.326673 5.334370 4.375105 2.190194 8 N 2.554237 5.227237 7.407093 2.741121 4.327966 9 N 9.347171 12.623643 13.060710 8.942832 10.043753 10 C 7.166399 5.842775 5.956363 3.969751 2.078860 11 C 6.565022 4.021485 5.004110 3.712096 1.346330 12 C 4.052359 3.010396 5.788334 2.423202 1.440328 13 C 4.016550 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745347 3.807494 5.653682 2.938094 5.021351 16 C 1.737269 4.195225 7.175796 2.927356 4.236828 17 C 1.715935 6.290643 9.527332 4.953483 5.854221 18 C 2.542637 6.303958 8.767375 4.042035 5.266847 19 C 8.187103 11.508043 12.167959 7.909058 9.045445 20 C 3.981205 7.579404 9.442990 4.702163 5.955628 21 C 4.702655 8.660632 10.779949 6.014855 6.926565 22 C 6.077075 9.883168 11.561187 6.894401 7.827717 23 C 6.762002 10.152058 11.140785 6.697970 7.882042 24 C 6.290518 9.251550 9.851677 5.549013 7.041929 25 C 4.973161 7.936324 8.932666 4.418858 6.031314 26 C 5.250955 2.377754 3.626516 2.353828 2.971197 27 C 6.422947 3.628302 2.350528 2.641933 3.577590 28 C 7.600969 4.084810 1.343788 4.028586 4.582852 29 C 7.841917 3.621063 2.353818 4.940722 5.064340 30 C 6.917149 2.347579 3.612445 4.792432 4.653298 31 C 5.584534 1.357130 4.071725 3.680850 3.646239 32 H 7.950032 6.917075 6.590185 4.692644 3.120632 33 H 6.755088 3.411737 4.766456 4.193426 2.135012 34 H 4.103582 4.773862 5.744243 0.976776 3.184120 35 H 2.854103 2.261194 6.240962 3.359508 4.114245 36 H 2.453039 7.201809 10.606798 6.015209 6.773016 37 H 4.428904 8.665767 11.306514 6.516435 7.169647 38 H 6.780367 10.743933 12.600879 7.913698 8.667914 39 H 7.116239 9.698049 9.693757 5.743790 7.382679 40 H 4.909277 7.322502 7.941126 3.581898 5.557765 41 H 6.564034 4.515821 2.594784 2.241727 3.684062 42 H 8.880977 4.509914 2.595691 5.985036 6.027201 43 H 7.355700 2.558905 4.512865 5.762481 5.393345 44 H 4.124470 2.311251 6.104771 3.362980 2.074409 45 H 3.460577 3.835987 6.737296 2.730093 2.041768 46 H 4.225126 4.648973 5.544244 2.590450 5.127827 47 H 3.521547 4.385088 6.631423 3.926340 5.936539 48 H 4.645034 3.482841 4.929887 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383818 6.348829 0.000000 9 N 9.029090 11.077036 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762107 0.000000 11 C 2.204519 1.319944 5.597111 11.187983 2.084516 12 C 2.424593 3.593499 3.340505 9.959581 3.461156 13 C 3.273221 4.333057 2.940468 9.943085 4.231074 14 C 4.589387 5.835223 2.469041 10.024014 5.680774 15 C 5.696764 6.822402 3.159800 10.332138 6.695200 16 C 4.677204 6.377216 1.303263 8.881318 5.934405 17 C 5.943387 7.970647 2.304699 7.761208 7.263698 18 C 5.150923 7.275420 1.375945 6.857772 6.449182 19 C 8.095800 10.207913 6.473313 1.162879 8.917740 20 C 5.511326 7.742279 2.454619 5.390909 6.720183 21 C 6.393247 8.655117 3.724015 4.831616 7.565456 22 C 7.106693 9.356623 4.867430 3.508648 8.162107 23 C 7.044803 9.230733 5.076137 2.592529 7.992443 24 C 6.250244 8.375605 4.238423 3.511323 7.190655 25 C 5.433334 7.592231 2.857607 4.834383 6.514179 26 C 3.988636 4.244571 4.400543 11.270059 4.569793 27 C 4.324943 4.252572 5.167486 11.428361 4.621462 28 C 5.398130 4.793343 6.522823 12.739970 5.448416 29 C 6.099671 5.293826 7.193017 13.832572 6.152249 30 C 5.866554 5.283101 6.667067 13.710860 6.112846 31 C 4.880960 4.781064 5.333737 12.494648 5.373827 32 H 2.099694 2.149602 6.274291 9.437139 1.081367 33 H 3.231972 2.148492 6.090120 12.139937 3.144864 34 H 3.182522 4.908109 1.902351 8.094361 4.277831 35 H 5.081585 6.101703 3.318345 10.928126 6.122463 36 H 6.804443 8.862818 3.348067 7.720367 8.114255 37 H 6.752573 8.984385 4.064767 5.637615 7.959270 38 H 7.925815 10.163869 5.828667 3.486416 8.952624 39 H 6.529173 8.519991 4.881246 3.491907 7.336525 40 H 5.057384 7.087985 2.508652 5.651563 6.104485 41 H 4.100111 4.290292 4.914600 10.616402 4.393600 42 H 7.039241 6.003036 8.269764 14.831892 6.964417 43 H 6.670858 5.986897 7.427306 14.625823 6.902121 44 H 3.257205 3.977301 4.061078 10.898560 4.124785 45 H 2.509432 4.196488 2.737834 9.140754 3.748454 46 H 5.573922 6.819369 2.963682 9.587283 6.547156 47 H 6.605473 7.829787 3.475022 10.541226 7.670730 48 H 6.033845 6.809995 4.161060 11.277628 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152571 4.730152 4.783378 3.914721 4.694302 18 C 6.595219 4.327883 4.230246 3.663204 4.348721 19 C 10.230341 8.882767 8.860129 8.893531 9.232957 20 C 7.284065 5.294500 5.230217 4.917838 5.467514 21 C 8.259709 6.318184 6.466217 6.131147 6.767433 22 C 9.124385 7.394782 7.527895 7.325642 7.875344 23 C 9.120618 7.595172 7.562613 7.517964 7.907179 24 C 8.244777 6.768530 6.539472 6.571778 6.834375 25 C 7.283706 5.577568 5.289792 5.211592 5.526850 26 C 3.187779 2.501882 1.520215 2.534914 3.003671 27 C 3.530554 3.554586 2.528351 3.632796 3.691467 28 C 4.168900 4.687581 3.803897 4.786315 4.704177 29 C 4.503643 5.044318 4.345678 5.136569 5.145630 30 C 4.233926 4.364592 3.844057 4.426539 4.674103 31 C 3.585343 3.091979 2.557175 3.118695 3.630328 32 H 3.128483 4.447563 5.156850 6.582597 7.538695 33 H 1.080761 2.852962 3.508401 4.808384 5.814938 34 H 4.295601 2.645909 1.921543 2.493251 3.074587 35 H 4.885645 2.750798 2.170792 1.093454 2.159325 36 H 8.073342 5.684216 5.842369 4.953421 5.699921 37 H 8.504918 6.461466 6.755472 6.299472 7.055878 38 H 9.958019 8.250098 8.488251 8.260479 8.862087 39 H 8.496029 7.238735 6.887867 7.048133 7.168476 40 H 6.745948 5.109822 4.582090 4.582227 4.738104 41 H 3.809765 3.794614 2.720034 3.876125 3.841092 42 H 5.328229 6.089083 5.429933 6.190919 6.118174 43 H 4.911561 5.047598 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033516 2.501027 3.717702 1.402621 22 C 5.972022 4.411234 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217205 6.712439 27 C 4.871201 7.219545 6.525794 10.442679 7.322249 28 C 6.131966 8.520190 7.885138 11.776859 8.707321 29 C 6.577224 8.976024 8.528786 12.829393 9.503760 30 C 5.863393 8.196856 7.934524 12.654994 9.048683 31 C 4.511671 6.824615 6.573915 11.416460 7.715003 32 H 6.717558 7.858974 6.955258 8.688568 7.011044 33 H 5.681827 7.573857 7.147673 11.152993 7.986327 34 H 2.438422 4.158145 3.134369 7.031791 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492740 1.080919 2.214264 6.611137 2.940844 37 H 4.824675 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892628 7.118908 6.249188 9.674092 6.856978 42 H 7.645509 10.047785 9.609154 13.845686 10.576905 43 H 6.507029 8.756779 8.636389 13.551737 9.826344 44 H 3.372592 5.092165 4.961934 9.806322 6.069306 45 H 2.548819 3.861787 3.477727 8.049279 4.410258 46 H 2.756493 4.803652 4.175085 8.525117 5.056948 47 H 2.704896 4.535588 4.423418 9.433450 5.598571 48 H 3.435119 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961581 7.862377 6.660561 27 C 8.639127 9.535584 9.288871 8.078751 7.007697 28 C 10.025490 10.920460 10.649298 9.419003 8.374432 29 C 10.786257 11.782319 11.638441 10.462437 9.334677 30 C 10.268264 11.367147 11.386867 10.303469 9.083364 31 C 8.911378 10.036435 10.117920 9.085118 7.830572 32 H 7.761412 8.185156 7.909304 7.165218 6.686192 33 H 8.994880 9.944505 9.993473 9.095113 8.052689 34 H 5.046310 5.933755 5.780069 4.672035 3.486332 35 H 6.797127 8.063770 8.385360 7.525355 6.151710 36 H 2.940126 4.261124 5.278181 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190142 8.970351 8.591794 7.330646 6.363152 42 H 11.865145 12.848921 12.675957 11.480416 10.375951 43 H 10.999972 12.151717 12.254729 11.216861 9.963318 44 H 7.014824 8.169434 8.490478 7.730035 6.501692 45 H 5.329018 6.429450 6.741461 6.042622 4.859324 46 H 6.421428 7.399884 7.262372 6.094701 4.867630 47 H 6.813357 7.961422 8.092909 7.109041 5.797973 48 H 7.821817 8.914313 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250322 7.045520 7.114160 33 H 3.003859 3.439695 3.809143 3.825685 3.427338 34 H 3.193489 3.610491 4.997586 5.877847 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098645 36 H 7.272077 8.294958 9.591127 10.017104 9.193429 37 H 8.274159 9.081167 10.453925 11.100050 10.457228 38 H 9.982897 10.554103 11.939669 12.772528 12.313096 39 H 8.090889 8.121509 9.406846 10.543299 10.526777 40 H 5.850896 6.085939 7.431127 8.438515 8.276096 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887289 4.937921 4.012285 45 H 3.452595 4.467016 5.684714 6.104647 5.407508 46 H 3.330280 3.687993 4.792464 5.498565 5.264551 47 H 4.011965 4.752238 5.686138 6.010542 5.442431 48 H 2.666320 3.208604 3.972330 4.292072 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904164 4.871772 0.000000 35 H 2.818477 7.099685 4.746422 3.496033 0.000000 36 H 7.823065 8.658692 8.503189 5.196761 5.216680 37 H 9.077260 8.223395 9.177907 5.574805 6.812900 38 H 10.968043 8.931100 10.784759 6.955772 8.937266 39 H 9.386369 7.220484 9.367272 4.969300 8.062795 40 H 7.080907 6.347664 7.469341 2.716938 5.603335 41 H 3.370826 5.078895 4.003747 3.170884 4.529639 42 H 3.392104 7.810196 4.588062 6.932724 6.068787 43 H 2.137154 7.923255 3.976927 6.554193 4.568838 44 H 2.783453 5.160957 2.709675 3.634152 2.581678 45 H 4.090476 4.596334 3.803751 2.544768 3.047872 46 H 4.263419 7.280269 6.127756 2.638598 3.063296 47 H 4.439475 8.510899 6.752208 3.891691 2.521596 48 H 3.086876 7.768241 5.615348 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743699 10.009851 7.271408 5.399495 42 H 11.085381 12.184609 13.843439 11.519458 9.460391 43 H 9.704463 11.105259 13.066678 11.492369 9.196635 44 H 5.979345 7.016370 8.971308 8.255886 6.075099 45 H 4.761623 5.418997 7.242091 6.629233 4.570239 46 H 5.819870 6.867585 8.431887 6.314235 3.971989 47 H 5.435433 7.015251 8.902933 7.514354 5.115261 48 H 6.733477 8.114480 9.912033 8.024168 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933771 4.492471 0.000000 45 H 4.541883 7.159917 6.058756 1.774487 0.000000 46 H 3.526079 6.463852 6.099977 4.760915 4.392313 47 H 4.919925 6.935399 6.024057 4.927446 4.838895 48 H 3.562828 5.198341 4.597864 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694619699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150850387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 -0.000000272 -0.000003278 -0.000002217 2 9 -0.000000341 -0.000001572 -0.000000862 3 9 0.000002479 0.000003093 0.000001560 4 8 0.000000751 0.000000677 0.000000562 5 7 -0.000002081 0.000000578 0.000001146 6 7 -0.000002390 0.000001589 0.000001641 7 7 -0.000002692 0.000002387 0.000002409 8 7 0.000000331 -0.000000926 -0.000000924 9 7 -0.000000298 0.000001661 0.000001202 10 6 -0.000002930 0.000002306 0.000002350 11 6 -0.000002427 0.000001393 0.000001562 12 6 -0.000001481 -0.000000403 0.000000091 13 6 0.000000155 -0.000000111 -0.000000112 14 6 0.000000878 -0.000001246 -0.000001119 15 6 0.000002560 -0.000001057 -0.000001382 16 6 0.000000520 -0.000001667 -0.000001319 17 6 -0.000000562 -0.000002809 -0.000001866 18 6 -0.000000129 -0.000001619 -0.000001044 19 6 -0.000000186 0.000001082 0.000000888 20 6 -0.000000143 -0.000000931 -0.000000630 21 6 -0.000001009 -0.000001422 -0.000000700 22 6 -0.000001023 -0.000000761 -0.000000243 23 6 -0.000000256 0.000000438 0.000000289 24 6 0.000000620 0.000000931 0.000000498 25 6 0.000000672 0.000000259 0.000000044 26 6 0.000000624 0.000000334 0.000000113 27 6 0.000001511 0.000001536 0.000000626 28 6 0.000001792 0.000001966 0.000000922 29 6 0.000001532 0.000001192 0.000000469 30 6 0.000000781 0.000000061 -0.000000255 31 6 0.000000278 -0.000000361 -0.000000254 32 1 -0.000003218 0.000003143 0.000002980 33 1 -0.000002293 0.000000979 0.000001141 34 1 0.000000615 0.000000529 0.000000201 35 1 0.000000446 -0.000001945 -0.000001548 36 1 -0.000000936 -0.000003530 -0.000002235 37 1 -0.000001680 -0.000002308 -0.000001180 38 1 -0.000001692 -0.000001143 -0.000000368 39 1 0.000001233 0.000001847 0.000000983 40 1 0.000001293 0.000000649 0.000000129 41 1 0.000001669 0.000002138 0.000001044 42 1 0.000001771 0.000001582 0.000000671 43 1 0.000000427 -0.000000551 -0.000000507 44 1 -0.000001918 -0.000000975 -0.000000314 45 1 -0.000001840 -0.000000723 -0.000000077 46 1 0.000002949 -0.000000323 -0.000000973 47 1 0.000002990 -0.000001886 -0.000002079 48 1 0.000002919 -0.000000800 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001491 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 0.000000049 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= 1.91D-11 DEPred=-5.89D-12 R=-3.24D+00 Trust test=-3.24D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.52562547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87300 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00000 0.00000 -3.04850 D13 0.09834 0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 0.00000 0.00000 -1.57562 D15 2.56755 0.00000 0.00000 0.00000 0.00000 2.56755 D16 0.51698 -0.00000 0.00000 0.00000 0.00000 0.51698 D17 1.45052 -0.00000 0.00000 0.00000 0.00000 1.45052 D18 -0.68949 0.00000 0.00000 0.00000 0.00000 -0.68949 D19 -2.74007 -0.00000 0.00000 0.00000 0.00000 -2.74006 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D25 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D28 0.01449 0.00000 0.00000 -0.00000 -0.00000 0.01449 D29 -3.13913 -0.00000 0.00000 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0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-5.191031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974782 6.693968 2 9 0 -2.038125 10.787592 2.824722 3 9 0 2.440934 9.512458 0.035159 4 8 0 1.047964 8.396765 4.481096 5 7 0 1.087956 11.138979 5.108309 6 7 0 2.083370 10.848622 5.971072 7 7 0 2.747627 12.428209 4.491602 8 7 0 -0.526358 7.362092 6.472250 9 7 0 3.815201 4.285637 11.925235 10 6 0 3.051671 11.648951 5.561529 11 6 0 1.503458 12.072341 4.231498 12 6 0 -0.148072 10.400036 5.135556 13 6 0 -0.088708 9.166191 4.191893 14 6 0 -1.387576 8.313198 4.362779 15 6 0 -1.368412 7.090124 3.438879 16 6 0 -1.515886 7.867166 5.790907 17 6 0 -2.201044 7.294999 8.054200 18 6 0 -0.886087 7.039119 7.760470 19 6 0 3.019305 4.756740 11.220323 20 6 0 0.115067 6.461042 8.663560 21 6 0 -0.087293 6.431096 10.051184 22 6 0 0.859969 5.870665 10.893295 23 6 0 2.038732 5.334202 10.354924 24 6 0 2.256684 5.368032 8.970775 25 6 0 1.300311 5.927629 8.137036 26 6 0 0.048402 9.649376 2.757046 27 6 0 1.189584 9.340260 2.017444 28 6 0 1.330589 9.824670 0.724670 29 6 0 0.366465 10.621251 0.122430 30 6 0 -0.777359 10.936650 0.850037 31 6 0 -0.915590 10.450055 2.140773 32 1 0 4.011474 11.675305 6.058961 33 1 0 0.873603 12.455465 3.441217 34 1 0 0.878916 7.970453 5.343519 35 1 0 -2.246654 8.942992 4.115825 36 1 0 -2.738724 7.101004 8.971615 37 1 0 -0.983944 6.867179 10.480745 38 1 0 0.701000 5.852523 11.966627 39 1 0 3.171286 4.953777 8.558876 40 1 0 1.460945 5.950294 7.064520 41 1 0 1.965234 8.729719 2.462902 42 1 0 0.512644 10.983703 -0.889366 43 1 0 -1.563616 11.555353 0.430273 44 1 0 -0.969552 11.061139 4.855773 45 1 0 -0.295169 10.072933 6.166293 46 1 0 -0.483403 6.483235 3.642195 47 1 0 -2.259525 6.476112 3.593538 48 1 0 -1.340557 7.402899 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240704 4.790772 0.000000 5 N 5.404247 3.887238 5.496632 2.813314 0.000000 6 N 5.880684 5.185553 6.094937 3.050196 1.348895 7 N 7.594321 5.326681 5.334374 4.375100 2.190194 8 N 2.554236 5.227232 7.407094 2.741119 4.327958 9 N 9.347172 12.623636 13.060711 8.942828 10.043737 10 C 7.166404 5.842780 5.956372 3.969747 2.078860 11 C 6.565035 4.021493 5.004110 3.712093 1.346330 12 C 4.052371 3.010391 5.788333 2.423203 1.440328 13 C 4.016554 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439844 3.830027 15 C 3.745339 3.807489 5.653682 2.938095 5.021351 16 C 1.737269 4.195221 7.175796 2.927355 4.236826 17 C 1.715935 6.290643 9.527334 4.953484 5.854227 18 C 2.542637 6.303955 8.767377 4.042034 5.266845 19 C 8.187103 11.508036 12.167960 7.909055 9.045430 20 C 3.981206 7.579400 9.442992 4.702162 5.955621 21 C 4.702655 8.660633 10.779957 6.014860 6.926571 22 C 6.077075 9.883167 11.561194 6.894404 7.827719 23 C 6.762003 10.152052 11.140787 6.697967 7.882029 24 C 6.290519 9.251539 9.851672 5.549003 7.041903 25 C 4.973162 7.936314 8.932661 4.418847 6.031290 26 C 5.250958 2.377753 3.626516 2.353828 2.971200 27 C 6.422949 3.628301 2.350528 2.641936 3.577592 28 C 7.600971 4.084810 1.343788 4.028589 4.582856 29 C 7.841919 3.621063 2.353818 4.940724 5.064344 30 C 6.917150 2.347579 3.612445 4.792433 4.653302 31 C 5.584537 1.357130 4.071725 3.680850 3.646242 32 H 7.950035 6.917079 6.590197 4.692640 3.120632 33 H 6.755104 3.411748 4.766450 4.193423 2.135012 34 H 4.103584 4.773860 5.744246 0.976776 3.184113 35 H 2.854104 2.261190 6.240962 3.359508 4.114244 36 H 2.453039 7.201810 10.606800 6.015211 6.773024 37 H 4.428905 8.665774 11.306527 6.516446 7.169666 38 H 6.780368 10.743935 12.600890 7.913704 8.667923 39 H 7.116240 9.698035 9.693747 5.743774 7.382642 40 H 4.909278 7.322488 7.941114 3.581878 5.557727 41 H 6.564037 4.515820 2.594784 2.241730 3.684064 42 H 8.880978 4.509914 2.595691 5.985038 6.027205 43 H 7.355702 2.558906 4.512865 5.762481 5.393349 44 H 4.124490 2.311243 6.104764 3.362981 2.074409 45 H 3.460585 3.835978 6.737298 2.730097 2.041769 46 H 4.225119 4.648969 5.544244 2.590451 5.127827 47 H 3.521534 4.385084 6.631423 3.926341 5.936538 48 H 4.645027 3.482836 4.929887 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383806 6.348818 0.000000 9 N 9.029068 11.077007 7.618973 0.000000 10 C 1.321310 1.358097 5.657638 9.762076 0.000000 11 C 2.204519 1.319944 5.597104 11.187963 2.084516 12 C 2.424593 3.593499 3.340502 9.959575 3.461156 13 C 3.273221 4.333057 2.940466 9.943082 4.231073 14 C 4.589384 5.835222 2.469042 10.024015 5.680772 15 C 5.696763 6.822401 3.159805 10.332146 6.695198 16 C 4.677198 6.377214 1.303263 8.881318 5.934399 17 C 5.943388 7.970652 2.304699 7.761210 7.263699 18 C 5.150915 7.275414 1.375945 6.857772 6.449173 19 C 8.095779 10.207886 6.473313 1.162879 8.917711 20 C 5.511313 7.742266 2.454619 5.390909 6.720167 21 C 6.393248 8.655119 3.724017 4.831616 7.565455 22 C 7.106690 9.356618 4.867432 3.508648 8.162100 23 C 7.044783 9.230710 5.076138 2.592529 7.992417 24 C 6.250210 8.375566 4.238422 3.511323 7.190612 25 C 5.433300 7.592197 2.857606 4.834383 6.514140 26 C 3.988640 4.244575 4.400541 11.270056 4.569798 27 C 4.324950 4.252574 5.167486 11.428360 4.621468 28 C 5.398138 4.793349 6.522823 12.739970 5.448424 29 C 6.099679 5.293836 7.193015 13.832570 6.152260 30 C 5.866560 5.283112 6.667065 13.710857 6.112855 31 C 4.880964 4.781072 5.333734 12.494644 5.373833 32 H 2.099694 2.149602 6.274275 9.437101 1.081367 33 H 3.231973 2.148492 6.090115 12.139919 3.144864 34 H 3.182513 4.908098 1.902349 8.094357 4.277819 35 H 5.081582 6.101704 3.318344 10.928126 6.122461 36 H 6.804446 8.862826 3.348067 7.720369 8.114258 37 H 6.752588 8.984403 4.064770 5.637615 7.959285 38 H 7.925820 10.163873 5.828669 3.486415 8.952626 39 H 6.529126 8.519937 4.881245 3.491907 7.336467 40 H 5.057337 7.087936 2.508650 5.651562 6.104431 41 H 4.100118 4.290290 4.914602 10.616402 4.393603 42 H 7.039250 6.003047 8.269763 14.831890 6.964428 43 H 6.670864 5.986909 7.427303 14.625819 6.902131 44 H 3.257205 3.977301 4.061080 10.898558 4.124785 45 H 2.509433 4.196489 2.737831 9.140752 3.748455 46 H 5.573921 6.819366 2.963688 9.587293 6.547153 47 H 6.605471 7.829786 3.475027 10.541236 7.670727 48 H 6.033846 6.809997 4.161064 11.277635 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952259 2.506223 1.501652 2.481447 17 C 7.152579 4.730161 4.783381 3.914721 4.694298 18 C 6.595217 4.327886 4.230247 3.663205 4.348723 19 C 10.230322 8.882762 8.860126 8.893532 9.232964 20 C 7.284057 5.294500 5.230216 4.917839 5.467518 21 C 8.259715 6.318194 6.466223 6.131150 6.767435 22 C 9.124385 7.394789 7.527899 7.325644 7.875347 23 C 9.120602 7.595168 7.562611 7.517965 7.907185 24 C 8.244747 6.768517 6.539463 6.571777 6.834383 25 C 7.283679 5.577555 5.289783 5.211592 5.526858 26 C 3.187782 2.501881 1.520215 2.534913 3.003669 27 C 3.530555 3.554585 2.528351 3.632796 3.691467 28 C 4.168902 4.687580 3.803897 4.786315 4.704176 29 C 4.503649 5.044316 4.345678 5.136568 5.145628 30 C 4.233934 4.364589 3.844057 4.426537 4.674100 31 C 3.585350 3.091976 2.557174 3.118693 3.630325 32 H 3.128483 4.447563 5.156848 6.582593 7.538693 33 H 1.080761 2.852962 3.508402 4.808387 5.814939 34 H 4.295594 2.645907 1.921543 2.493253 3.074592 35 H 4.885647 2.750795 2.170792 1.093455 2.159325 36 H 8.073352 5.684227 5.842373 4.953421 5.699916 37 H 8.504938 6.461486 6.755484 6.299476 7.055877 38 H 9.958027 8.250111 8.488258 8.260482 8.862088 39 H 8.495987 7.238715 6.887853 7.048131 7.168487 40 H 6.745908 5.109798 4.582073 4.582225 4.738116 41 H 3.809762 3.794615 2.720036 3.876127 3.841093 42 H 5.328235 6.089081 5.429933 6.190918 6.118172 43 H 4.911570 5.047594 4.693957 5.099722 5.387771 44 H 2.743725 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746394 4.181840 46 H 5.960956 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759572 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720224 10.217202 6.712439 27 C 4.871201 7.219548 6.525795 10.442678 7.322250 28 C 6.131966 8.520192 7.885139 11.776859 8.707322 29 C 6.577223 8.976025 8.528787 12.829392 9.503760 30 C 5.863392 8.196857 7.934523 12.654991 9.048682 31 C 4.511669 6.824617 6.573914 11.416456 7.715001 32 H 6.717551 7.858972 6.955246 8.688532 7.011025 33 H 5.681830 7.573867 7.147674 11.152977 7.986323 34 H 2.438422 4.158146 3.134369 7.031788 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882002 4.631239 2.673055 3.409293 40 H 3.762712 4.024656 2.679261 4.596059 2.151553 41 H 4.892629 7.118912 6.249191 9.674092 6.856981 42 H 7.645508 10.047786 9.609154 13.845685 10.576906 43 H 6.507027 8.756779 8.636388 13.551733 9.826342 44 H 3.372599 5.092182 4.961942 9.806321 6.069311 45 H 2.548818 3.861796 3.477731 8.049278 4.410261 46 H 2.756492 4.803648 4.175087 8.525127 5.056953 47 H 2.704895 4.535581 4.423418 9.433459 5.598575 48 H 3.435119 5.728400 5.400113 10.195731 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007544 8.961578 7.862369 6.660553 27 C 8.639134 9.535590 9.288871 8.078744 7.007690 28 C 10.025497 10.920465 10.649298 9.418997 8.374426 29 C 10.786263 11.782324 11.638440 10.462430 9.334670 30 C 10.268268 11.367150 11.386864 10.303461 9.083357 31 C 8.911382 10.036437 10.117917 9.085109 7.830564 32 H 7.761408 8.185146 7.909272 7.165168 6.686148 33 H 8.994888 9.944508 9.993460 9.095088 8.052666 34 H 5.046315 5.933758 5.780066 4.672026 3.486322 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940125 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190151 8.970358 8.591795 7.330641 6.363146 42 H 11.865150 12.848926 12.675956 11.480410 10.375945 43 H 10.999976 12.151719 12.254726 11.216853 9.963310 44 H 7.014840 8.169445 8.490479 7.730026 6.501683 45 H 5.329031 6.429460 6.741461 6.042613 4.859314 46 H 6.421430 7.399888 7.262381 6.094712 4.867641 47 H 6.813355 7.961423 8.092917 7.109055 5.797986 48 H 7.821819 8.914317 8.894382 7.769389 6.492923 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541928 5.454298 6.250332 7.045532 7.114171 33 H 3.003861 3.439692 3.809140 3.825687 3.427344 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272080 8.294960 9.591129 10.017106 9.193431 37 H 8.274170 9.081180 10.453938 11.100061 10.457238 38 H 9.982904 10.554112 11.939679 12.772536 12.313102 39 H 8.090876 8.121497 9.406834 10.543287 10.526764 40 H 5.850881 6.085925 7.431115 8.438503 8.276083 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959723 4.887281 4.937912 4.012276 45 H 3.452594 4.467018 5.684714 6.104645 5.407503 46 H 3.330278 3.687993 4.792463 5.498563 5.264548 47 H 4.011964 4.752238 5.686138 6.010540 5.442428 48 H 2.666318 3.208604 3.972329 4.292070 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413220 0.000000 33 H 2.985638 4.160225 0.000000 34 H 4.430154 4.904151 4.871767 0.000000 35 H 2.818475 7.099682 4.746427 3.496034 0.000000 36 H 7.823067 8.658693 8.503203 5.196762 5.216680 37 H 9.077269 8.223408 9.177928 5.574814 6.812903 38 H 10.968048 8.931100 10.784769 6.955777 8.937268 39 H 9.386355 7.220417 9.367235 4.969287 8.062792 40 H 7.080893 6.347605 7.469306 2.716918 5.603332 41 H 3.370826 5.078899 4.003741 3.170888 4.529640 42 H 3.392104 7.810210 4.588064 6.932726 6.068786 43 H 2.137154 7.923266 3.976936 6.554193 4.568836 44 H 2.783444 5.160958 2.709674 3.634153 2.581677 45 H 4.090471 4.596335 3.803751 2.544770 3.047865 46 H 4.263415 7.280265 6.127755 2.638605 3.063296 47 H 4.439472 8.510896 6.752211 3.891696 2.521596 48 H 3.086873 7.768241 5.615350 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743713 10.009862 7.271396 5.399481 42 H 11.085382 12.184620 13.843448 11.519447 9.460379 43 H 9.704464 11.105268 13.066683 11.492357 9.196623 44 H 5.979364 7.016396 8.971325 8.255869 6.075081 45 H 4.761634 5.419019 7.242106 6.629217 4.570219 46 H 5.819865 6.867585 8.431891 6.314249 3.972005 47 H 5.435423 7.015245 8.902931 7.514372 5.115280 48 H 6.733472 8.114481 9.912035 8.024178 5.638488 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446832 5.933761 4.492461 0.000000 45 H 4.541888 7.159915 6.058749 1.774487 0.000000 46 H 3.526080 6.463850 6.099973 4.760915 4.392315 47 H 4.919926 6.935397 6.024054 4.927447 4.838892 48 H 3.562830 5.198339 4.597860 4.426217 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696623058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152853772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2849 1477. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2247 849. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000288 -0.000003192 -0.000002192 2 9 -0.000000375 -0.000001485 -0.000001101 3 9 0.000002536 0.000003094 0.000001521 4 8 0.000000700 0.000001031 0.000000275 5 7 -0.000002192 0.000000882 0.000001059 6 7 -0.000002403 0.000001293 0.000001521 7 7 -0.000002976 0.000002356 0.000002464 8 7 0.000000439 -0.000001057 -0.000000683 9 7 -0.000000234 0.000001638 0.000001257 10 6 -0.000002749 0.000002539 0.000002392 11 6 -0.000002342 0.000001179 0.000001456 12 6 -0.000001440 -0.000000280 0.000000148 13 6 0.000000279 -0.000000075 -0.000000143 14 6 0.000000863 -0.000001327 -0.000001125 15 6 0.000002512 -0.000001070 -0.000001392 16 6 0.000000263 -0.000001785 -0.000001298 17 6 -0.000000509 -0.000002877 -0.000001842 18 6 -0.000000089 -0.000001577 -0.000001159 19 6 -0.000000359 0.000001148 0.000000738 20 6 -0.000000180 -0.000000901 -0.000000553 21 6 -0.000000993 -0.000001391 -0.000000766 22 6 -0.000001015 -0.000000749 -0.000000296 23 6 -0.000000184 0.000000401 0.000000408 24 6 0.000000607 0.000000913 0.000000529 25 6 0.000000606 0.000000259 0.000000016 26 6 0.000000767 0.000000362 0.000000035 27 6 0.000001347 0.000001529 0.000000803 28 6 0.000001832 0.000001917 0.000000912 29 6 0.000001419 0.000001258 0.000000498 30 6 0.000000684 0.000000031 -0.000000069 31 6 0.000000397 -0.000000371 -0.000000399 32 1 -0.000003175 0.000003136 0.000003019 33 1 -0.000002209 0.000000900 0.000001263 34 1 0.000000521 0.000000485 0.000000238 35 1 0.000000492 -0.000002050 -0.000001491 36 1 -0.000000920 -0.000003516 -0.000002246 37 1 -0.000001645 -0.000002283 -0.000001206 38 1 -0.000001683 -0.000001114 -0.000000379 39 1 0.000001237 0.000001813 0.000000969 40 1 0.000001282 0.000000631 0.000000125 41 1 0.000001707 0.000002113 0.000001085 42 1 0.000001787 0.000001582 0.000000649 43 1 0.000000458 -0.000000572 -0.000000513 44 1 -0.000001843 -0.000001078 -0.000000180 45 1 -0.000001803 -0.000000715 -0.000000009 46 1 0.000002961 -0.000000320 -0.000000965 47 1 0.000002997 -0.000001895 -0.000002085 48 1 0.000002916 -0.000000809 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001490 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 0.000000049 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= 9.55D-12 DEPred=-5.19D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.57443594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.005647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974798 6.693974 2 9 0 -2.038127 10.787588 2.824715 3 9 0 2.440944 9.512464 0.035168 4 8 0 1.047967 8.396771 4.481099 5 7 0 1.087946 11.138987 5.108308 6 7 0 2.083365 10.848636 5.971068 7 7 0 2.747606 12.428230 4.491598 8 7 0 -0.526357 7.362084 6.472248 9 7 0 3.815193 4.285614 11.925230 10 6 0 3.051659 11.648974 5.561523 11 6 0 1.503439 12.072352 4.231495 12 6 0 -0.148077 10.400036 5.135559 13 6 0 -0.088707 9.166192 4.191895 14 6 0 -1.387573 8.313193 4.362779 15 6 0 -1.368401 7.090118 3.438880 16 6 0 -1.515885 7.867163 5.790907 17 6 0 -2.201037 7.295014 8.054205 18 6 0 -0.886084 7.039121 7.760471 19 6 0 3.019299 4.756721 11.220319 20 6 0 0.115068 6.461039 8.663560 21 6 0 -0.087279 6.431118 10.051186 22 6 0 0.859981 5.870681 10.893296 23 6 0 2.038728 5.334189 10.354921 24 6 0 2.256668 5.367994 8.970769 25 6 0 1.300297 5.927597 8.137032 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189589 9.340264 2.017449 28 6 0 1.330597 9.824673 0.724675 29 6 0 0.366471 10.621251 0.122431 30 6 0 -0.777355 10.936647 0.850034 31 6 0 -0.915588 10.450053 2.140770 32 1 0 4.011463 11.675335 6.058953 33 1 0 0.873579 12.455471 3.441217 34 1 0 0.878917 7.970453 5.343519 35 1 0 -2.246653 8.942983 4.115820 36 1 0 -2.738715 7.101026 8.971624 37 1 0 -0.983917 6.867225 10.480749 38 1 0 0.701022 5.852559 11.966630 39 1 0 3.171258 4.953716 8.558868 40 1 0 1.460920 5.950244 7.064513 41 1 0 1.965239 8.729726 2.462910 42 1 0 0.512652 10.983702 -0.889364 43 1 0 -1.563613 11.555347 0.430268 44 1 0 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6.290642 9.527331 4.953482 5.854217 18 C 2.542637 6.303958 8.767374 4.042034 5.266846 19 C 8.187102 11.508044 12.167958 7.909058 9.045448 20 C 3.981205 7.579405 9.442989 4.702163 5.955628 21 C 4.702655 8.660631 10.779946 6.014852 6.926560 22 C 6.077075 9.883167 11.561184 6.894398 7.827714 23 C 6.762002 10.152059 11.140784 6.697970 7.882044 24 C 6.290518 9.251553 9.851678 5.549016 7.041937 25 C 4.973160 7.936327 8.932667 4.418861 6.031322 26 C 5.250953 2.377754 3.626516 2.353827 2.971197 27 C 6.422946 3.628302 2.350528 2.641933 3.577589 28 C 7.600968 4.084810 1.343788 4.028586 4.582852 29 C 7.841917 3.621063 2.353818 4.940722 5.064340 30 C 6.917148 2.347579 3.612445 4.792432 4.653298 31 C 5.584533 1.357130 4.071725 3.680850 3.646239 32 H 7.950027 6.917075 6.590185 4.692645 3.120632 33 H 6.755083 3.411736 4.766455 4.193425 2.135012 34 H 4.103580 4.773863 5.744242 0.976776 3.184121 35 H 2.854103 2.261195 6.240962 3.359508 4.114246 36 H 2.453039 7.201808 10.606797 6.015207 6.773011 37 H 4.428904 8.665763 11.306508 6.516430 7.169637 38 H 6.780367 10.743931 12.600874 7.913694 8.667907 39 H 7.116239 9.698054 9.693761 5.743795 7.382691 40 H 4.909276 7.322507 7.941131 3.581906 5.557779 41 H 6.564033 4.515821 2.594784 2.241726 3.684062 42 H 8.880977 4.509914 2.595691 5.985036 6.027201 43 H 7.355699 2.558905 4.512865 5.762481 5.393345 44 H 4.124464 2.311252 6.104772 3.362980 2.074409 45 H 3.460571 3.835989 6.737296 2.730092 2.041768 46 H 4.225129 4.648974 5.544244 2.590450 5.127827 47 H 3.521552 4.385089 6.631423 3.926340 5.936539 48 H 4.645036 3.482842 4.929887 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348830 0.000000 9 N 9.029094 11.077040 7.618972 0.000000 10 C 1.321310 1.358097 5.657654 9.762111 0.000000 11 C 2.204519 1.319944 5.597113 11.187987 2.084516 12 C 2.424593 3.593499 3.340506 9.959583 3.461156 13 C 3.273221 4.333058 2.940469 9.943086 4.231074 14 C 4.589387 5.835223 2.469041 10.024013 5.680775 15 C 5.696764 6.822402 3.159799 10.332135 6.695201 16 C 4.677204 6.377216 1.303263 8.881317 5.934405 17 C 5.943383 7.970643 2.304699 7.761208 7.263694 18 C 5.150922 7.275419 1.375945 6.857771 6.449181 19 C 8.095804 10.207916 6.473312 1.162879 8.917745 20 C 5.511326 7.742280 2.454619 5.390908 6.720184 21 C 6.393241 8.655111 3.724014 4.831616 7.565450 22 C 7.106689 9.356618 4.867430 3.508648 8.162102 23 C 7.044806 9.230736 5.076137 2.592529 7.992447 24 C 6.250255 8.375615 4.238423 3.511323 7.190666 25 C 5.433344 7.592241 2.857608 4.834383 6.514190 26 C 3.988636 4.244571 4.400543 11.270059 4.569794 27 C 4.324943 4.252572 5.167486 11.428360 4.621462 28 C 5.398129 4.793343 6.522823 12.739969 5.448415 29 C 6.099670 5.293826 7.193017 13.832571 6.152249 30 C 5.866553 5.283101 6.667068 13.710861 6.112846 31 C 4.880960 4.781064 5.333737 12.494649 5.373827 32 H 2.099694 2.149602 6.274293 9.437145 1.081367 33 H 3.231972 2.148492 6.090121 12.139940 3.144864 34 H 3.182523 4.908110 1.902351 8.094361 4.277833 35 H 5.081586 6.101703 3.318345 10.928126 6.122463 36 H 6.804438 8.862813 3.348067 7.720366 8.114249 37 H 6.752561 8.984373 4.064766 5.637615 7.959257 38 H 7.925808 10.163860 5.828666 3.486415 8.952615 39 H 6.529189 8.520007 4.881247 3.491906 7.336542 40 H 5.057401 7.088001 2.508653 5.651563 6.104502 41 H 4.100111 4.290292 4.914600 10.616400 4.393600 42 H 7.039241 6.003036 8.269764 14.831891 6.964416 43 H 6.670858 5.986897 7.427306 14.625824 6.902121 44 H 3.257205 3.977301 4.061079 10.898562 4.124785 45 H 2.509431 4.196488 2.737835 9.140755 3.748454 46 H 5.573922 6.819369 2.963680 9.587280 6.547156 47 H 6.605474 7.829787 3.475020 10.541223 7.670730 48 H 6.033845 6.809996 4.161059 11.277625 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952257 2.506223 1.501652 2.481448 17 C 7.152567 4.730148 4.783376 3.914721 4.694304 18 C 6.595218 4.327882 4.230245 3.663204 4.348721 19 C 10.230344 8.882768 8.860129 8.893530 9.232954 20 C 7.284065 5.294500 5.230217 4.917837 5.467513 21 C 8.259704 6.318179 6.466214 6.131146 6.767433 22 C 9.124381 7.394779 7.527893 7.325641 7.875343 23 C 9.120620 7.595173 7.562613 7.517964 7.907176 24 C 8.244785 6.768535 6.539475 6.571778 6.834371 25 C 7.283714 5.577574 5.289795 5.211593 5.526846 26 C 3.187778 2.501882 1.520215 2.534914 3.003671 27 C 3.530554 3.554586 2.528350 3.632796 3.691467 28 C 4.168899 4.687581 3.803897 4.786315 4.704177 29 C 4.503643 5.044318 4.345678 5.136569 5.145630 30 C 4.233926 4.364592 3.844057 4.426539 4.674103 31 C 3.585342 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156850 6.582598 7.538696 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295602 2.645909 1.921543 2.493251 3.074585 35 H 4.885645 2.750799 2.170793 1.093454 2.159325 36 H 8.073337 5.684211 5.842368 4.953422 5.699924 37 H 8.504908 6.461457 6.755467 6.299470 7.055879 38 H 9.958012 8.250093 8.488247 8.260478 8.862086 39 H 8.496043 7.238744 6.887872 7.048133 7.168472 40 H 6.745962 5.109832 4.582096 4.582228 4.738099 41 H 3.809764 3.794614 2.720034 3.876125 3.841092 42 H 5.328229 6.089083 5.429933 6.190919 6.118174 43 H 4.911561 5.047599 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746398 4.181841 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093167 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217205 6.712439 27 C 4.871201 7.219544 6.525793 10.442678 7.322249 28 C 6.131966 8.520189 7.885137 11.776858 8.707321 29 C 6.577224 8.976023 8.528786 12.829393 9.503759 30 C 5.863393 8.196855 7.934523 12.654994 9.048683 31 C 4.511671 6.824614 6.573915 11.416461 7.715003 32 H 6.717558 7.858970 6.955257 8.688573 7.011045 33 H 5.681827 7.573853 7.147672 11.152995 7.986327 34 H 2.438421 4.158143 3.134368 7.031792 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748181 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249187 9.674090 6.856977 42 H 7.645509 10.047784 9.609153 13.845686 10.576905 43 H 6.507029 8.756778 8.636389 13.551738 9.826344 44 H 3.372591 5.092161 4.961932 9.806323 6.069305 45 H 2.548819 3.861783 3.477725 8.049280 4.410258 46 H 2.756493 4.803654 4.175084 8.525114 5.056946 47 H 2.704896 4.535591 4.423418 9.433446 5.598570 48 H 3.435119 5.728405 5.400112 10.195721 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973711 9.007538 8.961581 7.862379 6.660564 27 C 8.639124 9.535581 9.288871 8.078753 7.007699 28 C 10.025487 10.920456 10.649297 9.419005 8.374434 29 C 10.786254 11.782316 11.638441 10.462439 9.334679 30 C 10.268261 11.367145 11.386867 10.303472 9.083367 31 C 8.911376 10.036433 10.117921 9.085120 7.830575 32 H 7.761406 8.185152 7.909308 7.165230 6.686204 33 H 8.994875 9.944502 9.993475 9.095120 8.052696 34 H 5.046308 5.933753 5.780069 4.672037 3.486335 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190138 8.970347 8.591793 7.330648 6.363154 42 H 11.865142 12.848918 12.675956 11.480418 10.375953 43 H 10.999971 12.151715 12.254730 11.216864 9.963320 44 H 7.014820 8.169431 8.490480 7.730040 6.501696 45 H 5.329014 6.429447 6.741462 6.042628 4.859330 46 H 6.421427 7.399882 7.262369 6.094696 4.867626 47 H 6.813358 7.961422 8.092906 7.109036 5.797968 48 H 7.821816 8.914312 8.894374 7.769377 6.492913 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250322 7.045520 7.114160 33 H 3.003859 3.439694 3.809142 3.825684 3.427337 34 H 3.193489 3.610490 4.997585 5.877847 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098645 36 H 7.272076 8.294956 9.591126 10.017104 9.193429 37 H 8.274154 9.081162 10.453920 11.100045 10.457223 38 H 9.982893 10.554098 11.939665 12.772524 12.313092 39 H 8.090894 8.121513 9.406850 10.543303 10.526781 40 H 5.850902 6.085944 7.431132 8.438520 8.276101 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887290 4.937923 4.012287 45 H 3.452595 4.467016 5.684714 6.104647 5.407508 46 H 3.330280 3.687994 4.792464 5.498565 5.264551 47 H 4.011965 4.752238 5.686139 6.010542 5.442431 48 H 2.666320 3.208604 3.972330 4.292073 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985630 4.160225 0.000000 34 H 4.430154 4.904166 4.871773 0.000000 35 H 2.818477 7.099685 4.746421 3.496033 0.000000 36 H 7.823064 8.658686 8.503185 5.196759 5.216680 37 H 9.077255 8.223382 9.177897 5.574800 6.812899 38 H 10.968040 8.931091 10.784753 6.955769 8.937266 39 H 9.386373 7.220504 9.367284 4.969305 8.062796 40 H 7.080912 6.347683 7.469352 2.716945 5.603336 41 H 3.370826 5.078895 4.003746 3.170883 4.529639 42 H 3.392104 7.810195 4.588061 6.932723 6.068787 43 H 2.137154 7.923255 3.976926 6.554193 4.568839 44 H 2.783454 5.160957 2.709676 3.634153 2.581678 45 H 4.090477 4.596333 3.803751 2.544768 3.047873 46 H 4.263419 7.280269 6.127755 2.638596 3.063296 47 H 4.439476 8.510900 6.752208 3.891690 2.521596 48 H 3.086877 7.768241 5.615347 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326250 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743693 10.009846 7.271412 5.399501 42 H 11.085380 12.184604 13.843435 11.519462 9.460395 43 H 9.704462 11.105255 13.066675 11.492374 9.196640 44 H 5.979340 7.016362 8.971303 8.255894 6.075107 45 H 4.761618 5.418988 7.242085 6.629242 4.570249 46 H 5.819873 6.867585 8.431886 6.314229 3.971983 47 H 5.435437 7.015254 8.902934 7.514347 5.115253 48 H 6.733479 8.114480 9.912032 8.024164 5.638474 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933772 4.492472 0.000000 45 H 4.541883 7.159917 6.058756 1.774487 0.000000 46 H 3.526079 6.463853 6.099977 4.760915 4.392313 47 H 4.919924 6.935399 6.024058 4.927447 4.838895 48 H 3.562828 5.198341 4.597864 4.426221 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695007802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151238452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000316 -0.000003277 -0.000002211 2 9 -0.000000302 -0.000001587 -0.000000845 3 9 0.000002527 0.000003079 0.000001533 4 8 0.000000768 0.000000624 0.000000619 5 7 -0.000001974 0.000000631 0.000001005 6 7 -0.000002420 0.000001597 0.000001759 7 7 -0.000002769 0.000002350 0.000002313 8 7 0.000000334 -0.000000926 -0.000000925 9 7 -0.000000275 0.000001649 0.000001223 10 6 -0.000002901 0.000002273 0.000002366 11 6 -0.000002511 0.000001474 0.000001605 12 6 -0.000001493 -0.000000427 0.000000065 13 6 0.000000116 -0.000000129 -0.000000153 14 6 0.000000886 -0.000001214 -0.000001141 15 6 0.000002555 -0.000001060 -0.000001389 16 6 0.000000577 -0.000001678 -0.000001304 17 6 -0.000000544 -0.000002799 -0.000001878 18 6 -0.000000118 -0.000001632 -0.000001028 19 6 -0.000000219 0.000001098 0.000000862 20 6 -0.000000148 -0.000000926 -0.000000657 21 6 -0.000001025 -0.000001411 -0.000000712 22 6 -0.000001027 -0.000000759 -0.000000231 23 6 -0.000000219 0.000000417 0.000000313 24 6 0.000000625 0.000000929 0.000000489 25 6 0.000000657 0.000000269 0.000000036 26 6 0.000000574 0.000000379 0.000000071 27 6 0.000001486 0.000001548 0.000000648 28 6 0.000001747 0.000001979 0.000000954 29 6 0.000001511 0.000001202 0.000000471 30 6 0.000000776 0.000000045 -0.000000211 31 6 0.000000314 -0.000000391 -0.000000264 32 1 -0.000003185 0.000003140 0.000002999 33 1 -0.000002250 0.000000959 0.000001197 34 1 0.000000624 0.000000537 0.000000195 35 1 0.000000444 -0.000001940 -0.000001548 36 1 -0.000000944 -0.000003524 -0.000002234 37 1 -0.000001678 -0.000002309 -0.000001179 38 1 -0.000001697 -0.000001137 -0.000000366 39 1 0.000001229 0.000001844 0.000000975 40 1 0.000001291 0.000000646 0.000000134 41 1 0.000001672 0.000002141 0.000001030 42 1 0.000001773 0.000001583 0.000000666 43 1 0.000000437 -0.000000557 -0.000000507 44 1 -0.000001920 -0.000000977 -0.000000328 45 1 -0.000001849 -0.000000727 -0.000000072 46 1 0.000002950 -0.000000324 -0.000000971 47 1 0.000002992 -0.000001881 -0.000002076 48 1 0.000002918 -0.000000800 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001491 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 0.000000058 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= -3.09D-11 DEPred=-9.01D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.49043486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 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0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-5.756848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974787 6.693969 2 9 0 -2.038125 10.787589 2.824721 3 9 0 2.440936 9.512462 0.035160 4 8 0 1.047965 8.396766 4.481097 5 7 0 1.087952 11.138981 5.108309 6 7 0 2.083366 10.848626 5.971074 7 7 0 2.747622 12.428213 4.491603 8 7 0 -0.526357 7.362089 6.472249 9 7 0 3.815199 4.285631 11.925233 10 6 0 3.051667 11.648956 5.561530 11 6 0 1.503453 12.072344 4.231498 12 6 0 -0.148074 10.400036 5.135556 13 6 0 -0.088707 9.166191 4.191893 14 6 0 -1.387575 8.313196 4.362778 15 6 0 -1.368408 7.090122 3.438879 16 6 0 -1.515885 7.867165 5.790907 17 6 0 -2.201041 7.295005 8.054201 18 6 0 -0.886085 7.039120 7.760470 19 6 0 3.019303 4.756735 11.220322 20 6 0 0.115067 6.461041 8.663560 21 6 0 -0.087288 6.431105 10.051185 22 6 0 0.859973 5.870672 10.893295 23 6 0 2.038731 5.334199 10.354923 24 6 0 2.256678 5.368020 8.970773 25 6 0 1.300306 5.927619 8.137035 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189585 9.340261 2.017444 28 6 0 1.330591 9.824671 0.724671 29 6 0 0.366465 10.621252 0.122430 30 6 0 -0.777359 10.936649 0.850036 31 6 0 -0.915590 10.450054 2.140772 32 1 0 4.011469 11.675312 6.058963 33 1 0 0.873598 12.455467 3.441218 34 1 0 0.878916 7.970453 5.343519 35 1 0 -2.246654 8.942989 4.115822 36 1 0 -2.738721 7.101013 8.971617 37 1 0 -0.983934 6.867196 10.480746 38 1 0 0.701008 5.852536 11.966628 39 1 0 3.171276 4.953757 8.558873 40 1 0 1.460936 5.950277 7.064517 41 1 0 1.965236 8.729722 2.462903 42 1 0 0.512644 10.983704 -0.889366 43 1 0 -1.563616 11.555351 0.430272 44 1 0 -0.969555 11.061137 4.855773 45 1 0 -0.295171 10.072932 6.166292 46 1 0 -0.483398 6.483234 3.642196 47 1 0 -2.259520 6.476109 3.593538 48 1 0 -1.340552 7.402896 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878589 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240704 4.790772 0.000000 5 N 5.404241 3.887237 5.496632 2.813314 0.000000 6 N 5.880678 5.185553 6.094937 3.050197 1.348895 7 N 7.594315 5.326680 5.334374 4.375101 2.190194 8 N 2.554237 5.227232 7.407094 2.741119 4.327960 9 N 9.347172 12.623637 13.060712 8.942829 10.043741 10 C 7.166399 5.842779 5.956372 3.969748 2.078860 11 C 6.565028 4.021492 5.004111 3.712093 1.346330 12 C 4.052365 3.010391 5.788333 2.423203 1.440328 13 C 4.016552 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439844 3.830028 15 C 3.745342 3.807490 5.653683 2.938094 5.021351 16 C 1.737269 4.195220 7.175796 2.927355 4.236826 17 C 1.715935 6.290640 9.527333 4.953483 5.854222 18 C 2.542637 6.303954 8.767377 4.042034 5.266843 19 C 8.187103 11.508037 12.167961 7.909055 9.045435 20 C 3.981206 7.579400 9.442993 4.702162 5.955622 21 C 4.702655 8.660630 10.779955 6.014857 6.926566 22 C 6.077075 9.883165 11.561192 6.894402 7.827715 23 C 6.762003 10.152053 11.140787 6.697967 7.882032 24 C 6.290518 9.251542 9.851676 5.549007 7.041913 25 C 4.973161 7.936317 8.932665 4.418851 6.031299 26 C 5.250956 2.377753 3.626516 2.353829 2.971200 27 C 6.422948 3.628301 2.350528 2.641936 3.577592 28 C 7.600970 4.084809 1.343788 4.028589 4.582856 29 C 7.841917 3.621063 2.353818 4.940724 5.064344 30 C 6.917148 2.347579 3.612445 4.792433 4.653301 31 C 5.584534 1.357130 4.071725 3.680850 3.646242 32 H 7.950029 6.917078 6.590197 4.692641 3.120632 33 H 6.755098 3.411747 4.766451 4.193424 2.135012 34 H 4.103582 4.773860 5.744247 0.976776 3.184115 35 H 2.854104 2.261190 6.240961 3.359508 4.114245 36 H 2.453039 7.201807 10.606799 6.015209 6.773018 37 H 4.428905 8.665768 11.306521 6.516440 7.169654 38 H 6.780368 10.743931 12.600885 7.913700 8.667915 39 H 7.116240 9.698040 9.693754 5.743781 7.382658 40 H 4.909278 7.322493 7.941122 3.581887 5.557744 41 H 6.564037 4.515820 2.594784 2.241730 3.684065 42 H 8.880977 4.509914 2.595691 5.985038 6.027204 43 H 7.355699 2.558906 4.512865 5.762482 5.393348 44 H 4.124482 2.311243 6.104764 3.362981 2.074409 45 H 3.460579 3.835978 6.737298 2.730097 2.041769 46 H 4.225122 4.648969 5.544245 2.590450 5.127827 47 H 3.521540 4.385084 6.631424 3.926340 5.936538 48 H 4.645030 3.482838 4.929887 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383808 6.348820 0.000000 9 N 9.029074 11.077014 7.618973 0.000000 10 C 1.321310 1.358097 5.657641 9.762083 0.000000 11 C 2.204519 1.319944 5.597106 11.187968 2.084516 12 C 2.424593 3.593499 3.340503 9.959578 3.461156 13 C 3.273221 4.333057 2.940467 9.943083 4.231073 14 C 4.589385 5.835222 2.469042 10.024014 5.680772 15 C 5.696763 6.822401 3.159803 10.332142 6.695199 16 C 4.677198 6.377213 1.303263 8.881318 5.934399 17 C 5.943382 7.970646 2.304699 7.761209 7.263694 18 C 5.150914 7.275413 1.375945 6.857772 6.449172 19 C 8.095784 10.207892 6.473313 1.162879 8.917718 20 C 5.511314 7.742268 2.454619 5.390909 6.720169 21 C 6.393242 8.655113 3.724016 4.831616 7.565449 22 C 7.106686 9.356614 4.867431 3.508647 8.162096 23 C 7.044788 9.230714 5.076138 2.592529 7.992423 24 C 6.250223 8.375579 4.238422 3.511323 7.190627 25 C 5.433313 7.592208 2.857607 4.834383 6.514153 26 C 3.988641 4.244574 4.400542 11.270057 4.569798 27 C 4.324950 4.252575 5.167486 11.428361 4.621468 28 C 5.398138 4.793348 6.522823 12.739971 5.448424 29 C 6.099679 5.293835 7.193016 13.832571 6.152259 30 C 5.866560 5.283111 6.667065 13.710858 6.112855 31 C 4.880964 4.781071 5.333734 12.494645 5.373833 32 H 2.099694 2.149602 6.274278 9.437110 1.081367 33 H 3.231973 2.148492 6.090117 12.139924 3.144864 34 H 3.182515 4.908100 1.902349 8.094358 4.277822 35 H 5.081583 6.101704 3.318344 10.928126 6.122461 36 H 6.804439 8.862819 3.348067 7.720368 8.114252 37 H 6.752575 8.984390 4.064768 5.637615 7.959271 38 H 7.925812 10.163865 5.828668 3.486415 8.952617 39 H 6.529145 8.519957 4.881246 3.491907 7.336489 40 H 5.057357 7.087955 2.508652 5.651562 6.104453 41 H 4.100119 4.290291 4.914602 10.616403 4.393604 42 H 7.039250 6.003046 8.269764 14.831891 6.964428 43 H 6.670864 5.986909 7.427303 14.625820 6.902131 44 H 3.257205 3.977301 4.061080 10.898561 4.124785 45 H 2.509432 4.196489 2.737832 9.140755 3.748455 46 H 5.573921 6.819367 2.963686 9.587288 6.547153 47 H 6.605471 7.829786 3.475025 10.541231 7.670727 48 H 6.033846 6.809997 4.161062 11.277632 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506222 1.501652 2.481448 17 C 7.152573 4.730156 4.783379 3.914721 4.694300 18 C 6.595216 4.327884 4.230246 3.663204 4.348722 19 C 10.230327 8.882764 8.860127 8.893531 9.232961 20 C 7.284058 5.294500 5.230216 4.917838 5.467516 21 C 8.259709 6.318189 6.466220 6.131149 6.767434 22 C 9.124382 7.394786 7.527897 7.325643 7.875345 23 C 9.120606 7.595170 7.562611 7.517965 7.907182 24 C 8.244758 6.768523 6.539467 6.571778 6.834379 25 C 7.283689 5.577561 5.289787 5.211592 5.526854 26 C 3.187782 2.501881 1.520215 2.534913 3.003670 27 C 3.530556 3.554585 2.528351 3.632796 3.691468 28 C 4.168903 4.687580 3.803897 4.786315 4.704177 29 C 4.503649 5.044316 4.345677 5.136568 5.145629 30 C 4.233933 4.364589 3.844057 4.426537 4.674101 31 C 3.585350 3.091976 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156849 6.582594 7.538693 33 H 1.080761 2.852962 3.508402 4.808387 5.814940 34 H 4.295596 2.645908 1.921543 2.493252 3.074590 35 H 4.885647 2.750796 2.170792 1.093455 2.159325 36 H 8.073345 5.684221 5.842371 4.953421 5.699919 37 H 8.504926 6.461476 6.755478 6.299474 7.055878 38 H 9.958019 8.250105 8.488254 8.260481 8.862088 39 H 8.496004 7.238725 6.887859 7.048132 7.168482 40 H 6.745925 5.109810 4.582081 4.582226 4.738110 41 H 3.809763 3.794615 2.720036 3.876127 3.841093 42 H 5.328235 6.089081 5.429933 6.190918 6.118173 43 H 4.911570 5.047594 4.693957 5.099722 5.387772 44 H 2.743725 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746394 4.181840 46 H 5.960956 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217203 6.712439 27 C 4.871201 7.219547 6.525795 10.442679 7.322250 28 C 6.131966 8.520191 7.885139 11.776860 8.707322 29 C 6.577223 8.976023 8.528786 12.829392 9.503760 30 C 5.863391 8.196855 7.934522 12.654992 9.048682 31 C 4.511668 6.824614 6.573913 11.416457 7.715001 32 H 6.717551 7.858967 6.955245 8.688540 7.011026 33 H 5.681829 7.573862 7.147673 11.152981 7.986323 34 H 2.438421 4.158144 3.134368 7.031789 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596059 2.151553 41 H 4.892629 7.118911 6.249190 9.674093 6.856981 42 H 7.645508 10.047785 9.609154 13.845686 10.576906 43 H 6.507026 8.756777 8.636387 13.551734 9.826342 44 H 3.372597 5.092176 4.961940 9.806323 6.069310 45 H 2.548817 3.861790 3.477729 8.049280 4.410260 46 H 2.756492 4.803650 4.175086 8.525122 5.056950 47 H 2.704896 4.535584 4.423418 9.433455 5.598573 48 H 3.435119 5.728401 5.400113 10.195728 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007542 8.961579 7.862372 6.660557 27 C 8.639131 9.535587 9.288872 8.078748 7.007694 28 C 10.025494 10.920463 10.649299 9.419001 8.374430 29 C 10.786259 11.782321 11.638441 10.462434 9.334674 30 C 10.268265 11.367147 11.386865 10.303465 9.083360 31 C 8.911378 10.036435 10.117918 9.085112 7.830567 32 H 7.761402 8.185141 7.909278 7.165184 6.686162 33 H 8.994882 9.944504 9.993464 9.095098 8.052675 34 H 5.046312 5.933755 5.780067 4.672029 3.486326 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190148 8.970356 8.591796 7.330645 6.363151 42 H 11.865147 12.848923 12.675956 11.480414 10.375949 43 H 10.999973 12.151716 12.254727 11.216856 9.963313 44 H 7.014834 8.169442 8.490480 7.730032 6.501689 45 H 5.329026 6.429456 6.741463 6.042619 4.859321 46 H 6.421429 7.399886 7.262377 6.094707 4.867636 47 H 6.813356 7.961423 8.092914 7.109049 5.797980 48 H 7.821818 8.914315 8.894379 7.769385 6.492920 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541928 5.454298 6.250332 7.045532 7.114170 33 H 3.003862 3.439693 3.809141 3.825687 3.427344 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759083 4.045832 5.007389 5.058867 4.098642 36 H 7.272078 8.294959 9.591128 10.017104 9.193429 37 H 8.274164 9.081174 10.453932 11.100055 10.457232 38 H 9.982900 10.554108 11.939674 12.772532 12.313098 39 H 8.090882 8.121503 9.406841 10.543293 10.526770 40 H 5.850889 6.085932 7.431122 8.438510 8.276089 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959723 4.887281 4.937913 4.012276 45 H 3.452594 4.467018 5.684714 6.104645 5.407503 46 H 3.330279 3.687994 4.792464 5.498564 5.264549 47 H 4.011964 4.752239 5.686138 6.010541 5.442428 48 H 2.666319 3.208604 3.972330 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413220 0.000000 33 H 2.985638 4.160225 0.000000 34 H 4.430154 4.904154 4.871768 0.000000 35 H 2.818474 7.099682 4.746426 3.496034 0.000000 36 H 7.823064 8.658686 8.503196 5.196761 5.216680 37 H 9.077263 8.223394 9.177917 5.574808 6.812902 38 H 10.968044 8.931090 10.784762 6.955774 8.937267 39 H 9.386361 7.220442 9.367250 4.969293 8.062793 40 H 7.080899 6.347628 7.469321 2.716927 5.603334 41 H 3.370826 5.078900 4.003742 3.170888 4.529640 42 H 3.392104 7.810209 4.588064 6.932726 6.068785 43 H 2.137154 7.923265 3.976935 6.554193 4.568835 44 H 2.783445 5.160957 2.709674 3.634153 2.581677 45 H 4.090471 4.596334 3.803751 2.544770 3.047866 46 H 4.263417 7.280266 6.127756 2.638602 3.063296 47 H 4.439473 8.510896 6.752211 3.891694 2.521596 48 H 3.086874 7.768241 5.615351 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743707 10.009858 7.271403 5.399490 42 H 11.085380 12.184614 13.843443 11.519453 9.460386 43 H 9.704462 11.105262 13.066679 11.492363 9.196629 44 H 5.979357 7.016386 8.971319 8.255878 6.075091 45 H 4.761627 5.419008 7.242099 6.629227 4.570231 46 H 5.819868 6.867585 8.431889 6.314242 3.971997 47 H 5.435428 7.015248 8.902932 7.514364 5.115271 48 H 6.733474 8.114481 9.912034 8.024173 5.638483 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933762 4.492461 0.000000 45 H 4.541888 7.159915 6.058749 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760915 4.392314 47 H 4.919926 6.935397 6.024054 4.927447 4.838892 48 H 3.562829 5.198340 4.597861 4.426218 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696979478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153210171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3119 1492. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1607 1391. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 -0.000000269 -0.000003180 -0.000002187 2 9 -0.000000430 -0.000001466 -0.000001082 3 9 0.000002516 0.000003097 0.000001535 4 8 0.000000713 0.000001034 0.000000241 5 7 -0.000002299 0.000000924 0.000001111 6 7 -0.000002327 0.000001237 0.000001499 7 7 -0.000003008 0.000002416 0.000002527 8 7 0.000000406 -0.000001028 -0.000000718 9 7 -0.000000258 0.000001656 0.000001233 10 6 -0.000002757 0.000002546 0.000002363 11 6 -0.000002221 0.000001111 0.000001375 12 6 -0.000001472 -0.000000293 0.000000183 13 6 0.000000255 -0.000000081 -0.000000129 14 6 0.000000868 -0.000001309 -0.000001110 15 6 0.000002521 -0.000001083 -0.000001394 16 6 0.000000280 -0.000001808 -0.000001316 17 6 -0.000000493 -0.000002902 -0.000001857 18 6 -0.000000109 -0.000001574 -0.000001088 19 6 -0.000000153 0.000001017 0.000000923 20 6 -0.000000193 -0.000000891 -0.000000575 21 6 -0.000001008 -0.000001385 -0.000000794 22 6 -0.000001148 -0.000000686 -0.000000247 23 6 -0.000000247 0.000000445 0.000000345 24 6 0.000000617 0.000000923 0.000000378 25 6 0.000000578 0.000000278 0.000000014 26 6 0.000000799 0.000000348 0.000000083 27 6 0.000001361 0.000001528 0.000000791 28 6 0.000001830 0.000001927 0.000000891 29 6 0.000001437 0.000001241 0.000000505 30 6 0.000000690 0.000000041 -0.000000105 31 6 0.000000424 -0.000000362 -0.000000426 32 1 -0.000003187 0.000003136 0.000003017 33 1 -0.000002227 0.000000897 0.000001250 34 1 0.000000533 0.000000481 0.000000256 35 1 0.000000488 -0.000002056 -0.000001485 36 1 -0.000000922 -0.000003519 -0.000002249 37 1 -0.000001642 -0.000002294 -0.000001198 38 1 -0.000001674 -0.000001127 -0.000000345 39 1 0.000001274 0.000001802 0.000000973 40 1 0.000001291 0.000000632 0.000000124 41 1 0.000001711 0.000002108 0.000001087 42 1 0.000001785 0.000001579 0.000000657 43 1 0.000000454 -0.000000569 -0.000000511 44 1 -0.000001845 -0.000001068 -0.000000188 45 1 -0.000001805 -0.000000708 -0.000000017 46 1 0.000002955 -0.000000318 -0.000000966 47 1 0.000002991 -0.000001894 -0.000002083 48 1 0.000002915 -0.000000805 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001491 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 0.000000053 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= 0.00D+00 DEPred=-5.76D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.74947460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D3 0.00793 -0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 -0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00001 -0.00001 -0.01234 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00000 -0.00000 -3.04850 D13 0.09834 0.00000 0.00000 -0.00000 -0.00000 0.09834 D14 -1.57562 0.00000 0.00000 -0.00000 -0.00000 -1.57562 D15 2.56755 0.00000 0.00000 -0.00000 -0.00000 2.56755 D16 0.51698 0.00000 0.00000 -0.00000 -0.00000 0.51698 D17 1.45052 -0.00000 0.00000 -0.00000 -0.00000 1.45052 D18 -0.68949 -0.00000 0.00000 -0.00000 -0.00000 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00000 -0.00000 -2.74007 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 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0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-7.066571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974800 6.693975 2 9 0 -2.038127 10.787586 2.824714 3 9 0 2.440946 9.512465 0.035169 4 8 0 1.047967 8.396771 4.481100 5 7 0 1.087945 11.138988 5.108307 6 7 0 2.083365 10.848639 5.971067 7 7 0 2.747603 12.428234 4.491597 8 7 0 -0.526357 7.362084 6.472249 9 7 0 3.815192 4.285610 11.925229 10 6 0 3.051657 11.648978 5.561522 11 6 0 1.503437 12.072353 4.231494 12 6 0 -0.148077 10.400036 5.135559 13 6 0 -0.088707 9.166192 4.191895 14 6 0 -1.387572 8.313193 4.362779 15 6 0 -1.368400 7.090118 3.438880 16 6 0 -1.515884 7.867164 5.790908 17 6 0 -2.201037 7.295016 8.054206 18 6 0 -0.886084 7.039122 7.760471 19 6 0 3.019298 4.756718 11.220319 20 6 0 0.115068 6.461039 8.663560 21 6 0 -0.087278 6.431120 10.051187 22 6 0 0.859982 5.870682 10.893296 23 6 0 2.038728 5.334186 10.354921 24 6 0 2.256666 5.367990 8.970769 25 6 0 1.300295 5.927594 8.137032 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189590 9.340264 2.017449 28 6 0 1.330598 9.824673 0.724676 29 6 0 0.366472 10.621250 0.122432 30 6 0 -0.777355 10.936646 0.850034 31 6 0 -0.915588 10.450052 2.140770 32 1 0 4.011461 11.675340 6.058952 33 1 0 0.873577 12.455472 3.441216 34 1 0 0.878918 7.970453 5.343519 35 1 0 -2.246653 8.942982 4.115820 36 1 0 -2.738714 7.101029 8.971625 37 1 0 -0.983915 6.867229 10.480750 38 1 0 0.701024 5.852561 11.966630 39 1 0 3.171255 4.953710 8.558867 40 1 0 1.460918 5.950240 7.064513 41 1 0 1.965240 8.729727 2.462911 42 1 0 0.512653 10.983702 -0.889364 43 1 0 -1.563612 11.555345 0.430267 44 1 0 -0.969563 11.061132 4.855781 45 1 0 -0.295167 10.072931 6.166296 46 1 0 -0.483389 6.483233 3.642201 47 1 0 -2.259511 6.476102 3.593538 48 1 0 -1.340542 7.402890 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240706 4.790769 0.000000 5 N 5.404231 3.887236 5.496628 2.813315 0.000000 6 N 5.880674 5.185552 6.094925 3.050197 1.348895 7 N 7.594304 5.326672 5.334369 4.375107 2.190194 8 N 2.554237 5.227238 7.407093 2.741122 4.327970 9 N 9.347171 12.623645 13.060708 8.942832 10.043760 10 C 7.166393 5.842775 5.956361 3.969752 2.078860 11 C 6.565015 4.021484 5.004108 3.712096 1.346330 12 C 4.052352 3.010396 5.788333 2.423202 1.440328 13 C 4.016547 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745351 3.807494 5.653683 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927356 4.236828 17 C 1.715935 6.290641 9.527331 4.953481 5.854216 18 C 2.542637 6.303958 8.767374 4.042034 5.266846 19 C 8.187103 11.508045 12.167958 7.909059 9.045452 20 C 3.981205 7.579405 9.442989 4.702163 5.955630 21 C 4.702655 8.660630 10.779945 6.014851 6.926560 22 C 6.077075 9.883167 11.561183 6.894398 7.827715 23 C 6.762002 10.152060 11.140784 6.697970 7.882047 24 C 6.290517 9.251554 9.851679 5.549017 7.041942 25 C 4.973160 7.936328 8.932668 4.418862 6.031326 26 C 5.250953 2.377754 3.626516 2.353827 2.971196 27 C 6.422945 3.628302 2.350528 2.641933 3.577589 28 C 7.600968 4.084810 1.343788 4.028586 4.582851 29 C 7.841916 3.621063 2.353818 4.940722 5.064339 30 C 6.917147 2.347579 3.612445 4.792432 4.653297 31 C 5.584532 1.357130 4.071725 3.680850 3.646238 32 H 7.950026 6.917074 6.590183 4.692646 3.120632 33 H 6.755081 3.411735 4.766455 4.193426 2.135012 34 H 4.103580 4.773863 5.744242 0.976776 3.184122 35 H 2.854103 2.261194 6.240962 3.359508 4.114245 36 H 2.453040 7.201807 10.606797 6.015207 6.773010 37 H 4.428905 8.665762 11.306507 6.516428 7.169636 38 H 6.780368 10.743931 12.600873 7.913693 8.667908 39 H 7.116239 9.698055 9.693762 5.743797 7.382697 40 H 4.909276 7.322508 7.941132 3.581908 5.557784 41 H 6.564033 4.515821 2.594784 2.241726 3.684061 42 H 8.880976 4.509914 2.595691 5.985036 6.027199 43 H 7.355699 2.558905 4.512865 5.762481 5.393344 44 H 4.124461 2.311252 6.104772 3.362980 2.074409 45 H 3.460569 3.835989 6.737295 2.730092 2.041768 46 H 4.225130 4.648973 5.544245 2.590450 5.127828 47 H 3.521554 4.385088 6.631424 3.926340 5.936539 48 H 4.645037 3.482841 4.929887 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383822 6.348833 0.000000 9 N 9.029099 11.077047 7.618972 0.000000 10 C 1.321310 1.358097 5.657656 9.762118 0.000000 11 C 2.204519 1.319944 5.597114 11.187991 2.084516 12 C 2.424593 3.593499 3.340507 9.959585 3.461156 13 C 3.273221 4.333058 2.940469 9.943087 4.231075 14 C 4.589388 5.835223 2.469041 10.024013 5.680775 15 C 5.696764 6.822402 3.159798 10.332134 6.695201 16 C 4.677205 6.377217 1.303263 8.881318 5.934406 17 C 5.943383 7.970643 2.304699 7.761208 7.263694 18 C 5.150923 7.275420 1.375945 6.857772 6.449183 19 C 8.095809 10.207922 6.473313 1.162879 8.917751 20 C 5.511329 7.742282 2.454619 5.390909 6.720187 21 C 6.393242 8.655112 3.724014 4.831617 7.565451 22 C 7.106691 9.356621 4.867430 3.508648 8.162105 23 C 7.044810 9.230741 5.076137 2.592529 7.992452 24 C 6.250261 8.375622 4.238423 3.511323 7.190673 25 C 5.433349 7.592247 2.857608 4.834383 6.514196 26 C 3.988635 4.244570 4.400543 11.270060 4.569793 27 C 4.324941 4.252572 5.167486 11.428360 4.621461 28 C 5.398127 4.793342 6.522823 12.739970 5.448414 29 C 6.099668 5.293825 7.193017 13.832572 6.152247 30 C 5.866552 5.283099 6.667068 13.710861 6.112844 31 C 4.880959 4.781062 5.333737 12.494650 5.373826 32 H 2.099694 2.149602 6.274296 9.437153 1.081367 33 H 3.231972 2.148492 6.090121 12.139944 3.144864 34 H 3.182525 4.908112 1.902351 8.094361 4.277835 35 H 5.081586 6.101703 3.318345 10.928127 6.122463 36 H 6.804438 8.862812 3.348067 7.720366 8.114249 37 H 6.752560 8.984372 4.064766 5.637615 7.959257 38 H 7.925809 10.163862 5.828666 3.486416 8.952617 39 H 6.529196 8.520016 4.881247 3.491907 7.336552 40 H 5.057408 7.088008 2.508653 5.651563 6.104511 41 H 4.100109 4.290293 4.914600 10.616401 4.393600 42 H 7.039239 6.003034 8.269764 14.831891 6.964414 43 H 6.670857 5.986895 7.427306 14.625825 6.902120 44 H 3.257205 3.977301 4.061079 10.898564 4.124785 45 H 2.509432 4.196488 2.737836 9.140758 3.748454 46 H 5.573922 6.819371 2.963679 9.587278 6.547157 47 H 6.605474 7.829787 3.475019 10.541221 7.670731 48 H 6.033844 6.809996 4.161058 11.277624 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152566 4.730147 4.783376 3.914721 4.694305 18 C 6.595218 4.327882 4.230245 3.663204 4.348721 19 C 10.230349 8.882770 8.860130 8.893530 9.232954 20 C 7.284067 5.294500 5.230217 4.917837 5.467513 21 C 8.259704 6.318179 6.466214 6.131146 6.767433 22 C 9.124383 7.394779 7.527893 7.325641 7.875342 23 C 9.120624 7.595175 7.562614 7.517964 7.907175 24 C 8.244790 6.768538 6.539476 6.571778 6.834370 25 C 7.283718 5.577576 5.289796 5.211593 5.526845 26 C 3.187777 2.501882 1.520215 2.534914 3.003671 27 C 3.530553 3.554585 2.528350 3.632796 3.691468 28 C 4.168898 4.687581 3.803897 4.786315 4.704177 29 C 4.503641 5.044318 4.345678 5.136569 5.145630 30 C 4.233924 4.364592 3.844057 4.426539 4.674103 31 C 3.585341 3.091979 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156850 6.582598 7.538696 33 H 1.080761 2.852962 3.508400 4.808383 5.814937 34 H 4.295604 2.645910 1.921543 2.493251 3.074585 35 H 4.885644 2.750798 2.170793 1.093454 2.159325 36 H 8.073336 5.684210 5.842367 4.953422 5.699925 37 H 8.504906 6.461456 6.755466 6.299470 7.055879 38 H 9.958013 8.250093 8.488247 8.260478 8.862086 39 H 8.496049 7.238748 6.887873 7.048133 7.168470 40 H 6.745967 5.109835 4.582098 4.582228 4.738098 41 H 3.809764 3.794614 2.720034 3.876126 3.841092 42 H 5.328227 6.089083 5.429933 6.190919 6.118174 43 H 4.911559 5.047599 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746398 4.181841 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715214 3.508134 2.174146 1.093167 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720223 10.217205 6.712439 27 C 4.871201 7.219544 6.525793 10.442679 7.322249 28 C 6.131966 8.520189 7.885137 11.776859 8.707321 29 C 6.577224 8.976023 8.528786 12.829393 9.503759 30 C 5.863393 8.196855 7.934523 12.654995 9.048683 31 C 4.511670 6.824614 6.573915 11.416461 7.715003 32 H 6.717559 7.858970 6.955259 8.688581 7.011049 33 H 5.681826 7.573852 7.147672 11.152999 7.986329 34 H 2.438422 4.158143 3.134368 7.031792 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249187 9.674091 6.856977 42 H 7.645509 10.047784 9.609153 13.845686 10.576905 43 H 6.507029 8.756778 8.636389 13.551739 9.826344 44 H 3.372590 5.092159 4.961932 9.806325 6.069306 45 H 2.548819 3.861782 3.477725 8.049282 4.410259 46 H 2.756493 4.803654 4.175084 8.525112 5.056945 47 H 2.704897 4.535592 4.423418 9.433445 5.598569 48 H 3.435119 5.728405 5.400112 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973710 9.007538 8.961581 7.862380 6.660565 27 C 8.639123 9.535580 9.288871 8.078754 7.007700 28 C 10.025486 10.920456 10.649297 9.419006 8.374435 29 C 10.786253 11.782316 11.638441 10.462440 9.334680 30 C 10.268261 11.367144 11.386867 10.303472 9.083367 31 C 8.911375 10.036433 10.117921 9.085121 7.830576 32 H 7.761408 8.185155 7.909315 7.165239 6.686211 33 H 8.994875 9.944503 9.993478 9.095125 8.052699 34 H 5.046307 5.933752 5.780070 4.672038 3.486336 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940127 4.261125 5.278181 5.287461 4.288017 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190138 8.970347 8.591793 7.330649 6.363155 42 H 11.865141 12.848918 12.675956 11.480419 10.375954 43 H 10.999970 12.151715 12.254730 11.216865 9.963321 44 H 7.014819 8.169431 8.490481 7.730042 6.501698 45 H 5.329013 6.429447 6.741464 6.042630 4.859332 46 H 6.421427 7.399881 7.262368 6.094694 4.867624 47 H 6.813358 7.961421 8.092905 7.109034 5.797966 48 H 7.821816 8.914311 8.894373 7.769376 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454290 6.250320 7.045518 7.114158 33 H 3.003858 3.439694 3.809141 3.825683 3.427335 34 H 3.193489 3.610490 4.997586 5.877847 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098645 36 H 7.272075 8.294956 9.591126 10.017103 9.193428 37 H 8.274153 9.081160 10.453919 11.100044 10.457222 38 H 9.982892 10.554097 11.939664 12.772524 12.313092 39 H 8.090895 8.121514 9.406851 10.543304 10.526782 40 H 5.850903 6.085946 7.431134 8.438521 8.276102 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887289 4.937923 4.012287 45 H 3.452595 4.467015 5.684714 6.104647 5.407508 46 H 3.330281 3.687994 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666320 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985628 4.160224 0.000000 34 H 4.430154 4.904168 4.871774 0.000000 35 H 2.818477 7.099685 4.746420 3.496033 0.000000 36 H 7.823063 8.658686 8.503183 5.196759 5.216680 37 H 9.077254 8.223382 9.177896 5.574799 6.812899 38 H 10.968039 8.931093 10.784753 6.955768 8.937266 39 H 9.386374 7.220515 9.367289 4.969307 8.062796 40 H 7.080913 6.347693 7.469357 2.716948 5.603336 41 H 3.370826 5.078895 4.003746 3.170883 4.529639 42 H 3.392104 7.810193 4.588060 6.932723 6.068787 43 H 2.137154 7.923253 3.976924 6.554193 4.568838 44 H 2.783454 5.160957 2.709676 3.634153 2.581677 45 H 4.090477 4.596333 3.803751 2.544769 3.047873 46 H 4.263419 7.280270 6.127755 2.638595 3.063296 47 H 4.439475 8.510901 6.752207 3.891690 2.521596 48 H 3.086877 7.768241 5.615346 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326251 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753767 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743692 10.009845 7.271413 5.399503 42 H 11.085379 12.184603 13.843434 11.519463 9.460397 43 H 9.704462 11.105254 13.066675 11.492375 9.196641 44 H 5.979338 7.016360 8.971302 8.255897 6.075110 45 H 4.761617 5.418986 7.242085 6.629245 4.570252 46 H 5.819873 6.867585 8.431886 6.314227 3.971980 47 H 5.435438 7.015255 8.902934 7.514345 5.115250 48 H 6.733480 8.114480 9.912032 8.024162 5.638472 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933772 4.492472 0.000000 45 H 4.541882 7.159917 6.058756 1.774487 0.000000 46 H 3.526080 6.463853 6.099977 4.760914 4.392313 47 H 4.919925 6.935399 6.024058 4.927446 4.838895 48 H 3.562828 5.198341 4.597864 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694711730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150942340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3584 3419. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2351 79. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000350 -0.000003293 -0.000002213 2 9 -0.000000296 -0.000001578 -0.000000860 3 9 0.000002531 0.000003079 0.000001529 4 8 0.000000745 0.000000637 0.000000628 5 7 -0.000001903 0.000000554 0.000000950 6 7 -0.000002458 0.000001673 0.000001786 7 7 -0.000002723 0.000002281 0.000002225 8 7 0.000000359 -0.000000939 -0.000000885 9 7 -0.000000277 0.000001646 0.000001222 10 6 -0.000002917 0.000002253 0.000002415 11 6 -0.000002601 0.000001573 0.000001711 12 6 -0.000001466 -0.000000439 0.000000049 13 6 0.000000131 -0.000000115 -0.000000138 14 6 0.000000899 -0.000001228 -0.000001145 15 6 0.000002557 -0.000001064 -0.000001387 16 6 0.000000575 -0.000001675 -0.000001273 17 6 -0.000000525 -0.000002781 -0.000001876 18 6 -0.000000123 -0.000001642 -0.000001085 19 6 -0.000000294 0.000001149 0.000000793 20 6 -0.000000143 -0.000000929 -0.000000649 21 6 -0.000001004 -0.000001419 -0.000000710 22 6 -0.000000960 -0.000000793 -0.000000257 23 6 -0.000000224 0.000000417 0.000000319 24 6 0.000000616 0.000000926 0.000000560 25 6 0.000000668 0.000000257 0.000000053 26 6 0.000000572 0.000000366 0.000000056 27 6 0.000001480 0.000001546 0.000000655 28 6 0.000001755 0.000001972 0.000000954 29 6 0.000001509 0.000001208 0.000000465 30 6 0.000000764 0.000000047 -0.000000198 31 6 0.000000308 -0.000000398 -0.000000271 32 1 -0.000003174 0.000003138 0.000002997 33 1 -0.000002247 0.000000967 0.000001195 34 1 0.000000606 0.000000548 0.000000174 35 1 0.000000446 -0.000001939 -0.000001550 36 1 -0.000000944 -0.000003519 -0.000002232 37 1 -0.000001682 -0.000002306 -0.000001182 38 1 -0.000001697 -0.000001136 -0.000000383 39 1 0.000001215 0.000001853 0.000000981 40 1 0.000001290 0.000000647 0.000000140 41 1 0.000001671 0.000002142 0.000001031 42 1 0.000001773 0.000001584 0.000000663 43 1 0.000000438 -0.000000557 -0.000000506 44 1 -0.000001915 -0.000000982 -0.000000318 45 1 -0.000001840 -0.000000723 -0.000000084 46 1 0.000002948 -0.000000323 -0.000000970 47 1 0.000002987 -0.000001887 -0.000002076 48 1 0.000002916 -0.000000801 -0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000058 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= 3.96D-11 DEPred=-7.07D-12 R=-5.60D+00 Trust test=-5.60D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.35256050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.236217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974788 6.693969 2 9 0 -2.038126 10.787588 2.824720 3 9 0 2.440936 9.512463 0.035160 4 8 0 1.047965 8.396767 4.481097 5 7 0 1.087952 11.138981 5.108310 6 7 0 2.083365 10.848627 5.971075 7 7 0 2.747622 12.428213 4.491605 8 7 0 -0.526357 7.362089 6.472249 9 7 0 3.815198 4.285630 11.925233 10 6 0 3.051666 11.648956 5.561532 11 6 0 1.503453 12.072344 4.231500 12 6 0 -0.148075 10.400036 5.135556 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387574 8.313196 4.362778 15 6 0 -1.368407 7.090121 3.438879 16 6 0 -1.515885 7.867165 5.790906 17 6 0 -2.201041 7.295006 8.054201 18 6 0 -0.886085 7.039121 7.760470 19 6 0 3.019303 4.756734 11.220322 20 6 0 0.115068 6.461042 8.663560 21 6 0 -0.087286 6.431107 10.051185 22 6 0 0.859975 5.870674 10.893295 23 6 0 2.038731 5.334198 10.354922 24 6 0 2.256677 5.368017 8.970772 25 6 0 1.300305 5.927616 8.137034 26 6 0 0.048403 9.649376 2.757045 27 6 0 1.189585 9.340262 2.017444 28 6 0 1.330591 9.824672 0.724671 29 6 0 0.366465 10.621252 0.122430 30 6 0 -0.777359 10.936649 0.850036 31 6 0 -0.915590 10.450053 2.140772 32 1 0 4.011468 11.675312 6.058966 33 1 0 0.873598 12.455467 3.441219 34 1 0 0.878916 7.970453 5.343519 35 1 0 -2.246654 8.942988 4.115822 36 1 0 -2.738720 7.101015 8.971618 37 1 0 -0.983931 6.867201 10.480746 38 1 0 0.701010 5.852541 11.966628 39 1 0 3.171274 4.953751 8.558872 40 1 0 1.460934 5.950272 7.064517 41 1 0 1.965236 8.729723 2.462902 42 1 0 0.512644 10.983704 -0.889366 43 1 0 -1.563617 11.555350 0.430272 44 1 0 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6.290639 9.527333 4.953482 5.854220 18 C 2.542637 6.303953 8.767377 4.042033 5.266842 19 C 8.187103 11.508037 12.167962 7.909056 9.045435 20 C 3.981206 7.579400 9.442993 4.702161 5.955621 21 C 4.702655 8.660629 10.779954 6.014856 6.926563 22 C 6.077075 9.883164 11.561192 6.894401 7.827713 23 C 6.762003 10.152053 11.140788 6.697967 7.882032 24 C 6.290518 9.251543 9.851677 5.549009 7.041915 25 C 4.973161 7.936317 8.932666 4.418852 6.031301 26 C 5.250955 2.377753 3.626516 2.353829 2.971200 27 C 6.422948 3.628301 2.350528 2.641936 3.577593 28 C 7.600969 4.084809 1.343788 4.028589 4.582856 29 C 7.841917 3.621063 2.353818 4.940724 5.064344 30 C 6.917147 2.347579 3.612445 4.792433 4.653302 31 C 5.584533 1.357130 4.071725 3.680850 3.646242 32 H 7.950027 6.917079 6.590198 4.692640 3.120632 33 H 6.755097 3.411749 4.766451 4.193424 2.135012 34 H 4.103582 4.773860 5.744247 0.976776 3.184115 35 H 2.854103 2.261189 6.240961 3.359508 4.114245 36 H 2.453039 7.201806 10.606799 6.015208 6.773016 37 H 4.428905 8.665766 11.306520 6.516438 7.169650 38 H 6.780368 10.743930 12.600884 7.913699 8.667912 39 H 7.116240 9.698041 9.693756 5.743783 7.382661 40 H 4.909278 7.322494 7.941124 3.581890 5.557748 41 H 6.564037 4.515820 2.594784 2.241731 3.684065 42 H 8.880976 4.509914 2.595691 5.985039 6.027205 43 H 7.355698 2.558906 4.512865 5.762482 5.393349 44 H 4.124481 2.311242 6.104764 3.362981 2.074409 45 H 3.460577 3.835977 6.737298 2.730097 2.041768 46 H 4.225123 4.648970 5.544246 2.590451 5.127827 47 H 3.521541 4.385084 6.631424 3.926340 5.936538 48 H 4.645030 3.482838 4.929888 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383807 6.348819 0.000000 9 N 9.029074 11.077013 7.618973 0.000000 10 C 1.321310 1.358097 5.657640 9.762082 0.000000 11 C 2.204519 1.319944 5.597106 11.187968 2.084516 12 C 2.424593 3.593499 3.340504 9.959579 3.461156 13 C 3.273222 4.333057 2.940467 9.943084 4.231073 14 C 4.589384 5.835222 2.469042 10.024014 5.680772 15 C 5.696763 6.822401 3.159802 10.332142 6.695198 16 C 4.677197 6.377212 1.303263 8.881318 5.934398 17 C 5.943380 7.970644 2.304699 7.761209 7.263691 18 C 5.150912 7.275412 1.375945 6.857772 6.449170 19 C 8.095784 10.207891 6.473313 1.162879 8.917717 20 C 5.511313 7.742266 2.454619 5.390909 6.720167 21 C 6.393238 8.655109 3.724016 4.831616 7.565444 22 C 7.106683 9.356611 4.867431 3.508648 8.162092 23 C 7.044787 9.230713 5.076138 2.592529 7.992421 24 C 6.250225 8.375580 4.238422 3.511323 7.190628 25 C 5.433314 7.592209 2.857607 4.834383 6.514155 26 C 3.988642 4.244575 4.400542 11.270057 4.569799 27 C 4.324952 4.252575 5.167486 11.428361 4.621469 28 C 5.398140 4.793349 6.522824 12.739971 5.448426 29 C 6.099680 5.293837 7.193016 13.832572 6.152261 30 C 5.866561 5.283113 6.667065 13.710858 6.112856 31 C 4.880965 4.781073 5.333734 12.494645 5.373834 32 H 2.099694 2.149602 6.274277 9.437109 1.081367 33 H 3.231973 2.148492 6.090117 12.139924 3.144864 34 H 3.182515 4.908099 1.902349 8.094358 4.277821 35 H 5.081583 6.101704 3.318345 10.928126 6.122461 36 H 6.804436 8.862816 3.348067 7.720368 8.114248 37 H 6.752569 8.984384 4.064768 5.637615 7.959265 38 H 7.925808 10.163860 5.828668 3.486415 8.952612 39 H 6.529150 8.519960 4.881246 3.491907 7.336493 40 H 5.057362 7.087959 2.508652 5.651563 6.104456 41 H 4.100120 4.290291 4.914603 10.616404 4.393605 42 H 7.039252 6.003047 8.269764 14.831892 6.964430 43 H 6.670865 5.986910 7.427303 14.625820 6.902132 44 H 3.257205 3.977301 4.061081 10.898562 4.124785 45 H 2.509432 4.196489 2.737833 9.140756 3.748455 46 H 5.573921 6.819366 2.963685 9.587288 6.547153 47 H 6.605471 7.829786 3.475024 10.541230 7.670727 48 H 6.033846 6.809997 4.161062 11.277631 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152572 4.730155 4.783379 3.914721 4.694301 18 C 6.595215 4.327884 4.230246 3.663204 4.348722 19 C 10.230327 8.882765 8.860127 8.893531 9.232960 20 C 7.284057 5.294500 5.230216 4.917838 5.467516 21 C 8.259706 6.318188 6.466219 6.131148 6.767434 22 C 9.124379 7.394785 7.527896 7.325643 7.875345 23 C 9.120605 7.595171 7.562612 7.517964 7.907181 24 C 8.244760 6.768525 6.539468 6.571778 6.834378 25 C 7.283691 5.577563 5.289788 5.211592 5.526853 26 C 3.187783 2.501881 1.520215 2.534913 3.003670 27 C 3.530556 3.554585 2.528351 3.632796 3.691468 28 C 4.168904 4.687580 3.803897 4.786315 4.704177 29 C 4.503650 5.044316 4.345677 5.136568 5.145629 30 C 4.233935 4.364589 3.844057 4.426537 4.674101 31 C 3.585351 3.091976 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156849 6.582593 7.538692 33 H 1.080761 2.852962 3.508402 4.808387 5.814941 34 H 4.295596 2.645908 1.921543 2.493252 3.074590 35 H 4.885647 2.750796 2.170792 1.093455 2.159325 36 H 8.073343 5.684220 5.842370 4.953421 5.699919 37 H 8.504921 6.461473 6.755476 6.299473 7.055878 38 H 9.958016 8.250103 8.488253 8.260481 8.862088 39 H 8.496008 7.238728 6.887861 7.048132 7.168481 40 H 6.745929 5.109813 4.582083 4.582227 4.738109 41 H 3.809763 3.794615 2.720036 3.876127 3.841094 42 H 5.328236 6.089080 5.429933 6.190918 6.118173 43 H 4.911571 5.047594 4.693957 5.099722 5.387772 44 H 2.743725 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746394 4.181839 46 H 5.960957 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217203 6.712439 27 C 4.871202 7.219547 6.525795 10.442680 7.322251 28 C 6.131966 8.520191 7.885139 11.776860 8.707323 29 C 6.577223 8.976023 8.528786 12.829393 9.503760 30 C 5.863391 8.196855 7.934522 12.654992 9.048682 31 C 4.511668 6.824614 6.573913 11.416457 7.715001 32 H 6.717549 7.858963 6.955243 8.688539 7.011024 33 H 5.681829 7.573861 7.147673 11.152981 7.986323 34 H 2.438421 4.158144 3.134368 7.031789 3.726185 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645508 10.047784 9.609154 13.845686 10.576906 43 H 6.507026 8.756777 8.636386 13.551735 9.826342 44 H 3.372597 5.092175 4.961940 9.806324 6.069311 45 H 2.548816 3.861788 3.477728 8.049281 4.410261 46 H 2.756492 4.803650 4.175086 8.525121 5.056950 47 H 2.704896 4.535585 4.423418 9.433454 5.598573 48 H 3.435119 5.728402 5.400113 10.195727 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961579 7.862374 6.660558 27 C 8.639130 9.535587 9.288872 8.078750 7.007695 28 C 10.025494 10.920463 10.649299 9.419002 8.374431 29 C 10.786259 11.782321 11.638441 10.462435 9.334675 30 C 10.268264 11.367146 11.386865 10.303466 9.083361 31 C 8.911378 10.036434 10.117918 9.085113 7.830568 32 H 7.761397 8.185137 7.909277 7.165185 6.686163 33 H 8.994880 9.944503 9.993463 9.095099 8.052677 34 H 5.046311 5.933755 5.780067 4.672030 3.486327 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190147 8.970356 8.591797 7.330646 6.363152 42 H 11.865147 12.848923 12.675957 11.480415 10.375950 43 H 10.999972 12.151716 12.254727 11.216857 9.963314 44 H 7.014834 8.169442 8.490481 7.730034 6.501691 45 H 5.329024 6.429456 6.741464 6.042622 4.859323 46 H 6.421429 7.399886 7.262376 6.094706 4.867635 47 H 6.813357 7.961423 8.092913 7.109047 5.797978 48 H 7.821818 8.914315 8.894379 7.769384 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454299 6.250334 7.045534 7.114172 33 H 3.003863 3.439693 3.809141 3.825688 3.427346 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759083 4.045832 5.007389 5.058867 4.098642 36 H 7.272078 8.294959 9.591128 10.017104 9.193428 37 H 8.274163 9.081172 10.453930 11.100054 10.457230 38 H 9.982899 10.554107 11.939673 12.772531 12.313097 39 H 8.090884 8.121505 9.406843 10.543295 10.526772 40 H 5.850891 6.085935 7.431124 8.438512 8.276091 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959723 4.887281 4.937912 4.012275 45 H 3.452594 4.467018 5.684714 6.104645 5.407503 46 H 3.330279 3.687994 4.792465 5.498565 5.264550 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413221 0.000000 33 H 2.985640 4.160225 0.000000 34 H 4.430154 4.904153 4.871768 0.000000 35 H 2.818474 7.099682 4.746427 3.496034 0.000000 36 H 7.823063 8.658682 8.503195 5.196760 5.216680 37 H 9.077262 8.223386 9.177913 5.574807 6.812901 38 H 10.968043 8.931084 10.784759 6.955773 8.937267 39 H 9.386363 7.220446 9.367253 4.969295 8.062794 40 H 7.080901 6.347632 7.469325 2.716930 5.603334 41 H 3.370826 5.078900 4.003742 3.170888 4.529640 42 H 3.392104 7.810211 4.588065 6.932726 6.068785 43 H 2.137154 7.923267 3.976937 6.554193 4.568835 44 H 2.783444 5.160958 2.709674 3.634153 2.581678 45 H 4.090471 4.596334 3.803751 2.544771 3.047865 46 H 4.263417 7.280265 6.127757 2.638602 3.063296 47 H 4.439473 8.510895 6.752212 3.891694 2.521596 48 H 3.086875 7.768241 5.615352 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743706 10.009857 7.271405 5.399492 42 H 11.085380 12.184613 13.843442 11.519455 9.460388 43 H 9.704461 11.105260 13.066678 11.492364 9.196630 44 H 5.979356 7.016384 8.971318 8.255882 6.075094 45 H 4.761625 5.419005 7.242098 6.629231 4.570234 46 H 5.819868 6.867585 8.431889 6.314241 3.971996 47 H 5.435429 7.015249 8.902933 7.514362 5.115269 48 H 6.733475 8.114481 9.912034 8.024172 5.638482 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446832 5.933761 4.492461 0.000000 45 H 4.541889 7.159915 6.058749 1.774487 0.000000 46 H 3.526082 6.463853 6.099975 4.760915 4.392314 47 H 4.919926 6.935398 6.024054 4.927447 4.838892 48 H 3.562829 5.198340 4.597862 4.426218 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696948230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153178946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3496 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3119 1492. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000212 -0.000003173 -0.000002184 2 9 -0.000000446 -0.000001467 -0.000001088 3 9 0.000002502 0.000003099 0.000001544 4 8 0.000000723 0.000001054 0.000000197 5 7 -0.000002361 0.000000991 0.000001193 6 7 -0.000002290 0.000001163 0.000001426 7 7 -0.000003032 0.000002487 0.000002605 8 7 0.000000421 -0.000001017 -0.000000768 9 7 -0.000000240 0.000001644 0.000001250 10 6 -0.000002764 0.000002561 0.000002348 11 6 -0.000002144 0.000000997 0.000001278 12 6 -0.000001487 -0.000000265 0.000000206 13 6 0.000000275 -0.000000082 -0.000000115 14 6 0.000000851 -0.000001321 -0.000001100 15 6 0.000002519 -0.000001076 -0.000001392 16 6 0.000000221 -0.000001798 -0.000001349 17 6 -0.000000546 -0.000002906 -0.000001860 18 6 -0.000000132 -0.000001561 -0.000001047 19 6 -0.000000357 0.000001139 0.000000741 20 6 -0.000000180 -0.000000896 -0.000000563 21 6 -0.000000993 -0.000001404 -0.000000708 22 6 -0.000001008 -0.000000752 -0.000000299 23 6 -0.000000179 0.000000404 0.000000410 24 6 0.000000611 0.000000910 0.000000547 25 6 0.000000649 0.000000244 0.000000010 26 6 0.000000816 0.000000342 0.000000103 27 6 0.000001369 0.000001523 0.000000785 28 6 0.000001834 0.000001930 0.000000881 29 6 0.000001437 0.000001234 0.000000513 30 6 0.000000700 0.000000040 -0.000000116 31 6 0.000000421 -0.000000340 -0.000000432 32 1 -0.000003196 0.000003140 0.000003016 33 1 -0.000002235 0.000000893 0.000001241 34 1 0.000000537 0.000000471 0.000000270 35 1 0.000000491 -0.000002059 -0.000001483 36 1 -0.000000918 -0.000003525 -0.000002247 37 1 -0.000001653 -0.000002286 -0.000001207 38 1 -0.000001689 -0.000001117 -0.000000387 39 1 0.000001236 0.000001823 0.000000965 40 1 0.000001282 0.000000640 0.000000103 41 1 0.000001713 0.000002104 0.000001095 42 1 0.000001784 0.000001577 0.000000662 43 1 0.000000453 -0.000000570 -0.000000509 44 1 -0.000001845 -0.000001069 -0.000000183 45 1 -0.000001809 -0.000000710 -0.000000007 46 1 0.000002958 -0.000000320 -0.000000966 47 1 0.000002995 -0.000001891 -0.000002085 48 1 0.000002916 -0.000000805 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003525 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000060 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -4.55D-11 DEPred=-7.24D-12 R= 6.28D+00 Trust test= 6.28D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.39592577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000015 0.000004 NO Predicted change in Energy=-9.211090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974803 6.693976 2 9 0 -2.038127 10.787585 2.824714 3 9 0 2.440947 9.512465 0.035170 4 8 0 1.047968 8.396772 4.481100 5 7 0 1.087944 11.138990 5.108306 6 7 0 2.083365 10.848641 5.971064 7 7 0 2.747600 12.428237 4.491595 8 7 0 -0.526357 7.362083 6.472249 9 7 0 3.815191 4.285606 11.925228 10 6 0 3.051656 11.648982 5.561519 11 6 0 1.503435 12.072355 4.231493 12 6 0 -0.148077 10.400036 5.135559 13 6 0 -0.088707 9.166192 4.191895 14 6 0 -1.387572 8.313193 4.362779 15 6 0 -1.368399 7.090117 3.438881 16 6 0 -1.515884 7.867164 5.790908 17 6 0 -2.201036 7.295017 8.054207 18 6 0 -0.886083 7.039122 7.760472 19 6 0 3.019297 4.756715 11.220318 20 6 0 0.115068 6.461038 8.663561 21 6 0 -0.087277 6.431120 10.051187 22 6 0 0.859982 5.870682 10.893296 23 6 0 2.038727 5.334184 10.354920 24 6 0 2.256664 5.367987 8.970768 25 6 0 1.300294 5.927592 8.137032 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189590 9.340264 2.017450 28 6 0 1.330599 9.824673 0.724677 29 6 0 0.366473 10.621250 0.122432 30 6 0 -0.777354 10.936646 0.850034 31 6 0 -0.915588 10.450051 2.140770 32 1 0 4.011460 11.675345 6.058949 33 1 0 0.873573 12.455473 3.441215 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246653 8.942982 4.115820 36 1 0 -2.738714 7.101032 8.971626 37 1 0 -0.983913 6.867231 10.480750 38 1 0 0.701025 5.852561 11.966630 39 1 0 3.171252 4.953705 8.558866 40 1 0 1.460916 5.950237 7.064513 41 1 0 1.965241 8.729727 2.462912 42 1 0 0.512655 10.983701 -0.889364 43 1 0 -1.563612 11.555344 0.430267 44 1 0 -0.969564 11.061132 4.855781 45 1 0 -0.295166 10.072931 6.166296 46 1 0 -0.483388 6.483233 3.642202 47 1 0 -2.259510 6.476101 3.593538 48 1 0 -1.340541 7.402890 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240706 4.790768 0.000000 5 N 5.404229 3.887235 5.496626 2.813316 0.000000 6 N 5.880674 5.185552 6.094922 3.050197 1.348895 7 N 7.594303 5.326670 5.334368 4.375109 2.190194 8 N 2.554237 5.227239 7.407093 2.741122 4.327971 9 N 9.347171 12.623646 13.060708 8.942832 10.043763 10 C 7.166392 5.842774 5.956358 3.969754 2.078860 11 C 6.565013 4.021482 5.004107 3.712097 1.346330 12 C 4.052351 3.010397 5.788333 2.423202 1.440328 13 C 4.016546 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745352 3.807494 5.653683 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927356 4.236828 17 C 1.715935 6.290641 9.527331 4.953481 5.854216 18 C 2.542637 6.303958 8.767374 4.042034 5.266847 19 C 8.187102 11.508045 12.167957 7.909059 9.045455 20 C 3.981205 7.579405 9.442989 4.702163 5.955632 21 C 4.702655 8.660630 10.779944 6.014851 6.926562 22 C 6.077075 9.883167 11.561182 6.894398 7.827717 23 C 6.762002 10.152060 11.140783 6.697970 7.882050 24 C 6.290517 9.251555 9.851679 5.549018 7.041946 25 C 4.973160 7.936328 8.932668 4.418863 6.031330 26 C 5.250952 2.377754 3.626516 2.353827 2.971195 27 C 6.422945 3.628302 2.350528 2.641933 3.577588 28 C 7.600968 4.084810 1.343788 4.028586 4.582850 29 C 7.841916 3.621063 2.353818 4.940722 5.064337 30 C 6.917147 2.347579 3.612445 4.792432 4.653295 31 C 5.584531 1.357130 4.071725 3.680850 3.646237 32 H 7.950026 6.917073 6.590180 4.692647 3.120632 33 H 6.755078 3.411733 4.766455 4.193427 2.135012 34 H 4.103580 4.773863 5.744242 0.976776 3.184123 35 H 2.854102 2.261194 6.240962 3.359509 4.114245 36 H 2.453040 7.201807 10.606797 6.015207 6.773009 37 H 4.428905 8.665762 11.306506 6.516428 7.169636 38 H 6.780368 10.743931 12.600872 7.913693 8.667909 39 H 7.116239 9.698056 9.693762 5.743798 7.382702 40 H 4.909276 7.322509 7.941133 3.581910 5.557788 41 H 6.564033 4.515821 2.594784 2.241726 3.684061 42 H 8.880976 4.509914 2.595691 5.985036 6.027198 43 H 7.355698 2.558905 4.512865 5.762480 5.393343 44 H 4.124459 2.311253 6.104772 3.362980 2.074409 45 H 3.460568 3.835990 6.737295 2.730092 2.041768 46 H 4.225131 4.648973 5.544246 2.590450 5.127828 47 H 3.521556 4.385088 6.631424 3.926340 5.936539 48 H 4.645038 3.482841 4.929888 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383825 6.348835 0.000000 9 N 9.029104 11.077053 7.618972 0.000000 10 C 1.321310 1.358097 5.657659 9.762125 0.000000 11 C 2.204519 1.319944 5.597116 11.187995 2.084516 12 C 2.424593 3.593499 3.340508 9.959586 3.461156 13 C 3.273221 4.333059 2.940469 9.943087 4.231075 14 C 4.589388 5.835224 2.469041 10.024013 5.680776 15 C 5.696764 6.822403 3.159797 10.332133 6.695202 16 C 4.677206 6.377217 1.303263 8.881317 5.934407 17 C 5.943384 7.970643 2.304699 7.761208 7.263696 18 C 5.150926 7.275422 1.375945 6.857771 6.449185 19 C 8.095814 10.207928 6.473312 1.162879 8.917757 20 C 5.511332 7.742286 2.454619 5.390908 6.720191 21 C 6.393245 8.655114 3.724014 4.831616 7.565454 22 C 7.106694 9.356624 4.867430 3.508648 8.162109 23 C 7.044815 9.230746 5.076137 2.592529 7.992458 24 C 6.250266 8.375628 4.238423 3.511323 7.190680 25 C 5.433354 7.592252 2.857608 4.834383 6.514202 26 C 3.988634 4.244570 4.400544 11.270060 4.569792 27 C 4.324939 4.252572 5.167486 11.428360 4.621460 28 C 5.398125 4.793341 6.522823 12.739969 5.448411 29 C 6.099666 5.293822 7.193017 13.832572 6.152245 30 C 5.866550 5.283097 6.667068 13.710862 6.112842 31 C 4.880958 4.781061 5.333738 12.494650 5.373824 32 H 2.099694 2.149602 6.274300 9.437161 1.081367 33 H 3.231972 2.148492 6.090122 12.139947 3.144864 34 H 3.182526 4.908115 1.902352 8.094361 4.277837 35 H 5.081586 6.101702 3.318345 10.928127 6.122463 36 H 6.804439 8.862812 3.348067 7.720366 8.114250 37 H 6.752561 8.984373 4.064766 5.637615 7.959258 38 H 7.925811 10.163864 5.828666 3.486415 8.952620 39 H 6.529202 8.520024 4.881247 3.491906 7.336560 40 H 5.057414 7.088015 2.508654 5.651563 6.104518 41 H 4.100107 4.290293 4.914600 10.616400 4.393599 42 H 7.039236 6.003031 8.269765 14.831891 6.964411 43 H 6.670855 5.986892 7.427307 14.625825 6.902117 44 H 3.257205 3.977301 4.061079 10.898565 4.124785 45 H 2.509432 4.196488 2.737837 9.140758 3.748454 46 H 5.573922 6.819372 2.963679 9.587276 6.547158 47 H 6.605474 7.829788 3.475019 10.541220 7.670732 48 H 6.033844 6.809996 4.161058 11.277622 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152566 4.730146 4.783375 3.914721 4.694305 18 C 6.595219 4.327882 4.230245 3.663204 4.348721 19 C 10.230352 8.882771 8.860130 8.893530 9.232952 20 C 7.284069 5.294501 5.230217 4.917837 5.467512 21 C 8.259705 6.318179 6.466214 6.131146 6.767433 22 C 9.124385 7.394780 7.527893 7.325641 7.875342 23 C 9.120627 7.595176 7.562614 7.517963 7.907174 24 C 8.244795 6.768540 6.539477 6.571778 6.834368 25 C 7.283722 5.577578 5.289797 5.211593 5.526844 26 C 3.187777 2.501882 1.520215 2.534914 3.003671 27 C 3.530552 3.554585 2.528350 3.632796 3.691468 28 C 4.168897 4.687581 3.803897 4.786315 4.704178 29 C 4.503639 5.044318 4.345678 5.136569 5.145630 30 C 4.233922 4.364592 3.844057 4.426539 4.674103 31 C 3.585339 3.091979 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156851 6.582599 7.538697 33 H 1.080761 2.852962 3.508400 4.808382 5.814936 34 H 4.295605 2.645910 1.921543 2.493251 3.074585 35 H 4.885643 2.750798 2.170793 1.093454 2.159325 36 H 8.073335 5.684209 5.842367 4.953422 5.699925 37 H 8.504906 6.461455 6.755465 6.299470 7.055879 38 H 9.958014 8.250093 8.488246 8.260478 8.862086 39 H 8.496055 7.238750 6.887874 7.048133 7.168468 40 H 6.745972 5.109837 4.582099 4.582228 4.738096 41 H 3.809764 3.794613 2.720034 3.876126 3.841093 42 H 5.328225 6.089083 5.429933 6.190919 6.118175 43 H 4.911557 5.047599 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182444 2.746398 4.181842 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093166 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720223 10.217205 6.712439 27 C 4.871201 7.219544 6.525793 10.442678 7.322249 28 C 6.131966 8.520189 7.885137 11.776858 8.707321 29 C 6.577224 8.976022 8.528786 12.829393 9.503759 30 C 5.863393 8.196855 7.934523 12.654995 9.048683 31 C 4.511670 6.824614 6.573915 11.416462 7.715003 32 H 6.717561 7.858972 6.955263 8.688588 7.011054 33 H 5.681825 7.573851 7.147673 11.153002 7.986330 34 H 2.438422 4.158143 3.134368 7.031792 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249187 9.674090 6.856977 42 H 7.645509 10.047784 9.609153 13.845686 10.576905 43 H 6.507029 8.756778 8.636389 13.551739 9.826344 44 H 3.372589 5.092157 4.961931 9.806326 6.069306 45 H 2.548819 3.861781 3.477726 8.049283 4.410260 46 H 2.756493 4.803655 4.175084 8.525111 5.056944 47 H 2.704897 4.535593 4.423418 9.433444 5.598569 48 H 3.435119 5.728406 5.400111 10.195719 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973710 9.007537 8.961581 7.862381 6.660566 27 C 8.639123 9.535580 9.288871 8.078754 7.007700 28 C 10.025486 10.920455 10.649297 9.419006 8.374435 29 C 10.786253 11.782316 11.638441 10.462440 9.334680 30 C 10.268261 11.367144 11.386867 10.303473 9.083368 31 C 8.911375 10.036433 10.117921 9.085122 7.830576 32 H 7.761412 8.185160 7.909322 7.165247 6.686219 33 H 8.994876 9.944505 9.993481 9.095128 8.052702 34 H 5.046307 5.933752 5.780070 4.672039 3.486337 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940128 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190137 8.970346 8.591793 7.330649 6.363156 42 H 11.865141 12.848917 12.675956 11.480419 10.375954 43 H 10.999970 12.151715 12.254731 11.216865 9.963321 44 H 7.014819 8.169431 8.490481 7.730043 6.501699 45 H 5.329013 6.429447 6.741465 6.042632 4.859334 46 H 6.421426 7.399880 7.262366 6.094693 4.867623 47 H 6.813358 7.961421 8.092904 7.109033 5.797965 48 H 7.821816 8.914311 8.894372 7.769375 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541922 5.454288 6.250317 7.045515 7.114156 33 H 3.003858 3.439694 3.809141 3.825682 3.427333 34 H 3.193489 3.610490 4.997585 5.877847 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098645 36 H 7.272075 8.294956 9.591126 10.017103 9.193428 37 H 8.274152 9.081160 10.453918 11.100043 10.457222 38 H 9.982892 10.554096 11.939663 12.772523 12.313092 39 H 8.090896 8.121515 9.406851 10.543304 10.526783 40 H 5.850904 6.085947 7.431135 8.438522 8.276102 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887290 4.937923 4.012287 45 H 3.452595 4.467015 5.684713 6.104647 5.407509 46 H 3.330281 3.687994 4.792465 5.498566 5.264552 47 H 4.011965 4.752239 5.686139 6.010543 5.442431 48 H 2.666320 3.208604 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413211 0.000000 33 H 2.985627 4.160224 0.000000 34 H 4.430154 4.904170 4.871775 0.000000 35 H 2.818477 7.099685 4.746419 3.496033 0.000000 36 H 7.823063 8.658688 8.503182 5.196759 5.216680 37 H 9.077254 8.223384 9.177895 5.574798 6.812899 38 H 10.968039 8.931097 10.784754 6.955768 8.937266 39 H 9.386375 7.220525 9.367294 4.969307 8.062796 40 H 7.080914 6.347701 7.469361 2.716949 5.603336 41 H 3.370826 5.078893 4.003748 3.170882 4.529639 42 H 3.392104 7.810190 4.588059 6.932723 6.068787 43 H 2.137154 7.923250 3.976922 6.554193 4.568838 44 H 2.783454 5.160957 2.709675 3.634153 2.581677 45 H 4.090477 4.596334 3.803751 2.544769 3.047874 46 H 4.263419 7.280272 6.127756 2.638595 3.063296 47 H 4.439475 8.510902 6.752206 3.891690 2.521595 48 H 3.086877 7.768241 5.615346 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326251 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753767 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743691 10.009844 7.271414 5.399504 42 H 11.085379 12.184602 13.843434 11.519464 9.460397 43 H 9.704462 11.105254 13.066675 11.492376 9.196642 44 H 5.979336 7.016359 8.971302 8.255899 6.075111 45 H 4.761616 5.418985 7.242085 6.629247 4.570254 46 H 5.819874 6.867585 8.431885 6.314225 3.971979 47 H 5.435439 7.015256 8.902934 7.514343 5.115248 48 H 6.733480 8.114480 9.912031 8.024161 5.638471 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933773 4.492473 0.000000 45 H 4.541882 7.159917 6.058757 1.774487 0.000000 46 H 3.526081 6.463854 6.099977 4.760914 4.392313 47 H 4.919925 6.935399 6.024057 4.927445 4.838896 48 H 3.562828 5.198342 4.597864 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694596695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150827277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3027 2456. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000382 -0.000003313 -0.000002226 2 9 -0.000000280 -0.000001578 -0.000000854 3 9 0.000002536 0.000003078 0.000001525 4 8 0.000000729 0.000000624 0.000000671 5 7 -0.000001830 0.000000468 0.000000867 6 7 -0.000002503 0.000001761 0.000001860 7 7 -0.000002688 0.000002192 0.000002134 8 7 0.000000364 -0.000000951 -0.000000857 9 7 -0.000000274 0.000001644 0.000001224 10 6 -0.000002916 0.000002241 0.000002433 11 6 -0.000002682 0.000001710 0.000001824 12 6 -0.000001446 -0.000000468 0.000000018 13 6 0.000000121 -0.000000117 -0.000000145 14 6 0.000000911 -0.000001225 -0.000001147 15 6 0.000002558 -0.000001065 -0.000001385 16 6 0.000000600 -0.000001664 -0.000001241 17 6 -0.000000500 -0.000002764 -0.000001871 18 6 -0.000000105 -0.000001655 -0.000001126 19 6 -0.000000226 0.000001111 0.000000853 20 6 -0.000000152 -0.000000925 -0.000000658 21 6 -0.000001027 -0.000001405 -0.000000736 22 6 -0.000001017 -0.000000766 -0.000000238 23 6 -0.000000220 0.000000415 0.000000320 24 6 0.000000615 0.000000935 0.000000486 25 6 0.000000647 0.000000269 0.000000034 26 6 0.000000551 0.000000370 0.000000034 27 6 0.000001475 0.000001549 0.000000654 28 6 0.000001754 0.000001970 0.000000957 29 6 0.000001507 0.000001214 0.000000463 30 6 0.000000761 0.000000046 -0.000000188 31 6 0.000000309 -0.000000416 -0.000000268 32 1 -0.000003166 0.000003134 0.000002995 33 1 -0.000002239 0.000000972 0.000001203 34 1 0.000000598 0.000000557 0.000000158 35 1 0.000000447 -0.000001936 -0.000001555 36 1 -0.000000945 -0.000003516 -0.000002227 37 1 -0.000001680 -0.000002308 -0.000001185 38 1 -0.000001698 -0.000001137 -0.000000364 39 1 0.000001229 0.000001847 0.000000977 40 1 0.000001288 0.000000647 0.000000155 41 1 0.000001668 0.000002145 0.000001026 42 1 0.000001774 0.000001586 0.000000660 43 1 0.000000438 -0.000000557 -0.000000507 44 1 -0.000001915 -0.000000980 -0.000000322 45 1 -0.000001836 -0.000000725 -0.000000091 46 1 0.000002946 -0.000000322 -0.000000971 47 1 0.000002985 -0.000001889 -0.000002075 48 1 0.000002916 -0.000000802 -0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000067 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= 2.36D-11 DEPred=-9.21D-12 R=-2.57D+00 Trust test=-2.57D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.92396465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86220 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 -0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00001 -0.00001 0.01010 D9 3.05678 -0.00000 0.00000 -0.00001 -0.00001 3.05678 D10 -0.01234 0.00000 0.00000 0.00001 0.00001 -0.01233 D11 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-0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000016 0.000004 NO Predicted change in Energy=-1.106666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974788 6.693969 2 9 0 -2.038126 10.787588 2.824720 3 9 0 2.440936 9.512464 0.035160 4 8 0 1.047965 8.396767 4.481097 5 7 0 1.087951 11.138981 5.108311 6 7 0 2.083363 10.848626 5.971078 7 7 0 2.747623 12.428211 4.491607 8 7 0 -0.526357 7.362089 6.472249 9 7 0 3.815199 4.285631 11.925233 10 6 0 3.051666 11.648954 5.561535 11 6 0 1.503454 12.072344 4.231501 12 6 0 -0.148075 10.400036 5.135555 13 6 0 -0.088707 9.166190 4.191892 14 6 0 -1.387574 8.313195 4.362778 15 6 0 -1.368407 7.090121 3.438878 16 6 0 -1.515885 7.867165 5.790906 17 6 0 -2.201040 7.295006 8.054201 18 6 0 -0.886085 7.039121 7.760469 19 6 0 3.019304 4.756735 11.220322 20 6 0 0.115068 6.461042 8.663559 21 6 0 -0.087286 6.431109 10.051185 22 6 0 0.859976 5.870676 10.893295 23 6 0 2.038731 5.334199 10.354922 24 6 0 2.256677 5.368016 8.970772 25 6 0 1.300305 5.927616 8.137034 26 6 0 0.048403 9.649376 2.757045 27 6 0 1.189585 9.340262 2.017443 28 6 0 1.330590 9.824673 0.724670 29 6 0 0.366465 10.621252 0.122430 30 6 0 -0.777360 10.936649 0.850036 31 6 0 -0.915590 10.450053 2.140771 32 1 0 4.011467 11.675309 6.058969 33 1 0 0.873600 12.455467 3.441220 34 1 0 0.878916 7.970453 5.343519 35 1 0 -2.246654 8.942988 4.115821 36 1 0 -2.738720 7.101015 8.971618 37 1 0 -0.983931 6.867203 10.480746 38 1 0 0.701011 5.852543 11.966628 39 1 0 3.171274 4.953751 8.558872 40 1 0 1.460934 5.950271 7.064516 41 1 0 1.965236 8.729723 2.462902 42 1 0 0.512643 10.983705 -0.889366 43 1 0 -1.563618 11.555350 0.430272 44 1 0 -0.969556 11.061137 4.855770 45 1 0 -0.295174 10.072932 6.166291 46 1 0 -0.483397 6.483234 3.642196 47 1 0 -2.259519 6.476107 3.593537 48 1 0 -1.340551 7.402894 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629171 4.240704 4.790773 0.000000 5 N 5.404239 3.887239 5.496634 2.813313 0.000000 6 N 5.880674 5.185554 6.094941 3.050197 1.348895 7 N 7.594312 5.326683 5.334375 4.375099 2.190194 8 N 2.554237 5.227232 7.407095 2.741119 4.327959 9 N 9.347171 12.623636 13.060713 8.942829 10.043740 10 C 7.166395 5.842781 5.956375 3.969746 2.078860 11 C 6.565027 4.021495 5.004112 3.712093 1.346330 12 C 4.052363 3.010390 5.788333 2.423203 1.440328 13 C 4.016551 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985206 5.901187 2.439843 3.830028 15 C 3.745343 3.807490 5.653684 2.938094 5.021351 16 C 1.737269 4.195220 7.175797 2.927354 4.236824 17 C 1.715935 6.290639 9.527333 4.953482 5.854219 18 C 2.542637 6.303953 8.767377 4.042033 5.266841 19 C 8.187103 11.508037 12.167963 7.909055 9.045433 20 C 3.981206 7.579399 9.442993 4.702161 5.955620 21 C 4.702655 8.660628 10.779954 6.014855 6.926561 22 C 6.077075 9.883163 11.561192 6.894400 7.827711 23 C 6.762003 10.152052 11.140788 6.697967 7.882031 24 C 6.290518 9.251543 9.851678 5.549009 7.041914 25 C 4.973161 7.936317 8.932667 4.418852 6.031300 26 C 5.250955 2.377753 3.626516 2.353829 2.971201 27 C 6.422948 3.628301 2.350528 2.641937 3.577594 28 C 7.600969 4.084809 1.343788 4.028590 4.582857 29 C 7.841916 3.621063 2.353818 4.940725 5.064345 30 C 6.917147 2.347579 3.612445 4.792434 4.653303 31 C 5.584533 1.357130 4.071725 3.680850 3.646243 32 H 7.950025 6.917080 6.590201 4.692639 3.120632 33 H 6.755098 3.411751 4.766451 4.193423 2.135012 34 H 4.103582 4.773859 5.744247 0.976776 3.184114 35 H 2.854103 2.261189 6.240961 3.359508 4.114245 36 H 2.453039 7.201805 10.606800 6.015208 6.773014 37 H 4.428905 8.665765 11.306520 6.516437 7.169647 38 H 6.780368 10.743929 12.600884 7.913698 8.667910 39 H 7.116239 9.698041 9.693757 5.743783 7.382661 40 H 4.909277 7.322495 7.941125 3.581890 5.557748 41 H 6.564037 4.515820 2.594784 2.241731 3.684066 42 H 8.880976 4.509914 2.595691 5.985039 6.027206 43 H 7.355698 2.558906 4.512865 5.762482 5.393350 44 H 4.124482 2.311241 6.104763 3.362981 2.074409 45 H 3.460576 3.835976 6.737299 2.730097 2.041768 46 H 4.225122 4.648970 5.544247 2.590451 5.127827 47 H 3.521541 4.385084 6.631425 3.926340 5.936538 48 H 4.645030 3.482838 4.929888 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383806 6.348817 0.000000 9 N 9.029071 11.077009 7.618973 0.000000 10 C 1.321310 1.358097 5.657637 9.762078 0.000000 11 C 2.204520 1.319944 5.597105 11.187965 2.084516 12 C 2.424593 3.593499 3.340504 9.959579 3.461156 13 C 3.273222 4.333057 2.940467 9.943083 4.231073 14 C 4.589384 5.835222 2.469042 10.024014 5.680771 15 C 5.696763 6.822401 3.159802 10.332142 6.695198 16 C 4.677196 6.377211 1.303263 8.881318 5.934397 17 C 5.943377 7.970642 2.304699 7.761209 7.263688 18 C 5.150910 7.275410 1.375945 6.857772 6.449167 19 C 8.095782 10.207887 6.473313 1.162879 8.917713 20 C 5.511310 7.742263 2.454619 5.390909 6.720164 21 C 6.393235 8.655105 3.724016 4.831616 7.565440 22 C 7.106679 9.356607 4.867431 3.508647 8.162088 23 C 7.044785 9.230710 5.076138 2.592529 7.992417 24 C 6.250223 8.375577 4.238423 3.511323 7.190625 25 C 5.433313 7.592207 2.857607 4.834383 6.514152 26 C 3.988643 4.244576 4.400542 11.270057 4.569800 27 C 4.324954 4.252575 5.167486 11.428361 4.621470 28 C 5.398142 4.793350 6.522824 12.739971 5.448428 29 C 6.099682 5.293839 7.193016 13.832572 6.152263 30 C 5.866562 5.283115 6.667065 13.710858 6.112859 31 C 4.880966 4.781074 5.333734 12.494645 5.373836 32 H 2.099694 2.149602 6.274274 9.437103 1.081367 33 H 3.231973 2.148492 6.090117 12.139922 3.144864 34 H 3.182515 4.908098 1.902349 8.094358 4.277820 35 H 5.081582 6.101705 3.318345 10.928126 6.122461 36 H 6.804433 8.862814 3.348067 7.720368 8.114245 37 H 6.752565 8.984380 4.064768 5.637615 7.959260 38 H 7.925804 10.163856 5.828667 3.486415 8.952607 39 H 6.529149 8.519958 4.881246 3.491907 7.336490 40 H 5.057361 7.087957 2.508652 5.651562 6.104455 41 H 4.100122 4.290290 4.914603 10.616404 4.393605 42 H 7.039254 6.003050 8.269764 14.831892 6.964432 43 H 6.670866 5.986913 7.427303 14.625820 6.902134 44 H 3.257205 3.977301 4.061082 10.898562 4.124785 45 H 2.509432 4.196489 2.737833 9.140757 3.748455 46 H 5.573921 6.819366 2.963685 9.587288 6.547152 47 H 6.605471 7.829786 3.475024 10.541231 7.670727 48 H 6.033847 6.809997 4.161062 11.277631 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152571 4.730155 4.783378 3.914721 4.694301 18 C 6.595214 4.327884 4.230245 3.663204 4.348722 19 C 10.230325 8.882765 8.860127 8.893531 9.232960 20 C 7.284056 5.294500 5.230216 4.917838 5.467516 21 C 8.259703 6.318187 6.466219 6.131148 6.767434 22 C 9.124377 7.394784 7.527896 7.325643 7.875345 23 C 9.120603 7.595171 7.562612 7.517964 7.907181 24 C 8.244758 6.768526 6.539469 6.571778 6.834378 25 C 7.283690 5.577564 5.289789 5.211592 5.526853 26 C 3.187784 2.501881 1.520215 2.534913 3.003670 27 C 3.530557 3.554585 2.528351 3.632797 3.691468 28 C 4.168905 4.687580 3.803897 4.786315 4.704178 29 C 4.503652 5.044315 4.345677 5.136568 5.145629 30 C 4.233937 4.364588 3.844057 4.426537 4.674101 31 C 3.585353 3.091975 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156848 6.582593 7.538692 33 H 1.080761 2.852962 3.508403 4.808388 5.814942 34 H 4.295595 2.645908 1.921543 2.493252 3.074590 35 H 4.885648 2.750796 2.170792 1.093455 2.159325 36 H 8.073342 5.684219 5.842370 4.953421 5.699919 37 H 8.504918 6.461472 6.755476 6.299473 7.055878 38 H 9.958013 8.250102 8.488252 8.260480 8.862088 39 H 8.496007 7.238729 6.887862 7.048133 7.168480 40 H 6.745929 5.109814 4.582084 4.582227 4.738109 41 H 3.809764 3.794616 2.720036 3.876127 3.841094 42 H 5.328238 6.089080 5.429933 6.190918 6.118174 43 H 4.911574 5.047594 4.693957 5.099721 5.387772 44 H 2.743725 1.090947 2.192590 2.822936 4.235049 45 H 3.313023 1.091353 2.182444 2.746393 4.181839 46 H 5.960957 4.205223 2.766984 2.164610 1.092196 47 H 6.773834 4.715212 3.508133 2.174146 1.093167 48 H 5.768581 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217951 5.720223 10.217203 6.712439 27 C 4.871202 7.219547 6.525795 10.442680 7.322251 28 C 6.131966 8.520191 7.885139 11.776861 8.707323 29 C 6.577223 8.976023 8.528786 12.829393 9.503760 30 C 5.863391 8.196854 7.934522 12.654992 9.048682 31 C 4.511668 6.824614 6.573913 11.416457 7.715000 32 H 6.717547 7.858960 6.955240 8.688533 7.011020 33 H 5.681830 7.573861 7.147672 11.152979 7.986322 34 H 2.438421 4.158144 3.134367 7.031789 3.726185 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596059 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645508 10.047784 9.609154 13.845687 10.576906 43 H 6.507026 8.756776 8.636386 13.551734 9.826341 44 H 3.372598 5.092176 4.961941 9.806324 6.069311 45 H 2.548815 3.861788 3.477728 8.049282 4.410261 46 H 2.756492 4.803650 4.175086 8.525121 5.056950 47 H 2.704896 4.535585 4.423418 9.433454 5.598573 48 H 3.435119 5.728402 5.400113 10.195727 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961579 7.862374 6.660559 27 C 8.639130 9.535587 9.288872 8.078750 7.007696 28 C 10.025493 10.920462 10.649299 9.419003 8.374432 29 C 10.786258 11.782320 11.638441 10.462436 9.334675 30 C 10.268264 11.367146 11.386865 10.303466 9.083361 31 C 8.911377 10.036434 10.117918 9.085114 7.830568 32 H 7.761391 8.185131 7.909272 7.165181 6.686160 33 H 8.994878 9.944501 9.993462 9.095098 8.052676 34 H 5.046310 5.933754 5.780067 4.672031 3.486328 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190147 8.970356 8.591797 7.330647 6.363153 42 H 11.865146 12.848923 12.675957 11.480415 10.375950 43 H 10.999971 12.151715 12.254727 11.216858 9.963314 44 H 7.014834 8.169442 8.490482 7.730035 6.501692 45 H 5.329024 6.429455 6.741464 6.042623 4.859324 46 H 6.421429 7.399886 7.262376 6.094706 4.867635 47 H 6.813357 7.961423 8.092913 7.109047 5.797978 48 H 7.821818 8.914315 8.894379 7.769384 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541930 5.454300 6.250336 7.045536 7.114174 33 H 3.003864 3.439693 3.809142 3.825689 3.427348 34 H 3.193490 3.610494 4.997590 5.877850 5.633201 35 H 2.759083 4.045832 5.007389 5.058867 4.098642 36 H 7.272077 8.294959 9.591128 10.017104 9.193428 37 H 8.274162 9.081172 10.453930 11.100053 10.457229 38 H 9.982898 10.554106 11.939673 12.772531 12.313096 39 H 8.090885 8.121506 9.406844 10.543296 10.526772 40 H 5.850891 6.085936 7.431125 8.438513 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959722 4.887280 4.937911 4.012274 45 H 3.452594 4.467018 5.684715 6.104644 5.407502 46 H 3.330279 3.687995 4.792465 5.498565 5.264550 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413223 0.000000 33 H 2.985642 4.160225 0.000000 34 H 4.430154 4.904151 4.871768 0.000000 35 H 2.818474 7.099682 4.746429 3.496034 0.000000 36 H 7.823063 8.658678 8.503195 5.196760 5.216680 37 H 9.077261 8.223381 9.177911 5.574806 6.812901 38 H 10.968042 8.931078 10.784757 6.955772 8.937267 39 H 9.386363 7.220442 9.367253 4.969295 8.062794 40 H 7.080902 6.347630 7.469325 2.716931 5.603335 41 H 3.370826 5.078901 4.003741 3.170889 4.529640 42 H 3.392104 7.810214 4.588066 6.932727 6.068785 43 H 2.137154 7.923269 3.976940 6.554193 4.568834 44 H 2.783443 5.160958 2.709674 3.634154 2.581678 45 H 4.090470 4.596334 3.803751 2.544771 3.047864 46 H 4.263417 7.280264 6.127757 2.638602 3.063296 47 H 4.439473 8.510894 6.752213 3.891694 2.521596 48 H 3.086875 7.768241 5.615353 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743706 10.009857 7.271406 5.399494 42 H 11.085380 12.184612 13.843442 11.519456 9.460389 43 H 9.704460 11.105259 13.066677 11.492365 9.196631 44 H 5.979357 7.016384 8.971317 8.255883 6.075096 45 H 4.761624 5.419004 7.242097 6.629232 4.570236 46 H 5.819868 6.867585 8.431889 6.314241 3.971995 47 H 5.435429 7.015250 8.902933 7.514362 5.115268 48 H 6.733475 8.114481 9.912034 8.024172 5.638482 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446832 5.933760 4.492459 0.000000 45 H 4.541889 7.159915 6.058748 1.774487 0.000000 46 H 3.526082 6.463853 6.099975 4.760915 4.392314 47 H 4.919927 6.935398 6.024055 4.927447 4.838891 48 H 3.562830 5.198341 4.597862 4.426218 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697244854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153475601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2988 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2395 2221. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003151 -0.000002169 2 9 -0.000000468 -0.000001464 -0.000001104 3 9 0.000002491 0.000003102 0.000001552 4 8 0.000000735 0.000001090 0.000000136 5 7 -0.000002431 0.000001081 0.000001299 6 7 -0.000002258 0.000001064 0.000001320 7 7 -0.000003062 0.000002592 0.000002699 8 7 0.000000429 -0.000001026 -0.000000745 9 7 -0.000000278 0.000001667 0.000001216 10 6 -0.000002767 0.000002575 0.000002340 11 6 -0.000002066 0.000000830 0.000001157 12 6 -0.000001498 -0.000000222 0.000000240 13 6 0.000000307 -0.000000076 -0.000000100 14 6 0.000000839 -0.000001336 -0.000001105 15 6 0.000002519 -0.000001069 -0.000001392 16 6 0.000000169 -0.000001807 -0.000001374 17 6 -0.000000546 -0.000002931 -0.000001863 18 6 -0.000000138 -0.000001547 -0.000001026 19 6 -0.000000110 0.000000990 0.000000960 20 6 -0.000000191 -0.000000892 -0.000000552 21 6 -0.000001007 -0.000001390 -0.000000761 22 6 -0.000001164 -0.000000678 -0.000000254 23 6 -0.000000260 0.000000451 0.000000344 24 6 0.000000626 0.000000919 0.000000380 25 6 0.000000595 0.000000272 -0.000000002 26 6 0.000000843 0.000000333 0.000000127 27 6 0.000001374 0.000001516 0.000000786 28 6 0.000001844 0.000001929 0.000000873 29 6 0.000001435 0.000001230 0.000000518 30 6 0.000000704 0.000000041 -0.000000125 31 6 0.000000417 -0.000000316 -0.000000438 32 1 -0.000003199 0.000003146 0.000003018 33 1 -0.000002244 0.000000890 0.000001228 34 1 0.000000536 0.000000459 0.000000287 35 1 0.000000487 -0.000002062 -0.000001480 36 1 -0.000000911 -0.000003527 -0.000002260 37 1 -0.000001638 -0.000002293 -0.000001202 38 1 -0.000001672 -0.000001129 -0.000000345 39 1 0.000001281 0.000001799 0.000000970 40 1 0.000001293 0.000000636 0.000000103 41 1 0.000001717 0.000002099 0.000001105 42 1 0.000001784 0.000001575 0.000000665 43 1 0.000000452 -0.000000570 -0.000000509 44 1 -0.000001846 -0.000001074 -0.000000173 45 1 -0.000001810 -0.000000710 0.000000002 46 1 0.000002963 -0.000000321 -0.000000965 47 1 0.000002995 -0.000001891 -0.000002085 48 1 0.000002916 -0.000000804 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000076 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.32D-11 DEPred=-1.11D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-9.40378275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 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2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -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 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.491406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996080 7.974805 6.693977 2 9 0 -2.038127 10.787584 2.824713 3 9 0 2.440949 9.512465 0.035172 4 8 0 1.047968 8.396772 4.481101 5 7 0 1.087943 11.138991 5.108304 6 7 0 2.083366 10.848643 5.971061 7 7 0 2.747596 12.428243 4.491593 8 7 0 -0.526357 7.362083 6.472249 9 7 0 3.815189 4.285601 11.925228 10 6 0 3.051655 11.648986 5.561516 11 6 0 1.503431 12.072357 4.231491 12 6 0 -0.148077 10.400036 5.135560 13 6 0 -0.088706 9.166192 4.191896 14 6 0 -1.387572 8.313192 4.362779 15 6 0 -1.368398 7.090117 3.438882 16 6 0 -1.515883 7.867164 5.790909 17 6 0 -2.201036 7.295019 8.054208 18 6 0 -0.886083 7.039123 7.760472 19 6 0 3.019296 4.756710 11.220318 20 6 0 0.115068 6.461038 8.663561 21 6 0 -0.087276 6.431121 10.051188 22 6 0 0.859983 5.870682 10.893297 23 6 0 2.038726 5.334181 10.354920 24 6 0 2.256663 5.367983 8.970768 25 6 0 1.300293 5.927589 8.137031 26 6 0 0.048406 9.649377 2.757048 27 6 0 1.189592 9.340265 2.017451 28 6 0 1.330600 9.824673 0.724678 29 6 0 0.366475 10.621249 0.122432 30 6 0 -0.777353 10.936645 0.850034 31 6 0 -0.915587 10.450051 2.140770 32 1 0 4.011459 11.675352 6.058944 33 1 0 0.873568 12.455474 3.441214 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246652 8.942981 4.115820 36 1 0 -2.738713 7.101035 8.971627 37 1 0 -0.983911 6.867234 10.480751 38 1 0 0.701026 5.852562 11.966631 39 1 0 3.171250 4.953699 8.558865 40 1 0 1.460914 5.950233 7.064512 41 1 0 1.965242 8.729728 2.462914 42 1 0 0.512656 10.983700 -0.889364 43 1 0 -1.563611 11.555343 0.430266 44 1 0 -0.969565 11.061131 4.855782 45 1 0 -0.295164 10.072931 6.166297 46 1 0 -0.483386 6.483232 3.642203 47 1 0 -2.259508 6.476101 3.593539 48 1 0 -1.340539 7.402889 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240706 4.790768 0.000000 5 N 5.404228 3.887235 5.496625 2.813316 0.000000 6 N 5.880674 5.185551 6.094918 3.050197 1.348895 7 N 7.594302 5.326668 5.334367 4.375111 2.190194 8 N 2.554237 5.227239 7.407093 2.741123 4.327973 9 N 9.347171 12.623647 13.060707 8.942833 10.043768 10 C 7.166392 5.842772 5.956355 3.969755 2.078860 11 C 6.565011 4.021480 5.004106 3.712099 1.346330 12 C 4.052349 3.010398 5.788333 2.423202 1.440328 13 C 4.016545 2.880685 4.878259 1.402738 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745353 3.807494 5.653683 2.938093 5.021351 16 C 1.737269 4.195225 7.175796 2.927356 4.236829 17 C 1.715935 6.290641 9.527331 4.953481 5.854216 18 C 2.542637 6.303958 8.767373 4.042035 5.266849 19 C 8.187103 11.508047 12.167957 7.909060 9.045460 20 C 3.981205 7.579406 9.442989 4.702164 5.955635 21 C 4.702655 8.660631 10.779943 6.014851 6.926563 22 C 6.077075 9.883168 11.561181 6.894398 7.827719 23 C 6.762002 10.152062 11.140783 6.697971 7.882055 24 C 6.290517 9.251556 9.851679 5.549019 7.041951 25 C 4.973160 7.936330 8.932668 4.418864 6.031334 26 C 5.250952 2.377754 3.626516 2.353827 2.971194 27 C 6.422945 3.628302 2.350528 2.641932 3.577586 28 C 7.600968 4.084810 1.343788 4.028585 4.582848 29 C 7.841916 3.621063 2.353818 4.940721 5.064336 30 C 6.917146 2.347579 3.612445 4.792432 4.653294 31 C 5.584531 1.357130 4.071725 3.680850 3.646236 32 H 7.950027 6.917072 6.590176 4.692649 3.120632 33 H 6.755075 3.411729 4.766456 4.193429 2.135012 34 H 4.103580 4.773864 5.744241 0.976776 3.184125 35 H 2.854102 2.261195 6.240962 3.359509 4.114245 36 H 2.453040 7.201807 10.606796 6.015207 6.773009 37 H 4.428905 8.665763 11.306505 6.516427 7.169636 38 H 6.780368 10.743932 12.600871 7.913692 8.667911 39 H 7.116239 9.698058 9.693763 5.743800 7.382708 40 H 4.909276 7.322510 7.941133 3.581912 5.557794 41 H 6.564033 4.515821 2.594784 2.241725 3.684060 42 H 8.880976 4.509914 2.595691 5.985035 6.027196 43 H 7.355698 2.558905 4.512865 5.762480 5.393341 44 H 4.124455 2.311254 6.104773 3.362980 2.074409 45 H 3.460567 3.835992 6.737294 2.730091 2.041768 46 H 4.225133 4.648973 5.544246 2.590450 5.127828 47 H 3.521558 4.385088 6.631424 3.926340 5.936539 48 H 4.645039 3.482841 4.929888 3.325332 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383828 6.348838 0.000000 9 N 9.029111 11.077062 7.618972 0.000000 10 C 1.321310 1.358097 5.657663 9.762134 0.000000 11 C 2.204519 1.319944 5.597118 11.188002 2.084516 12 C 2.424593 3.593499 3.340509 9.959588 3.461156 13 C 3.273220 4.333059 2.940470 9.943088 4.231075 14 C 4.589389 5.835224 2.469041 10.024013 5.680777 15 C 5.696765 6.822404 3.159797 10.332132 6.695202 16 C 4.677208 6.377219 1.303263 8.881318 5.934409 17 C 5.943386 7.970644 2.304699 7.761209 7.263698 18 C 5.150929 7.275425 1.375945 6.857772 6.449189 19 C 8.095820 10.207937 6.473313 1.162879 8.917766 20 C 5.511337 7.742290 2.454619 5.390909 6.720197 21 C 6.393248 8.655118 3.724014 4.831617 7.565459 22 C 7.106699 9.356629 4.867430 3.508648 8.162115 23 C 7.044821 9.230754 5.076137 2.592529 7.992466 24 C 6.250273 8.375637 4.238423 3.511323 7.190690 25 C 5.433361 7.592260 2.857608 4.834383 6.514211 26 C 3.988632 4.244569 4.400544 11.270061 4.569790 27 C 4.324936 4.252571 5.167486 11.428360 4.621458 28 C 5.398121 4.793339 6.522823 12.739970 5.448408 29 C 6.099663 5.293819 7.193017 13.832572 6.152241 30 C 5.866548 5.283094 6.667068 13.710863 6.112839 31 C 4.880956 4.781058 5.333738 12.494651 5.373822 32 H 2.099694 2.149602 6.274304 9.437172 1.081367 33 H 3.231972 2.148492 6.090124 12.139953 3.144864 34 H 3.182527 4.908118 1.902352 8.094362 4.277840 35 H 5.081587 6.101702 3.318345 10.928127 6.122463 36 H 6.804440 8.862812 3.348067 7.720367 8.114252 37 H 6.752564 8.984375 4.064766 5.637615 7.959261 38 H 7.925815 10.163868 5.828666 3.486416 8.952625 39 H 6.529210 8.520035 4.881247 3.491907 7.336572 40 H 5.057421 7.088024 2.508653 5.651563 6.104527 41 H 4.100104 4.290294 4.914600 10.616400 4.393597 42 H 7.039233 6.003028 8.269765 14.831892 6.964407 43 H 6.670853 5.986888 7.427307 14.625826 6.902114 44 H 3.257206 3.977300 4.061078 10.898566 4.124785 45 H 2.509432 4.196488 2.737838 9.140760 3.748454 46 H 5.573922 6.819373 2.963678 9.587275 6.547159 47 H 6.605475 7.829788 3.475018 10.541218 7.670732 48 H 6.033843 6.809995 4.161057 11.277621 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952256 2.506222 1.501652 2.481448 17 C 7.152566 4.730145 4.783375 3.914721 4.694306 18 C 6.595221 4.327882 4.230245 3.663204 4.348721 19 C 10.230358 8.882773 8.860131 8.893530 9.232951 20 C 7.284072 5.294502 5.230217 4.917837 5.467512 21 C 8.259707 6.318179 6.466214 6.131146 6.767432 22 C 9.124388 7.394780 7.527893 7.325641 7.875341 23 C 9.120633 7.595177 7.562615 7.517963 7.907173 24 C 8.244801 6.768542 6.539478 6.571778 6.834367 25 C 7.283728 5.577580 5.289798 5.211592 5.526842 26 C 3.187775 2.501882 1.520215 2.534915 3.003671 27 C 3.530552 3.554585 2.528350 3.632797 3.691468 28 C 4.168896 4.687580 3.803897 4.786315 4.704178 29 C 4.503637 5.044318 4.345678 5.136570 5.145631 30 C 4.233919 4.364593 3.844058 4.426539 4.674104 31 C 3.585337 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156851 6.582600 7.538698 33 H 1.080761 2.852962 3.508400 4.808381 5.814935 34 H 4.295607 2.645911 1.921543 2.493251 3.074584 35 H 4.885642 2.750799 2.170793 1.093454 2.159325 36 H 8.073334 5.684208 5.842366 4.953422 5.699926 37 H 8.504907 6.461454 6.755465 6.299470 7.055879 38 H 9.958017 8.250093 8.488246 8.260478 8.862085 39 H 8.496063 7.238753 6.887876 7.048133 7.168466 40 H 6.745978 5.109840 4.582100 4.582228 4.738094 41 H 3.809764 3.794613 2.720034 3.876126 3.841093 42 H 5.328223 6.089083 5.429933 6.190919 6.118175 43 H 4.911554 5.047599 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822932 4.235048 45 H 3.313023 1.091353 2.182444 2.746399 4.181842 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715214 3.508134 2.174146 1.093166 48 H 5.768575 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720223 10.217206 6.712439 27 C 4.871201 7.219544 6.525793 10.442679 7.322248 28 C 6.131966 8.520188 7.885137 11.776859 8.707320 29 C 6.577224 8.976022 8.528786 12.829394 9.503759 30 C 5.863393 8.196855 7.934523 12.654996 9.048684 31 C 4.511671 6.824613 6.573915 11.416463 7.715003 32 H 6.717563 7.858975 6.955267 8.688600 7.011060 33 H 5.681825 7.573849 7.147673 11.153007 7.986332 34 H 2.438422 4.158143 3.134368 7.031793 3.726188 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892627 7.118906 6.249186 9.674090 6.856976 42 H 7.645509 10.047784 9.609153 13.845686 10.576905 43 H 6.507029 8.756778 8.636389 13.551740 9.826345 44 H 3.372588 5.092155 4.961929 9.806327 6.069305 45 H 2.548820 3.861780 3.477726 8.049284 4.410260 46 H 2.756493 4.803655 4.175083 8.525109 5.056943 47 H 2.704897 4.535594 4.423418 9.433442 5.598568 48 H 3.435120 5.728406 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973710 9.007537 8.961581 7.862382 6.660566 27 C 8.639122 9.535579 9.288871 8.078755 7.007701 28 C 10.025485 10.920455 10.649297 9.419006 8.374435 29 C 10.786253 11.782315 11.638441 10.462441 9.334681 30 C 10.268261 11.367145 11.386868 10.303474 9.083369 31 C 8.911375 10.036433 10.117922 9.085123 7.830577 32 H 7.761417 8.185167 7.909332 7.165259 6.686228 33 H 8.994877 9.944507 9.993485 9.095134 8.052707 34 H 5.046307 5.933752 5.780070 4.672040 3.486338 35 H 6.797127 8.063770 8.385361 7.525356 6.151711 36 H 2.940128 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970345 8.591793 7.330649 6.363156 42 H 11.865141 12.848917 12.675956 11.480420 10.375955 43 H 10.999970 12.151715 12.254731 11.216866 9.963322 44 H 7.014817 8.169430 8.490482 7.730045 6.501700 45 H 5.329013 6.429447 6.741466 6.042633 4.859335 46 H 6.421426 7.399880 7.262365 6.094691 4.867621 47 H 6.813358 7.961420 8.092903 7.109031 5.797963 48 H 7.821815 8.914310 8.894371 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541921 5.454286 6.250313 7.045511 7.114152 33 H 3.003857 3.439695 3.809142 3.825681 3.427331 34 H 3.193489 3.610490 4.997585 5.877846 5.633200 35 H 2.759084 4.045832 5.007391 5.058870 4.098645 36 H 7.272075 8.294956 9.591126 10.017103 9.193428 37 H 8.274152 9.081159 10.453917 11.100043 10.457222 38 H 9.982892 10.554096 11.939662 12.772523 12.313092 39 H 8.090898 8.121516 9.406852 10.543305 10.526784 40 H 5.850905 6.085948 7.431135 8.438523 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726536 3.959730 4.887291 4.937925 4.012289 45 H 3.452595 4.467014 5.684713 6.104647 5.407509 46 H 3.330281 3.687995 4.792465 5.498566 5.264552 47 H 4.011965 4.752239 5.686139 6.010543 5.442431 48 H 2.666320 3.208605 3.972331 4.292073 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413208 0.000000 33 H 2.985624 4.160224 0.000000 34 H 4.430154 4.904174 4.871777 0.000000 35 H 2.818478 7.099686 4.746417 3.496033 0.000000 36 H 7.823062 8.658691 8.503180 5.196759 5.216680 37 H 9.077254 8.223388 9.177894 5.574798 6.812899 38 H 10.968039 8.931104 10.784756 6.955768 8.937266 39 H 9.386377 7.220538 9.367301 4.969309 8.062796 40 H 7.080915 6.347711 7.469366 2.716951 5.603336 41 H 3.370826 5.078891 4.003749 3.170882 4.529639 42 H 3.392104 7.810185 4.588058 6.932723 6.068787 43 H 2.137154 7.923246 3.976919 6.554193 4.568839 44 H 2.783456 5.160957 2.709675 3.634153 2.581676 45 H 4.090478 4.596334 3.803751 2.544768 3.047876 46 H 4.263419 7.280273 6.127756 2.638594 3.063296 47 H 4.439475 8.510903 6.752205 3.891689 2.521595 48 H 3.086877 7.768241 5.615345 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753767 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743690 10.009843 7.271415 5.399505 42 H 11.085379 12.184602 13.843434 11.519464 9.460398 43 H 9.704462 11.105254 13.066675 11.492377 9.196643 44 H 5.979333 7.016356 8.971300 8.255901 6.075113 45 H 4.761615 5.418984 7.242084 6.629249 4.570257 46 H 5.819875 6.867585 8.431885 6.314222 3.971976 47 H 5.435440 7.015257 8.902934 7.514340 5.115245 48 H 6.733481 8.114481 9.912031 8.024159 5.638469 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933774 4.492475 0.000000 45 H 4.541880 7.159917 6.058758 1.774487 0.000000 46 H 3.526081 6.463854 6.099977 4.760914 4.392313 47 H 4.919926 6.935399 6.024057 4.927445 4.838897 48 H 3.562829 5.198342 4.597864 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693864798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150095345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000004 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2771 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3097. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2247 849. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000419 -0.000003339 -0.000002244 2 9 -0.000000251 -0.000001586 -0.000000833 3 9 0.000002544 0.000003076 0.000001518 4 8 0.000000715 0.000000581 0.000000747 5 7 -0.000001737 0.000000353 0.000000761 6 7 -0.000002550 0.000001885 0.000001971 7 7 -0.000002638 0.000002080 0.000002025 8 7 0.000000349 -0.000000952 -0.000000857 9 7 -0.000000269 0.000001640 0.000001229 10 6 -0.000002921 0.000002213 0.000002446 11 6 -0.000002780 0.000001899 0.000001965 12 6 -0.000001428 -0.000000518 -0.000000025 13 6 0.000000098 -0.000000117 -0.000000156 14 6 0.000000919 -0.000001219 -0.000001147 15 6 0.000002561 -0.000001065 -0.000001380 16 6 0.000000659 -0.000001642 -0.000001219 17 6 -0.000000488 -0.000002740 -0.000001860 18 6 -0.000000083 -0.000001669 -0.000001168 19 6 -0.000000307 0.000001164 0.000000780 20 6 -0.000000141 -0.000000934 -0.000000656 21 6 -0.000001008 -0.000001414 -0.000000746 22 6 -0.000000951 -0.000000800 -0.000000253 23 6 -0.000000221 0.000000415 0.000000315 24 6 0.000000608 0.000000934 0.000000551 25 6 0.000000649 0.000000264 0.000000061 26 6 0.000000513 0.000000377 0.000000007 27 6 0.000001478 0.000001555 0.000000645 28 6 0.000001747 0.000001969 0.000000967 29 6 0.000001510 0.000001219 0.000000457 30 6 0.000000762 0.000000045 -0.000000183 31 6 0.000000300 -0.000000439 -0.000000252 32 1 -0.000003161 0.000003128 0.000002991 33 1 -0.000002231 0.000000980 0.000001210 34 1 0.000000600 0.000000571 0.000000137 35 1 0.000000445 -0.000001926 -0.000001563 36 1 -0.000000952 -0.000003514 -0.000002217 37 1 -0.000001687 -0.000002306 -0.000001181 38 1 -0.000001698 -0.000001137 -0.000000378 39 1 0.000001213 0.000001856 0.000000985 40 1 0.000001289 0.000000646 0.000000162 41 1 0.000001661 0.000002151 0.000001016 42 1 0.000001774 0.000001588 0.000000657 43 1 0.000000439 -0.000000556 -0.000000507 44 1 -0.000001919 -0.000000973 -0.000000335 45 1 -0.000001834 -0.000000727 -0.000000100 46 1 0.000002941 -0.000000321 -0.000000972 47 1 0.000002985 -0.000001891 -0.000002075 48 1 0.000002915 -0.000000803 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000087 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= -4.64D-11 DEPred=-1.49D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.25220926D-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= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.919479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974786 6.693968 2 9 0 -2.038127 10.787588 2.824721 3 9 0 2.440935 9.512465 0.035159 4 8 0 1.047965 8.396767 4.481097 5 7 0 1.087952 11.138979 5.108312 6 7 0 2.083362 10.848624 5.971081 7 7 0 2.747626 12.428207 4.491610 8 7 0 -0.526357 7.362089 6.472248 9 7 0 3.815200 4.285634 11.925234 10 6 0 3.051666 11.648950 5.561539 11 6 0 1.503457 12.072342 4.231503 12 6 0 -0.148076 10.400035 5.135555 13 6 0 -0.088708 9.166190 4.191891 14 6 0 -1.387575 8.313195 4.362777 15 6 0 -1.368407 7.090121 3.438878 16 6 0 -1.515885 7.867164 5.790905 17 6 0 -2.201040 7.295005 8.054200 18 6 0 -0.886085 7.039121 7.760469 19 6 0 3.019304 4.756738 11.220322 20 6 0 0.115068 6.461042 8.663559 21 6 0 -0.087285 6.431109 10.051184 22 6 0 0.859976 5.870677 10.893295 23 6 0 2.038732 5.334201 10.354922 24 6 0 2.256678 5.368018 8.970772 25 6 0 1.300305 5.927617 8.137034 26 6 0 0.048402 9.649376 2.757044 27 6 0 1.189585 9.340262 2.017442 28 6 0 1.330589 9.824673 0.724669 29 6 0 0.366463 10.621253 0.122429 30 6 0 -0.777361 10.936650 0.850036 31 6 0 -0.915591 10.450053 2.140771 32 1 0 4.011467 11.675304 6.058974 33 1 0 0.873605 12.455467 3.441221 34 1 0 0.878916 7.970453 5.343519 35 1 0 -2.246654 8.942988 4.115821 36 1 0 -2.738720 7.101014 8.971617 37 1 0 -0.983931 6.867204 10.480745 38 1 0 0.701011 5.852545 11.966628 39 1 0 3.171275 4.953753 8.558872 40 1 0 1.460935 5.950272 7.064516 41 1 0 1.965236 8.729723 2.462900 42 1 0 0.512642 10.983706 -0.889367 43 1 0 -1.563619 11.555351 0.430272 44 1 0 -0.969555 11.061138 4.855768 45 1 0 -0.295176 10.072932 6.166290 46 1 0 -0.483398 6.483233 3.642195 47 1 0 -2.259520 6.476107 3.593537 48 1 0 -1.340552 7.402894 2.391824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629171 4.240704 4.790774 0.000000 5 N 5.404239 3.887239 5.496635 2.813313 0.000000 6 N 5.880673 5.185554 6.094945 3.050197 1.348895 7 N 7.594312 5.326686 5.334376 4.375097 2.190194 8 N 2.554237 5.227231 7.407095 2.741118 4.327957 9 N 9.347172 12.623635 13.060714 8.942828 10.043737 10 C 7.166394 5.842782 5.956378 3.969745 2.078860 11 C 6.565028 4.021498 5.004113 3.712092 1.346330 12 C 4.052364 3.010389 5.788333 2.423203 1.440328 13 C 4.016551 2.880681 4.878261 1.402739 2.473106 14 C 2.852417 2.985206 5.901188 2.439843 3.830027 15 C 3.745342 3.807490 5.653684 2.938094 5.021351 16 C 1.737269 4.195219 7.175797 2.927354 4.236824 17 C 1.715935 6.290638 9.527334 4.953482 5.854218 18 C 2.542637 6.303952 8.767377 4.042033 5.266839 19 C 8.187103 11.508036 12.167963 7.909055 9.045430 20 C 3.981206 7.579398 9.442994 4.702161 5.955617 21 C 4.702655 8.660627 10.779954 6.014855 6.926558 22 C 6.077075 9.883162 11.561192 6.894400 7.827708 23 C 6.762003 10.152051 11.140789 6.697967 7.882028 24 C 6.290518 9.251542 9.851679 5.549008 7.041911 25 C 4.973161 7.936316 8.932668 4.418852 6.031298 26 C 5.250955 2.377753 3.626516 2.353829 2.971202 27 C 6.422948 3.628301 2.350528 2.641937 3.577595 28 C 7.600969 4.084809 1.343788 4.028590 4.582859 29 C 7.841916 3.621063 2.353818 4.940725 5.064347 30 C 6.917147 2.347579 3.612445 4.792434 4.653305 31 C 5.584533 1.357130 4.071725 3.680850 3.646245 32 H 7.950023 6.917082 6.590205 4.692638 3.120632 33 H 6.755100 3.411755 4.766450 4.193422 2.135012 34 H 4.103581 4.773859 5.744248 0.976776 3.184113 35 H 2.854103 2.261189 6.240961 3.359508 4.114245 36 H 2.453039 7.201805 10.606800 6.015208 6.773013 37 H 4.428905 8.665764 11.306520 6.516437 7.169645 38 H 6.780368 10.743928 12.600885 7.913698 8.667907 39 H 7.116239 9.698041 9.693758 5.743783 7.382658 40 H 4.909278 7.322494 7.941126 3.581890 5.557745 41 H 6.564037 4.515820 2.594784 2.241732 3.684066 42 H 8.880976 4.509914 2.595691 5.985040 6.027208 43 H 7.355698 2.558906 4.512865 5.762482 5.393352 44 H 4.124485 2.311240 6.104761 3.362981 2.074409 45 H 3.460575 3.835974 6.737299 2.730098 2.041768 46 H 4.225122 4.648969 5.544247 2.590451 5.127827 47 H 3.521540 4.385084 6.631425 3.926340 5.936538 48 H 4.645030 3.482838 4.929888 3.325335 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383803 6.348814 0.000000 9 N 9.029066 11.077002 7.618973 0.000000 10 C 1.321310 1.358097 5.657634 9.762071 0.000000 11 C 2.204520 1.319944 5.597103 11.187961 2.084516 12 C 2.424593 3.593499 3.340503 9.959578 3.461156 13 C 3.273222 4.333056 2.940466 9.943083 4.231073 14 C 4.589383 5.835221 2.469042 10.024014 5.680770 15 C 5.696763 6.822400 3.159803 10.332143 6.695198 16 C 4.677194 6.377210 1.303263 8.881318 5.934394 17 C 5.943374 7.970640 2.304699 7.761209 7.263685 18 C 5.150906 7.275407 1.375945 6.857772 6.449163 19 C 8.095777 10.207880 6.473313 1.162879 8.917705 20 C 5.511306 7.742259 2.454619 5.390909 6.720158 21 C 6.393230 8.655101 3.724015 4.831616 7.565434 22 C 7.106674 9.356601 4.867431 3.508648 8.162081 23 C 7.044780 9.230703 5.076138 2.592529 7.992410 24 C 6.250218 8.375571 4.238423 3.511323 7.190618 25 C 5.433309 7.592202 2.857607 4.834383 6.514146 26 C 3.988645 4.244577 4.400542 11.270057 4.569801 27 C 4.324957 4.252576 5.167487 11.428362 4.621472 28 C 5.398145 4.793352 6.522824 12.739972 5.448431 29 C 6.099686 5.293842 7.193016 13.832572 6.152267 30 C 5.866565 5.283119 6.667065 13.710858 6.112862 31 C 4.880968 4.781077 5.333734 12.494645 5.373838 32 H 2.099694 2.149602 6.274270 9.437094 1.081367 33 H 3.231973 2.148492 6.090116 12.139918 3.144864 34 H 3.182513 4.908095 1.902348 8.094358 4.277817 35 H 5.081582 6.101705 3.318345 10.928126 6.122461 36 H 6.804430 8.862812 3.348067 7.720368 8.114242 37 H 6.752560 8.984376 4.064768 5.637615 7.959255 38 H 7.925798 10.163850 5.828667 3.486415 8.952601 39 H 6.529144 8.519951 4.881246 3.491907 7.336483 40 H 5.057358 7.087952 2.508652 5.651563 6.104449 41 H 4.100125 4.290289 4.914603 10.616405 4.393607 42 H 7.039257 6.003053 8.269764 14.831892 6.964436 43 H 6.670869 5.986917 7.427303 14.625820 6.902138 44 H 3.257205 3.977302 4.061082 10.898563 4.124785 45 H 2.509432 4.196489 2.737832 9.140757 3.748454 46 H 5.573921 6.819364 2.963685 9.587289 6.547151 47 H 6.605470 7.829785 3.475025 10.541232 7.670726 48 H 6.033848 6.809998 4.161062 11.277632 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744100 2.547243 1.563284 0.000000 15 C 5.805032 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152570 4.730155 4.783378 3.914721 4.694300 18 C 6.595212 4.327884 4.230245 3.663204 4.348722 19 C 10.230320 8.882764 8.860127 8.893531 9.232961 20 C 7.284053 5.294499 5.230216 4.917838 5.467516 21 C 8.259701 6.318187 6.466218 6.131148 6.767434 22 C 9.124373 7.394784 7.527896 7.325643 7.875346 23 C 9.120599 7.595170 7.562611 7.517965 7.907182 24 C 8.244754 6.768525 6.539468 6.571778 6.834379 25 C 7.283687 5.577563 5.289788 5.211593 5.526854 26 C 3.187786 2.501880 1.520215 2.534913 3.003670 27 C 3.530558 3.554586 2.528351 3.632797 3.691468 28 C 4.168907 4.687580 3.803897 4.786315 4.704178 29 C 4.503654 5.044315 4.345677 5.136568 5.145630 30 C 4.233940 4.364588 3.844056 4.426536 4.674101 31 C 3.585356 3.091975 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156848 6.582592 7.538691 33 H 1.080761 2.852963 3.508403 4.808390 5.814943 34 H 4.295593 2.645908 1.921543 2.493252 3.074590 35 H 4.885650 2.750795 2.170792 1.093455 2.159325 36 H 8.073341 5.684220 5.842370 4.953421 5.699919 37 H 8.504916 6.461472 6.755475 6.299473 7.055878 38 H 9.958009 8.250102 8.488252 8.260480 8.862088 39 H 8.496002 7.238728 6.887861 7.048133 7.168481 40 H 6.745926 5.109814 4.582084 4.582227 4.738110 41 H 3.809764 3.794616 2.720036 3.876127 3.841094 42 H 5.328241 6.089080 5.429933 6.190918 6.118174 43 H 4.911577 5.047593 4.693957 5.099721 5.387772 44 H 2.743725 1.090947 2.192590 2.822936 4.235049 45 H 3.313023 1.091353 2.182444 2.746392 4.181838 46 H 5.960957 4.205223 2.766984 2.164610 1.092196 47 H 6.773835 4.715212 3.508133 2.174146 1.093167 48 H 5.768583 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217951 5.720223 10.217203 6.712438 27 C 4.871202 7.219547 6.525795 10.442680 7.322251 28 C 6.131966 8.520191 7.885139 11.776861 8.707323 29 C 6.577223 8.976023 8.528786 12.829393 9.503760 30 C 5.863391 8.196854 7.934522 12.654992 9.048681 31 C 4.511668 6.824613 6.573913 11.416457 7.715000 32 H 6.717545 7.858956 6.955235 8.688524 7.011013 33 H 5.681830 7.573862 7.147671 11.152976 7.986320 34 H 2.438420 4.158143 3.134367 7.031789 3.726185 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118912 6.249191 9.674095 6.856982 42 H 7.645508 10.047784 9.609154 13.845687 10.576906 43 H 6.507026 8.756776 8.636386 13.551734 9.826341 44 H 3.372599 5.092178 4.961942 9.806325 6.069312 45 H 2.548814 3.861787 3.477727 8.049282 4.410261 46 H 2.756492 4.803650 4.175086 8.525122 5.056950 47 H 2.704896 4.535585 4.423418 9.433455 5.598573 48 H 3.435119 5.728402 5.400113 10.195728 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961579 7.862374 6.660558 27 C 8.639130 9.535587 9.288873 8.078750 7.007696 28 C 10.025494 10.920463 10.649300 9.419004 8.374432 29 C 10.786258 11.782320 11.638442 10.462436 9.334676 30 C 10.268263 11.367146 11.386864 10.303466 9.083361 31 C 8.911376 10.036433 10.117917 9.085113 7.830568 32 H 7.761384 8.185123 7.909263 7.165173 6.686152 33 H 8.994876 9.944498 9.993459 9.095095 8.052674 34 H 5.046310 5.933754 5.780066 4.672030 3.486327 35 H 6.797127 8.063770 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190148 8.970356 8.591798 7.330648 6.363154 42 H 11.865146 12.848923 12.675957 11.480416 10.375951 43 H 10.999970 12.151714 12.254726 11.216857 9.963314 44 H 7.014835 8.169442 8.490482 7.730035 6.501692 45 H 5.329024 6.429455 6.741464 6.042623 4.859324 46 H 6.421430 7.399887 7.262377 6.094707 4.867636 47 H 6.813357 7.961424 8.092914 7.109048 5.797979 48 H 7.821818 8.914315 8.894380 7.769385 6.492920 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541932 5.454303 6.250340 7.045541 7.114178 33 H 3.003865 3.439693 3.809142 3.825691 3.427351 34 H 3.193491 3.610495 4.997590 5.877850 5.633202 35 H 2.759083 4.045832 5.007389 5.058867 4.098641 36 H 7.272077 8.294959 9.591128 10.017104 9.193427 37 H 8.274162 9.081172 10.453930 11.100053 10.457229 38 H 9.982898 10.554107 11.939673 12.772531 12.313095 39 H 8.090885 8.121507 9.406845 10.543296 10.526773 40 H 5.850891 6.085936 7.431126 8.438513 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726528 3.959721 4.887278 4.937909 4.012272 45 H 3.452594 4.467019 5.684715 6.104644 5.407501 46 H 3.330279 3.687995 4.792466 5.498566 5.264550 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413225 0.000000 33 H 2.985645 4.160225 0.000000 34 H 4.430154 4.904148 4.871766 0.000000 35 H 2.818474 7.099681 4.746431 3.496034 0.000000 36 H 7.823063 8.658674 8.503195 5.196759 5.216680 37 H 9.077260 8.223374 9.177910 5.574806 6.812901 38 H 10.968042 8.931070 10.784754 6.955772 8.937267 39 H 9.386363 7.220434 9.367249 4.969295 8.062794 40 H 7.080902 6.347623 7.469323 2.716930 5.603335 41 H 3.370826 5.078903 4.003740 3.170890 4.529640 42 H 3.392104 7.810219 4.588067 6.932727 6.068784 43 H 2.137154 7.923273 3.976943 6.554193 4.568834 44 H 2.783441 5.160958 2.709674 3.634154 2.581678 45 H 4.090469 4.596334 3.803751 2.544771 3.047862 46 H 4.263417 7.280262 6.127758 2.638602 3.063296 47 H 4.439473 8.510893 6.752215 3.891694 2.521596 48 H 3.086875 7.768242 5.615355 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743706 10.009858 7.271407 5.399494 42 H 11.085380 12.184612 13.843442 11.519457 9.460389 43 H 9.704460 11.105259 13.066677 11.492365 9.196631 44 H 5.979359 7.016385 8.971318 8.255883 6.075096 45 H 4.761624 5.419004 7.242097 6.629233 4.570236 46 H 5.819868 6.867586 8.431890 6.314242 3.971996 47 H 5.435429 7.015250 8.902934 7.514363 5.115269 48 H 6.733475 8.114481 9.912035 8.024173 5.638483 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446831 5.933758 4.492457 0.000000 45 H 4.541891 7.159914 6.058747 1.774487 0.000000 46 H 3.526082 6.463853 6.099975 4.760915 4.392314 47 H 4.919927 6.935398 6.024055 4.927448 4.838890 48 H 3.562830 5.198341 4.597862 4.426218 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697632438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153863222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000006 -0.000007 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2221. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000114 -0.000003126 -0.000002152 2 9 -0.000000500 -0.000001455 -0.000001132 3 9 0.000002480 0.000003105 0.000001559 4 8 0.000000749 0.000001149 0.000000041 5 7 -0.000002552 0.000001230 0.000001405 6 7 -0.000002191 0.000000906 0.000001208 7 7 -0.000003149 0.000002705 0.000002831 8 7 0.000000462 -0.000001020 -0.000000779 9 7 -0.000000246 0.000001650 0.000001245 10 6 -0.000002751 0.000002624 0.000002315 11 6 -0.000001928 0.000000624 0.000000989 12 6 -0.000001526 -0.000000170 0.000000287 13 6 0.000000342 -0.000000070 -0.000000089 14 6 0.000000824 -0.000001353 -0.000001096 15 6 0.000002514 -0.000001065 -0.000001396 16 6 0.000000065 -0.000001818 -0.000001415 17 6 -0.000000596 -0.000002949 -0.000001872 18 6 -0.000000182 -0.000001528 -0.000000968 19 6 -0.000000382 0.000001147 0.000000717 20 6 -0.000000182 -0.000000892 -0.000000539 21 6 -0.000000981 -0.000001411 -0.000000658 22 6 -0.000000992 -0.000000757 -0.000000322 23 6 -0.000000172 0.000000400 0.000000432 24 6 0.000000618 0.000000899 0.000000591 25 6 0.000000679 0.000000230 -0.000000002 26 6 0.000000886 0.000000328 0.000000151 27 6 0.000001365 0.000001510 0.000000802 28 6 0.000001855 0.000001927 0.000000860 29 6 0.000001425 0.000001227 0.000000526 30 6 0.000000702 0.000000040 -0.000000123 31 6 0.000000436 -0.000000293 -0.000000459 32 1 -0.000003209 0.000003150 0.000003023 33 1 -0.000002248 0.000000875 0.000001229 34 1 0.000000534 0.000000440 0.000000315 35 1 0.000000493 -0.000002078 -0.000001469 36 1 -0.000000903 -0.000003533 -0.000002266 37 1 -0.000001648 -0.000002284 -0.000001214 38 1 -0.000001690 -0.000001115 -0.000000401 39 1 0.000001234 0.000001822 0.000000959 40 1 0.000001283 0.000000644 0.000000073 41 1 0.000001723 0.000002092 0.000001118 42 1 0.000001785 0.000001572 0.000000668 43 1 0.000000453 -0.000000573 -0.000000508 44 1 -0.000001838 -0.000001085 -0.000000152 45 1 -0.000001810 -0.000000707 0.000000018 46 1 0.000002967 -0.000000322 -0.000000964 47 1 0.000002998 -0.000001889 -0.000002086 48 1 0.000002917 -0.000000805 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001497 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 0.000000099 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 5.64D-11 DEPred=-1.92D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.71126945D-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= 2.83018575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90090 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 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-0.00002 -0.01234 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D12 -3.04850 -0.00000 0.00000 -0.00001 -0.00001 -3.04851 D13 0.09834 0.00000 0.00000 -0.00000 -0.00000 0.09834 D14 -1.57562 0.00000 0.00000 0.00000 0.00000 -1.57562 D15 2.56755 0.00000 0.00000 0.00000 0.00000 2.56756 D16 0.51698 0.00000 0.00000 0.00000 0.00000 0.51698 D17 1.45052 -0.00000 0.00000 -0.00000 -0.00000 1.45052 D18 -0.68949 -0.00000 0.00000 -0.00000 -0.00000 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00000 -0.00000 -2.74006 D20 -0.00501 -0.00000 0.00000 -0.00001 -0.00001 -0.00501 D21 3.12896 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00847 0.00000 0.00000 0.00001 0.00001 0.00848 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D28 0.01449 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.645454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996079 7.974809 6.693979 2 9 0 -2.038127 10.787583 2.824712 3 9 0 2.440951 9.512465 0.035174 4 8 0 1.047969 8.396773 4.481102 5 7 0 1.087942 11.138994 5.108302 6 7 0 2.083368 10.848647 5.971056 7 7 0 2.747590 12.428250 4.491588 8 7 0 -0.526357 7.362082 6.472250 9 7 0 3.815187 4.285594 11.925227 10 6 0 3.051654 11.648994 5.561510 11 6 0 1.503426 12.072360 4.231488 12 6 0 -0.148077 10.400036 5.135561 13 6 0 -0.088706 9.166192 4.191897 14 6 0 -1.387571 8.313192 4.362780 15 6 0 -1.368396 7.090116 3.438883 16 6 0 -1.515883 7.867164 5.790909 17 6 0 -2.201035 7.295022 8.054210 18 6 0 -0.886083 7.039123 7.760474 19 6 0 3.019294 4.756705 11.220317 20 6 0 0.115067 6.461037 8.663562 21 6 0 -0.087275 6.431122 10.051189 22 6 0 0.859983 5.870681 10.893297 23 6 0 2.038725 5.334177 10.354920 24 6 0 2.256660 5.367977 8.970768 25 6 0 1.300291 5.927585 8.137031 26 6 0 0.048407 9.649377 2.757049 27 6 0 1.189593 9.340265 2.017453 28 6 0 1.330602 9.824673 0.724679 29 6 0 0.366476 10.621248 0.122433 30 6 0 -0.777352 10.936643 0.850034 31 6 0 -0.915586 10.450050 2.140770 32 1 0 4.011459 11.675361 6.058937 33 1 0 0.873560 12.455476 3.441212 34 1 0 0.878919 7.970453 5.343521 35 1 0 -2.246651 8.942981 4.115820 36 1 0 -2.738712 7.101039 8.971629 37 1 0 -0.983909 6.867237 10.480753 38 1 0 0.701027 5.852562 11.966631 39 1 0 3.171246 4.953691 8.558864 40 1 0 1.460911 5.950227 7.064512 41 1 0 1.965244 8.729729 2.462916 42 1 0 0.512659 10.983699 -0.889363 43 1 0 -1.563610 11.555341 0.430265 44 1 0 -0.969567 11.061130 4.855785 45 1 0 -0.295161 10.072931 6.166298 46 1 0 -0.483385 6.483232 3.642205 47 1 0 -2.259507 6.476100 3.593540 48 1 0 -1.340537 7.402888 2.391829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240706 4.790767 0.000000 5 N 5.404226 3.887233 5.496623 2.813317 0.000000 6 N 5.880675 5.185550 6.094911 3.050197 1.348895 7 N 7.594300 5.326664 5.334366 4.375115 2.190194 8 N 2.554236 5.227240 7.407092 2.741124 4.327977 9 N 9.347171 12.623649 13.060707 8.942834 10.043775 10 C 7.166393 5.842769 5.956349 3.969757 2.078860 11 C 6.565008 4.021476 5.004105 3.712101 1.346330 12 C 4.052346 3.010399 5.788333 2.423202 1.440328 13 C 4.016544 2.880685 4.878259 1.402738 2.473105 14 C 2.852418 2.985212 5.901187 2.439844 3.830029 15 C 3.745355 3.807494 5.653684 2.938093 5.021351 16 C 1.737268 4.195225 7.175796 2.927357 4.236830 17 C 1.715935 6.290641 9.527330 4.953481 5.854217 18 C 2.542637 6.303959 8.767373 4.042035 5.266852 19 C 8.187102 11.508049 12.167956 7.909060 9.045466 20 C 3.981205 7.579407 9.442988 4.702164 5.955639 21 C 4.702655 8.660632 10.779942 6.014851 6.926566 22 C 6.077075 9.883169 11.561180 6.894398 7.827723 23 C 6.762002 10.152063 11.140782 6.697972 7.882060 24 C 6.290517 9.251558 9.851679 5.549021 7.041958 25 C 4.973160 7.936331 8.932669 4.418866 6.031341 26 C 5.250951 2.377754 3.626516 2.353827 2.971192 27 C 6.422944 3.628302 2.350528 2.641931 3.577584 28 C 7.600967 4.084810 1.343788 4.028584 4.582846 29 C 7.841915 3.621063 2.353818 4.940721 5.064333 30 C 6.917146 2.347579 3.612445 4.792431 4.653291 31 C 5.584530 1.357130 4.071725 3.680849 3.646234 32 H 7.950028 6.917069 6.590169 4.692651 3.120632 33 H 6.755070 3.411724 4.766458 4.193431 2.135012 34 H 4.103580 4.773864 5.744240 0.976777 3.184128 35 H 2.854102 2.261195 6.240962 3.359509 4.114245 36 H 2.453040 7.201807 10.606796 6.015207 6.773009 37 H 4.428905 8.665763 11.306503 6.516427 7.169637 38 H 6.780368 10.743933 12.600869 7.913692 8.667914 39 H 7.116238 9.698060 9.693763 5.743802 7.382717 40 H 4.909276 7.322512 7.941134 3.581915 5.557802 41 H 6.564032 4.515821 2.594784 2.241724 3.684058 42 H 8.880976 4.509914 2.595691 5.985035 6.027193 43 H 7.355697 2.558905 4.512865 5.762480 5.393339 44 H 4.124449 2.311256 6.104775 3.362980 2.074409 45 H 3.460566 3.835994 6.737293 2.730090 2.041768 46 H 4.225134 4.648974 5.544246 2.590450 5.127829 47 H 3.521561 4.385088 6.631424 3.926340 5.936539 48 H 4.645041 3.482841 4.929888 3.325332 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383834 6.348844 0.000000 9 N 9.029120 11.077075 7.618972 0.000000 10 C 1.321310 1.358097 5.657670 9.762148 0.000000 11 C 2.204519 1.319944 5.597121 11.188011 2.084516 12 C 2.424593 3.593499 3.340510 9.959590 3.461156 13 C 3.273220 4.333060 2.940470 9.943088 4.231076 14 C 4.589390 5.835225 2.469041 10.024013 5.680778 15 C 5.696765 6.822404 3.159796 10.332130 6.695203 16 C 4.677210 6.377220 1.303263 8.881317 5.934412 17 C 5.943390 7.970645 2.304699 7.761208 7.263701 18 C 5.150934 7.275430 1.375945 6.857771 6.449195 19 C 8.095830 10.207949 6.473312 1.162879 8.917779 20 C 5.511344 7.742298 2.454619 5.390908 6.720205 21 C 6.393254 8.655124 3.724014 4.831616 7.565466 22 C 7.106706 9.356637 4.867430 3.508647 8.162124 23 C 7.044830 9.230765 5.076137 2.592529 7.992478 24 C 6.250283 8.375650 4.238423 3.511323 7.190704 25 C 5.433370 7.592271 2.857608 4.834383 6.514223 26 C 3.988628 4.244567 4.400544 11.270061 4.569788 27 C 4.324931 4.252570 5.167486 11.428360 4.621454 28 C 5.398115 4.793336 6.522823 12.739969 5.448403 29 C 6.099657 5.293815 7.193017 13.832572 6.152235 30 C 5.866543 5.283088 6.667069 13.710863 6.112834 31 C 4.880953 4.781054 5.333739 12.494652 5.373818 32 H 2.099694 2.149602 6.274312 9.437189 1.081367 33 H 3.231972 2.148492 6.090125 12.139960 3.144864 34 H 3.182530 4.908123 1.902353 8.094362 4.277845 35 H 5.081587 6.101701 3.318345 10.928127 6.122464 36 H 6.804444 8.862813 3.348067 7.720366 8.114255 37 H 6.752568 8.984378 4.064766 5.637615 7.959266 38 H 7.925822 10.163875 5.828666 3.486415 8.952633 39 H 6.529222 8.520050 4.881247 3.491906 7.336588 40 H 5.057432 7.088036 2.508653 5.651563 6.104541 41 H 4.100099 4.290296 4.914600 10.616400 4.393595 42 H 7.039227 6.003023 8.269765 14.831892 6.964401 43 H 6.670849 5.986882 7.427307 14.625827 6.902108 44 H 3.257206 3.977300 4.061078 10.898567 4.124784 45 H 2.509433 4.196488 2.737839 9.140760 3.748454 46 H 5.573923 6.819376 2.963677 9.587272 6.547161 47 H 6.605476 7.829789 3.475017 10.541215 7.670734 48 H 6.033842 6.809995 4.161056 11.277619 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952256 2.506222 1.501652 2.481448 17 C 7.152565 4.730144 4.783374 3.914722 4.694307 18 C 6.595223 4.327881 4.230245 3.663204 4.348721 19 C 10.230367 8.882775 8.860132 8.893530 9.232949 20 C 7.284077 5.294502 5.230218 4.917837 5.467511 21 C 8.259711 6.318179 6.466213 6.131146 6.767432 22 C 9.124393 7.394780 7.527893 7.325641 7.875340 23 C 9.120640 7.595179 7.562615 7.517963 7.907171 24 C 8.244810 6.768545 6.539479 6.571777 6.834365 25 C 7.283735 5.577582 5.289799 5.211592 5.526841 26 C 3.187773 2.501882 1.520215 2.534915 3.003671 27 C 3.530551 3.554585 2.528350 3.632797 3.691468 28 C 4.168894 4.687580 3.803896 4.786316 4.704178 29 C 4.503633 5.044318 4.345678 5.136570 5.145631 30 C 4.233915 4.364593 3.844058 4.426539 4.674104 31 C 3.585333 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156851 6.582602 7.538700 33 H 1.080761 2.852962 3.508400 4.808380 5.814934 34 H 4.295611 2.645911 1.921543 2.493251 3.074583 35 H 4.885640 2.750799 2.170793 1.093454 2.159325 36 H 8.073333 5.684206 5.842365 4.953422 5.699927 37 H 8.504908 6.461452 6.755464 6.299470 7.055879 38 H 9.958021 8.250092 8.488246 8.260478 8.862085 39 H 8.496074 7.238756 6.887877 7.048133 7.168463 40 H 6.745987 5.109843 4.582102 4.582227 4.738092 41 H 3.809765 3.794612 2.720033 3.876126 3.841093 42 H 5.328219 6.089084 5.429933 6.190920 6.118175 43 H 4.911549 5.047600 4.693958 5.099725 5.387775 44 H 2.743725 1.090947 2.192590 2.822931 4.235047 45 H 3.313023 1.091353 2.182444 2.746401 4.181843 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715214 3.508134 2.174146 1.093166 48 H 5.768574 4.234728 2.813639 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033518 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217948 5.720223 10.217207 6.712440 27 C 4.871201 7.219543 6.525793 10.442678 7.322248 28 C 6.131966 8.520188 7.885137 11.776858 8.707320 29 C 6.577224 8.976022 8.528786 12.829394 9.503760 30 C 5.863393 8.196855 7.934524 12.654996 9.048684 31 C 4.511671 6.824613 6.573915 11.416463 7.715004 32 H 6.717567 7.858980 6.955275 8.688616 7.011071 33 H 5.681824 7.573847 7.147674 11.153014 7.986335 34 H 2.438422 4.158144 3.134369 7.031793 3.726188 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748183 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892627 7.118906 6.249186 9.674090 6.856976 42 H 7.645509 10.047784 9.609153 13.845686 10.576905 43 H 6.507029 8.756778 8.636389 13.551741 9.826345 44 H 3.372586 5.092151 4.961927 9.806327 6.069304 45 H 2.548821 3.861780 3.477726 8.049285 4.410260 46 H 2.756493 4.803656 4.175083 8.525106 5.056942 47 H 2.704897 4.535596 4.423418 9.433440 5.598567 48 H 3.435120 5.728407 5.400111 10.195716 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973710 9.007537 8.961582 7.862383 6.660567 27 C 8.639121 9.535579 9.288871 8.078755 7.007702 28 C 10.025485 10.920454 10.649297 9.419007 8.374436 29 C 10.786252 11.782315 11.638442 10.462441 9.334681 30 C 10.268261 11.367145 11.386869 10.303475 9.083370 31 C 8.911375 10.036434 10.117923 9.085124 7.830578 32 H 7.761427 8.185179 7.909347 7.165276 6.686243 33 H 8.994879 9.944510 9.993491 9.095141 8.052713 34 H 5.046307 5.933752 5.780071 4.672041 3.486340 35 H 6.797127 8.063770 8.385361 7.525356 6.151711 36 H 2.940128 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970344 8.591792 7.330650 6.363156 42 H 11.865140 12.848917 12.675956 11.480420 10.375955 43 H 10.999971 12.151716 12.254732 11.216867 9.963323 44 H 7.014815 8.169429 8.490482 7.730046 6.501701 45 H 5.329012 6.429447 6.741466 6.042635 4.859337 46 H 6.421425 7.399878 7.262362 6.094688 4.867618 47 H 6.813357 7.961419 8.092901 7.109028 5.797960 48 H 7.821815 8.914309 8.894369 7.769371 6.492907 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396482 2.382984 2.727961 2.397223 1.386319 32 H 5.541918 5.454282 6.250307 7.045504 7.114147 33 H 3.003856 3.439696 3.809143 3.825679 3.427327 34 H 3.193489 3.610489 4.997584 5.877846 5.633200 35 H 2.759084 4.045832 5.007391 5.058870 4.098645 36 H 7.272074 8.294955 9.591125 10.017103 9.193427 37 H 8.274151 9.081157 10.453916 11.100042 10.457221 38 H 9.982891 10.554095 11.939661 12.772522 12.313092 39 H 8.090899 8.121517 9.406853 10.543306 10.526786 40 H 5.850907 6.085949 7.431137 8.438524 8.276105 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726538 3.959732 4.887293 4.937927 4.012292 45 H 3.452595 4.467014 5.684712 6.104647 5.407511 46 H 3.330281 3.687995 4.792466 5.498567 5.264552 47 H 4.011965 4.752239 5.686140 6.010543 5.442431 48 H 2.666320 3.208605 3.972331 4.292073 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413204 0.000000 33 H 2.985621 4.160224 0.000000 34 H 4.430154 4.904179 4.871780 0.000000 35 H 2.818478 7.099687 4.746413 3.496034 0.000000 36 H 7.823062 8.658696 8.503177 5.196759 5.216680 37 H 9.077253 8.223394 9.177894 5.574797 6.812899 38 H 10.968039 8.931114 10.784758 6.955767 8.937266 39 H 9.386378 7.220558 9.367310 4.969311 8.062796 40 H 7.080917 6.347727 7.469374 2.716954 5.603336 41 H 3.370826 5.078889 4.003752 3.170880 4.529639 42 H 3.392104 7.810177 4.588057 6.932722 6.068788 43 H 2.137154 7.923240 3.976914 6.554193 4.568839 44 H 2.783458 5.160957 2.709674 3.634153 2.581675 45 H 4.090479 4.596334 3.803751 2.544768 3.047878 46 H 4.263420 7.280276 6.127756 2.638593 3.063296 47 H 4.439475 8.510905 6.752203 3.891689 2.521595 48 H 3.086877 7.768241 5.615343 3.736389 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728693 2.465037 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753767 4.299855 4.961626 2.480205 0.000000 41 H 8.194094 8.743688 10.009842 7.271416 5.399506 42 H 11.085379 12.184601 13.843433 11.519465 9.460399 43 H 9.704461 11.105254 13.066675 11.492379 9.196644 44 H 5.979328 7.016353 8.971299 8.255903 6.075115 45 H 4.761614 5.418982 7.242083 6.629251 4.570259 46 H 5.819876 6.867585 8.431883 6.314219 3.971973 47 H 5.435442 7.015257 8.902933 7.514336 5.115242 48 H 6.733482 8.114481 9.912030 8.024156 5.638467 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446838 5.933777 4.492478 0.000000 45 H 4.541879 7.159918 6.058760 1.774487 0.000000 46 H 3.526081 6.463854 6.099978 4.760913 4.392313 47 H 4.919926 6.935399 6.024057 4.927444 4.838898 48 H 3.562829 5.198342 4.597864 4.426220 4.740101 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738683 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693289044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3149519547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000008 0.000008 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2650 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 365. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000471 -0.000003378 -0.000002267 2 9 -0.000000214 -0.000001596 -0.000000799 3 9 0.000002554 0.000003073 0.000001512 4 8 0.000000703 0.000000511 0.000000854 5 7 -0.000001613 0.000000174 0.000000629 6 7 -0.000002617 0.000002065 0.000002116 7 7 -0.000002540 0.000001929 0.000001879 8 7 0.000000339 -0.000000953 -0.000000862 9 7 -0.000000270 0.000001639 0.000001229 10 6 -0.000002937 0.000002176 0.000002460 11 6 -0.000002924 0.000002155 0.000002163 12 6 -0.000001400 -0.000000582 -0.000000083 13 6 0.000000052 -0.000000128 -0.000000163 14 6 0.000000937 -0.000001196 -0.000001148 15 6 0.000002564 -0.000001071 -0.000001376 16 6 0.000000745 -0.000001617 -0.000001171 17 6 -0.000000467 -0.000002703 -0.000001857 18 6 -0.000000057 -0.000001693 -0.000001212 19 6 -0.000000229 0.000001124 0.000000850 20 6 -0.000000145 -0.000000934 -0.000000678 21 6 -0.000001039 -0.000001401 -0.000000766 22 6 -0.000001003 -0.000000776 -0.000000225 23 6 -0.000000216 0.000000410 0.000000309 24 6 0.000000606 0.000000945 0.000000474 25 6 0.000000635 0.000000275 0.000000041 26 6 0.000000463 0.000000382 -0.000000019 27 6 0.000001491 0.000001560 0.000000625 28 6 0.000001736 0.000001973 0.000000978 29 6 0.000001520 0.000001221 0.000000449 30 6 0.000000766 0.000000046 -0.000000187 31 6 0.000000276 -0.000000462 -0.000000228 32 1 -0.000003155 0.000003121 0.000002985 33 1 -0.000002231 0.000000997 0.000001207 34 1 0.000000601 0.000000594 0.000000104 35 1 0.000000443 -0.000001909 -0.000001576 36 1 -0.000000958 -0.000003510 -0.000002203 37 1 -0.000001689 -0.000002308 -0.000001181 38 1 -0.000001702 -0.000001138 -0.000000356 39 1 0.000001224 0.000001853 0.000000980 40 1 0.000001284 0.000000646 0.000000182 41 1 0.000001654 0.000002159 0.000001003 42 1 0.000001773 0.000001590 0.000000655 43 1 0.000000438 -0.000000554 -0.000000507 44 1 -0.000001927 -0.000000959 -0.000000359 45 1 -0.000001834 -0.000000733 -0.000000117 46 1 0.000002937 -0.000000321 -0.000000973 47 1 0.000002984 -0.000001891 -0.000002074 48 1 0.000002915 -0.000000802 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000678 RMS 0.000000114 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= -4.55D-12 DEPred=-2.65D-11 R= 1.72D-01 Trust test= 1.72D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.33116355D-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= 2.83018571D-03 Quartic linear search produced a step of -0.42497. Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 0.00000 3.28296 R2 3.24265 0.00000 -0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 -0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 -0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 -0.00000 0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 -0.00000 0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 -0.00000 0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.959914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996079 7.974809 6.693977 2 9 0 -2.038124 10.787584 2.824718 3 9 0 2.440947 9.512465 0.035168 4 8 0 1.047970 8.396770 4.481102 5 7 0 1.087944 11.138994 5.108302 6 7 0 2.083369 10.848648 5.971056 7 7 0 2.747593 12.428248 4.491586 8 7 0 -0.526356 7.362082 6.472250 9 7 0 3.815185 4.285596 11.925230 10 6 0 3.051656 11.648991 5.561507 11 6 0 1.503426 12.072364 4.231490 12 6 0 -0.148075 10.400035 5.135560 13 6 0 -0.088704 9.166191 4.191896 14 6 0 -1.387569 8.313192 4.362780 15 6 0 -1.368394 7.090115 3.438884 16 6 0 -1.515882 7.867165 5.790909 17 6 0 -2.201035 7.295023 8.054208 18 6 0 -0.886083 7.039123 7.760473 19 6 0 3.019292 4.756707 11.220320 20 6 0 0.115067 6.461037 8.663562 21 6 0 -0.087279 6.431118 10.051188 22 6 0 0.859979 5.870677 10.893297 23 6 0 2.038723 5.334179 10.354922 24 6 0 2.256662 5.367982 8.970770 25 6 0 1.300293 5.927589 8.137033 26 6 0 0.048408 9.649376 2.757048 27 6 0 1.189592 9.340264 2.017450 28 6 0 1.330599 9.824673 0.724676 29 6 0 0.366473 10.621250 0.122433 30 6 0 -0.777354 10.936645 0.850036 31 6 0 -0.915586 10.450050 2.140772 32 1 0 4.011463 11.675356 6.058932 33 1 0 0.873559 12.455482 3.441217 34 1 0 0.878919 7.970451 5.343521 35 1 0 -2.246649 8.942981 4.115819 36 1 0 -2.738713 7.101040 8.971628 37 1 0 -0.983915 6.867229 10.480752 38 1 0 0.701021 5.852556 11.966631 39 1 0 3.171250 4.953700 8.558868 40 1 0 1.460915 5.950235 7.064514 41 1 0 1.965243 8.729727 2.462910 42 1 0 0.512653 10.983701 -0.889363 43 1 0 -1.563612 11.555343 0.430270 44 1 0 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6.290636 9.527332 4.953480 5.854217 18 C 2.542637 6.303954 8.767376 4.042034 5.266852 19 C 8.187102 11.508044 12.167963 7.909060 9.045466 20 C 3.981205 7.579403 9.442993 4.702163 5.955640 21 C 4.702655 8.660628 10.779948 6.014852 6.926570 22 C 6.077075 9.883165 11.561187 6.894399 7.827726 23 C 6.762002 10.152059 11.140789 6.697971 7.882061 24 C 6.290518 9.251553 9.851684 5.549019 7.041955 25 C 4.973160 7.936326 8.932673 4.418863 6.031338 26 C 5.250950 2.377754 3.626516 2.353828 2.971194 27 C 6.422944 3.628301 2.350528 2.641935 3.577587 28 C 7.600966 4.084810 1.343788 4.028588 4.582848 29 C 7.841913 3.621063 2.353818 4.940724 5.064334 30 C 6.917142 2.347579 3.612445 4.792433 4.653290 31 C 5.584527 1.357130 4.071725 3.680850 3.646233 32 H 7.950030 6.917065 6.590171 4.692650 3.120632 33 H 6.755071 3.411723 4.766468 4.193438 2.135012 34 H 4.103579 4.773861 5.744245 0.976776 3.184130 35 H 2.854102 2.261191 6.240960 3.359508 4.114245 36 H 2.453039 7.201801 10.606798 6.015206 6.773010 37 H 4.428905 8.665760 11.306510 6.516429 7.169643 38 H 6.780368 10.743929 12.600877 7.913694 8.667919 39 H 7.116239 9.698054 9.693768 5.743798 7.382711 40 H 4.909276 7.322507 7.941137 3.581910 5.557796 41 H 6.564034 4.515821 2.594784 2.241729 3.684063 42 H 8.880973 4.509914 2.595691 5.985038 6.027194 43 H 7.355693 2.558905 4.512865 5.762481 5.393337 44 H 4.124449 2.311249 6.104775 3.362981 2.074409 45 H 3.460568 3.835989 6.737294 2.730089 2.041768 46 H 4.225132 4.648975 5.544249 2.590449 5.127830 47 H 3.521559 4.385088 6.631424 3.926339 5.936540 48 H 4.645040 3.482844 4.929886 3.325331 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383834 6.348843 0.000000 9 N 9.029120 11.077075 7.618972 0.000000 10 C 1.321310 1.358097 5.657669 9.762147 0.000000 11 C 2.204519 1.319944 5.597122 11.188012 2.084516 12 C 2.424593 3.593499 3.340509 9.959589 3.461156 13 C 3.273221 4.333060 2.940470 9.943088 4.231075 14 C 4.589390 5.835224 2.469041 10.024013 5.680777 15 C 5.696766 6.822404 3.159795 10.332129 6.695202 16 C 4.677210 6.377220 1.303263 8.881317 5.934411 17 C 5.943390 7.970646 2.304699 7.761208 7.263702 18 C 5.150935 7.275431 1.375945 6.857771 6.449196 19 C 8.095830 10.207949 6.473312 1.162879 8.917779 20 C 5.511345 7.742299 2.454619 5.390908 6.720206 21 C 6.393259 8.655129 3.724015 4.831616 7.565471 22 C 7.106710 9.356641 4.867430 3.508647 8.162129 23 C 7.044830 9.230765 5.076137 2.592529 7.992479 24 C 6.250280 8.375647 4.238423 3.511323 7.190700 25 C 5.433367 7.592268 2.857607 4.834383 6.514219 26 C 3.988630 4.244567 4.400544 11.270062 4.569787 27 C 4.324936 4.252571 5.167488 11.428364 4.621456 28 C 5.398119 4.793338 6.522825 12.739974 5.448405 29 C 6.099659 5.293815 7.193017 13.832575 6.152235 30 C 5.866543 5.283088 6.667067 13.710863 6.112833 31 C 4.880952 4.781053 5.333737 12.494651 5.373817 32 H 2.099694 2.149602 6.274310 9.437189 1.081367 33 H 3.231972 2.148492 6.090127 12.139962 3.144864 34 H 3.182533 4.908125 1.902352 8.094362 4.277846 35 H 5.081588 6.101700 3.318345 10.928127 6.122463 36 H 6.804445 8.862814 3.348067 7.720367 8.114256 37 H 6.752575 8.984386 4.064766 5.637615 7.959274 38 H 7.925827 10.163882 5.828667 3.486415 8.952640 39 H 6.529216 8.520043 4.881247 3.491906 7.336580 40 H 5.057425 7.088029 2.508653 5.651563 6.104532 41 H 4.100106 4.290298 4.914603 10.616405 4.393598 42 H 7.039229 6.003023 8.269765 14.831895 6.964401 43 H 6.670848 5.986880 7.427305 14.625826 6.902107 44 H 3.257206 3.977300 4.061076 10.898566 4.124785 45 H 2.509432 4.196488 2.737838 9.140759 3.748454 46 H 5.573924 6.819376 2.963675 9.587271 6.547160 47 H 6.605476 7.829789 3.475016 10.541215 7.670733 48 H 6.033843 6.809995 4.161056 11.277618 6.882413 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952255 2.506222 1.501652 2.481448 17 C 7.152565 4.730144 4.783374 3.914721 4.694305 18 C 6.595224 4.327882 4.230245 3.663204 4.348719 19 C 10.230368 8.882774 8.860131 8.893530 9.232948 20 C 7.284078 5.294502 5.230218 4.917837 5.467509 21 C 8.259715 6.318181 6.466215 6.131146 6.767430 22 C 9.124397 7.394782 7.527894 7.325641 7.875339 23 C 9.120641 7.595178 7.562615 7.517963 7.907171 24 C 8.244809 6.768542 6.539477 6.571777 6.834365 25 C 7.283734 5.577579 5.289798 5.211592 5.526840 26 C 3.187778 2.501881 1.520215 2.534914 3.003671 27 C 3.530558 3.554586 2.528351 3.632796 3.691468 28 C 4.168900 4.687581 3.803897 4.786315 4.704178 29 C 4.503638 5.044317 4.345678 5.136568 5.145631 30 C 4.233917 4.364591 3.844057 4.426537 4.674104 31 C 3.585335 3.091978 2.557174 3.118693 3.630330 32 H 3.128483 4.447563 5.156850 6.582600 7.538697 33 H 1.080761 2.852962 3.508405 4.808383 5.814940 34 H 4.295615 2.645911 1.921543 2.493250 3.074582 35 H 4.885641 2.750799 2.170793 1.093454 2.159325 36 H 8.073333 5.684206 5.842365 4.953421 5.699926 37 H 8.504914 6.461457 6.755467 6.299470 7.055878 38 H 9.958026 8.250096 8.488248 8.260478 8.862083 39 H 8.496070 7.238752 6.887875 7.048132 7.168464 40 H 6.745984 5.109838 4.582099 4.582227 4.738092 41 H 3.809773 3.794615 2.720035 3.876126 3.841092 42 H 5.328223 6.089082 5.429933 6.190918 6.118176 43 H 4.911549 5.047597 4.693957 5.099723 5.387776 44 H 2.743725 1.090947 2.192590 2.822930 4.235046 45 H 3.313023 1.091353 2.182443 2.746400 4.181842 46 H 5.960963 4.205222 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093166 48 H 5.768578 4.234728 2.813639 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850660 6.217948 5.720223 10.217207 6.712440 27 C 4.871201 7.219544 6.525794 10.442682 7.322251 28 C 6.131966 8.520188 7.885138 11.776863 8.707323 29 C 6.577223 8.976021 8.528786 12.829396 9.503761 30 C 5.863391 8.196852 7.934522 12.654997 9.048683 31 C 4.511668 6.824610 6.573913 11.416462 7.715002 32 H 6.717566 7.858981 6.955276 8.688615 7.011072 33 H 5.681825 7.573847 7.147675 11.153015 7.986337 34 H 2.438421 4.158142 3.134368 7.031793 3.726188 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892629 7.118909 6.249190 9.674095 6.856981 42 H 7.645508 10.047782 9.609153 13.845690 10.576906 43 H 6.507026 8.756773 8.636387 13.551740 9.826343 44 H 3.372584 5.092150 4.961927 9.806326 6.069303 45 H 2.548819 3.861780 3.477726 8.049283 4.410260 46 H 2.756492 4.803654 4.175081 8.525105 5.056940 47 H 2.704897 4.535594 4.423416 9.433439 5.598566 48 H 3.435119 5.728406 5.400110 10.195715 6.506957 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973711 9.007539 8.961583 7.862382 6.660567 27 C 8.639126 9.535583 9.288874 8.078758 7.007703 28 C 10.025489 10.920459 10.649301 9.419010 8.374438 29 C 10.786255 11.782318 11.638444 10.462443 9.334682 30 C 10.268261 11.367145 11.386868 10.303474 9.083368 31 C 8.911375 10.036433 10.117922 9.085122 7.830576 32 H 7.761433 8.185184 7.909347 7.165270 6.686238 33 H 8.994882 9.944513 9.993492 9.095141 8.052713 34 H 5.046308 5.933753 5.780071 4.672040 3.486338 35 H 6.797128 8.063771 8.385361 7.525356 6.151711 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190141 8.970351 8.591798 7.330654 6.363160 42 H 11.865143 12.848920 12.675959 11.480422 10.375957 43 H 10.999969 12.151715 12.254731 11.216866 9.963321 44 H 7.014817 8.169430 8.490481 7.730043 6.501698 45 H 5.329015 6.429449 6.741465 6.042631 4.859333 46 H 6.421422 7.399876 7.262361 6.094688 4.867618 47 H 6.813355 7.961418 8.092900 7.109029 5.797961 48 H 7.821814 8.914308 8.894368 7.769371 6.492907 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541917 5.454282 6.250308 7.045504 7.114145 33 H 3.003863 3.439705 3.809151 3.825686 3.427331 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045830 5.007388 5.058866 4.098642 36 H 7.272073 8.294956 9.591125 10.017101 9.193424 37 H 8.274154 9.081163 10.453921 11.100045 10.457222 38 H 9.982894 10.554100 11.939667 12.772526 12.313093 39 H 8.090897 8.121518 9.406856 10.543308 10.526784 40 H 5.850905 6.085949 7.431137 8.438524 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726537 3.959732 4.887292 4.937925 4.012288 45 H 3.452595 4.467015 5.684712 6.104646 5.407508 46 H 3.330282 3.687997 4.792468 5.498569 5.264554 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666320 3.208603 3.972330 4.292074 3.896376 31 32 33 34 35 31 C 0.000000 32 H 6.413202 0.000000 33 H 2.985625 4.160224 0.000000 34 H 4.430154 4.904178 4.871785 0.000000 35 H 2.818474 7.099686 4.746415 3.496033 0.000000 36 H 7.823059 8.658697 8.503176 5.196758 5.216680 37 H 9.077254 8.223404 9.177899 5.574799 6.812900 38 H 10.968039 8.931122 10.784763 6.955769 8.937267 39 H 9.386376 7.220548 9.367308 4.969308 8.062796 40 H 7.080914 6.347717 7.469372 2.716949 5.603336 41 H 3.370826 5.078890 4.003762 3.170886 4.529639 42 H 3.392104 7.810177 4.588062 6.932725 6.068784 43 H 2.137154 7.923238 3.976915 6.554193 4.568835 44 H 2.783455 5.160957 2.709673 3.634153 2.581674 45 H 4.090477 4.596334 3.803750 2.544767 3.047878 46 H 4.263421 7.280273 6.127763 2.638591 3.063296 47 H 4.439475 8.510903 6.752208 3.891687 2.521595 48 H 3.086879 7.768238 5.615349 3.736387 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326250 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743695 10.009849 7.271418 5.399508 42 H 11.085377 12.184604 13.843437 11.519467 9.460399 43 H 9.704457 11.105253 13.066675 11.492377 9.196641 44 H 5.979327 7.016357 8.971301 8.255899 6.075110 45 H 4.761614 5.418987 7.242086 6.629246 4.570253 46 H 5.819874 6.867582 8.431881 6.314219 3.971974 47 H 5.435441 7.015254 8.902931 7.514338 5.115245 48 H 6.733481 8.114479 9.912029 8.024156 5.638467 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446839 5.933775 4.492473 0.000000 45 H 4.541881 7.159916 6.058756 1.774487 0.000000 46 H 3.526083 6.463857 6.099980 4.760913 4.392312 47 H 4.919925 6.935399 6.024057 4.927443 4.838897 48 H 3.562826 5.198343 4.597867 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334365 0.0738683 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693099912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3149330525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000455 -0.000003224 -0.000002215 2 9 -0.000000320 -0.000001558 -0.000001012 3 9 0.000002491 0.000003097 0.000001556 4 8 0.000000775 0.000000818 0.000000449 5 7 -0.000001972 0.000000630 0.000001341 6 7 -0.000002451 0.000001595 0.000001336 7 7 -0.000002661 0.000002584 0.000002406 8 7 0.000000278 -0.000000974 -0.000000717 9 7 -0.000000248 0.000001639 0.000001235 10 6 -0.000002965 0.000002157 0.000002589 11 6 -0.000002588 0.000001098 0.000001436 12 6 -0.000001380 -0.000000297 0.000000163 13 6 0.000000213 -0.000000108 -0.000000065 14 6 0.000000841 -0.000001272 -0.000001167 15 6 0.000002555 -0.000001096 -0.000001395 16 6 0.000000636 -0.000001815 -0.000001183 17 6 -0.000000503 -0.000002850 -0.000001817 18 6 -0.000000000 -0.000001547 -0.000001332 19 6 -0.000000526 0.000001259 0.000000609 20 6 -0.000000146 -0.000000921 -0.000000614 21 6 -0.000001004 -0.000001422 -0.000000680 22 6 -0.000000823 -0.000000828 -0.000000312 23 6 -0.000000105 0.000000361 0.000000382 24 6 0.000000555 0.000000915 0.000000691 25 6 0.000000710 0.000000234 0.000000047 26 6 0.000000750 0.000000273 0.000000078 27 6 0.000001477 0.000001521 0.000000701 28 6 0.000001847 0.000001910 0.000000973 29 6 0.000001514 0.000001210 0.000000444 30 6 0.000000723 0.000000066 -0.000000217 31 6 0.000000161 -0.000000282 -0.000000200 32 1 -0.000003160 0.000003178 0.000002991 33 1 -0.000002276 0.000000992 0.000001123 34 1 0.000000586 0.000000568 0.000000160 35 1 0.000000448 -0.000001951 -0.000001518 36 1 -0.000000947 -0.000003524 -0.000002222 37 1 -0.000001675 -0.000002286 -0.000001192 38 1 -0.000001709 -0.000001108 -0.000000409 39 1 0.000001167 0.000001856 0.000000976 40 1 0.000001261 0.000000635 0.000000172 41 1 0.000001665 0.000002142 0.000001059 42 1 0.000001777 0.000001589 0.000000647 43 1 0.000000426 -0.000000554 -0.000000514 44 1 -0.000001879 -0.000000988 -0.000000320 45 1 -0.000001885 -0.000000744 -0.000000103 46 1 0.000002931 -0.000000301 -0.000000974 47 1 0.000002980 -0.000001884 -0.000002073 48 1 0.000002912 -0.000000793 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000055 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= -6.05D-11 DEPred=-1.96D-11 R= 3.09D+00 Trust test= 3.09D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.77848728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018578D-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 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 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0.00000 -3.10098 D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03132 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000015 0.000004 NO Predicted change in Energy=-6.129652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974802 6.693975 2 9 0 -2.038131 10.787580 2.824709 3 9 0 2.440949 9.512467 0.035171 4 8 0 1.047965 8.396775 4.481102 5 7 0 1.087941 11.138988 5.108313 6 7 0 2.083349 10.848639 5.971085 7 7 0 2.747610 12.428223 4.491614 8 7 0 -0.526357 7.362085 6.472246 9 7 0 3.815197 4.285610 11.925221 10 6 0 3.051650 11.648971 5.561546 11 6 0 1.503445 12.072347 4.231500 12 6 0 -0.148084 10.400039 5.135555 13 6 0 -0.088710 9.166193 4.191894 14 6 0 -1.387574 8.313193 4.362777 15 6 0 -1.368400 7.090117 3.438880 16 6 0 -1.515885 7.867164 5.790906 17 6 0 -2.201034 7.295020 8.054206 18 6 0 -0.886082 7.039125 7.760470 19 6 0 3.019302 4.756719 11.220312 20 6 0 0.115070 6.461041 8.663558 21 6 0 -0.087269 6.431131 10.051185 22 6 0 0.859991 5.870693 10.893293 23 6 0 2.038731 5.334188 10.354915 24 6 0 2.256663 5.367983 8.970763 25 6 0 1.300292 5.927587 8.137027 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189590 9.340266 2.017450 28 6 0 1.330599 9.824673 0.724676 29 6 0 0.366472 10.621247 0.122429 30 6 0 -0.777357 10.936641 0.850030 31 6 0 -0.915591 10.450048 2.140766 32 1 0 4.011449 11.675332 6.058986 33 1 0 0.873594 12.455465 3.441213 34 1 0 0.878915 7.970457 5.343521 35 1 0 -2.246655 8.942982 4.115818 36 1 0 -2.738711 7.101034 8.971626 37 1 0 -0.983902 6.867248 10.480750 38 1 0 0.701038 5.852579 11.966628 39 1 0 3.171248 4.953695 8.558859 40 1 0 1.460910 5.950226 7.064507 41 1 0 1.965242 8.729731 2.462914 42 1 0 0.512654 10.983697 -0.889367 43 1 0 -1.563615 11.555337 0.430261 44 1 0 -0.969566 11.061138 4.855768 45 1 0 -0.295184 10.072936 6.166291 46 1 0 -0.483388 6.483234 3.642200 47 1 0 -2.259510 6.476101 3.593537 48 1 0 -1.340542 7.402890 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629167 4.240705 4.790769 0.000000 5 N 5.404224 3.887243 5.496632 2.813311 0.000000 6 N 5.880657 5.185558 6.094941 3.050197 1.348895 7 N 7.594297 5.326688 5.334375 4.375097 2.190194 8 N 2.554237 5.227237 7.407090 2.741119 4.327964 9 N 9.347170 12.623644 13.060699 8.942827 10.043752 10 C 7.166378 5.842786 5.956377 3.969747 2.078860 11 C 6.565013 4.021499 5.004106 3.712087 1.346330 12 C 4.052350 3.010395 5.788332 2.423202 1.440328 13 C 4.016546 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901188 2.439844 3.830028 15 C 3.745352 3.807490 5.653684 2.938095 5.021351 16 C 1.737269 4.195223 7.175795 2.927354 4.236823 17 C 1.715935 6.290641 9.527329 4.953478 5.854207 18 C 2.542637 6.303957 8.767371 4.042030 5.266838 19 C 8.187101 11.508044 12.167950 7.909054 9.045444 20 C 3.981205 7.579405 9.442985 4.702159 5.955621 21 C 4.702656 8.660628 10.779938 6.014844 6.926545 22 C 6.077076 9.883165 11.561174 6.894391 7.827700 23 C 6.762002 10.152059 11.140777 6.697966 7.882039 24 C 6.290517 9.251555 9.851675 5.549017 7.041941 25 C 4.973160 7.936329 8.932666 4.418862 6.031326 26 C 5.250952 2.377754 3.626516 2.353827 2.971201 27 C 6.422945 3.628302 2.350528 2.641933 3.577592 28 C 7.600968 4.084810 1.343788 4.028586 4.582856 29 C 7.841917 3.621063 2.353818 4.940722 5.064346 30 C 6.917147 2.347579 3.612445 4.792432 4.653305 31 C 5.584532 1.357130 4.071725 3.680850 3.646245 32 H 7.950007 6.917086 6.590205 4.692642 3.120632 33 H 6.755087 3.411754 4.766441 4.193416 2.135012 34 H 4.103577 4.773862 5.744242 0.976776 3.184117 35 H 2.854103 2.261192 6.240963 3.359509 4.114246 36 H 2.453040 7.201807 10.606795 6.015203 6.773000 37 H 4.428906 8.665758 11.306498 6.516419 7.169614 38 H 6.780368 10.743927 12.600862 7.913684 8.667889 39 H 7.116238 9.698058 9.693760 5.743799 7.382702 40 H 4.909275 7.322511 7.941133 3.581914 5.557792 41 H 6.564033 4.515821 2.594784 2.241727 3.684062 42 H 8.880977 4.509914 2.595691 5.985036 6.027207 43 H 7.355699 2.558906 4.512865 5.762481 5.393354 44 H 4.124469 2.311248 6.104764 3.362980 2.074409 45 H 3.460559 3.835981 6.737297 2.730097 2.041768 46 H 4.225131 4.648969 5.544245 2.590451 5.127826 47 H 3.521556 4.385084 6.631425 3.926341 5.936538 48 H 4.645039 3.482836 4.929889 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348821 0.000000 9 N 9.029085 11.077022 7.618971 0.000000 10 C 1.321310 1.358097 5.657642 9.762093 0.000000 11 C 2.204519 1.319945 5.597108 11.187976 2.084516 12 C 2.424592 3.593499 3.340509 9.959589 3.461156 13 C 3.273222 4.333057 2.940468 9.943084 4.231075 14 C 4.589384 5.835222 2.469041 10.024012 5.680772 15 C 5.696764 6.822401 3.159797 10.332131 6.695200 16 C 4.677194 6.377210 1.303263 8.881316 5.934395 17 C 5.943362 7.970629 2.304699 7.761207 7.263673 18 C 5.150905 7.275405 1.375945 6.857771 6.449162 19 C 8.095794 10.207898 6.473311 1.162879 8.917725 20 C 5.511311 7.742263 2.454619 5.390907 6.720163 21 C 6.393214 8.655085 3.724014 4.831616 7.565417 22 C 7.106665 9.356592 4.867429 3.508647 8.162071 23 C 7.044795 9.230718 5.076137 2.592529 7.992427 24 C 6.250256 8.375607 4.238423 3.511322 7.190659 25 C 5.433344 7.592235 2.857608 4.834382 6.514184 26 C 3.988644 4.244577 4.400542 11.270056 4.569802 27 C 4.324954 4.252575 5.167484 11.428354 4.621472 28 C 5.398142 4.793351 6.522821 12.739963 5.448430 29 C 6.099684 5.293841 7.193015 13.832566 6.152267 30 C 5.866565 5.283119 6.667066 13.710858 6.112863 31 C 4.880969 4.781077 5.333736 12.494647 5.373839 32 H 2.099694 2.149602 6.274279 9.437120 1.081367 33 H 3.231973 2.148492 6.090119 12.139932 3.144864 34 H 3.182519 4.908100 1.902348 8.094357 4.277824 35 H 5.081583 6.101706 3.318345 10.928126 6.122463 36 H 6.804414 8.862797 3.348067 7.720365 8.114226 37 H 6.752524 8.984340 4.064764 5.637615 7.959216 38 H 7.925777 10.163828 5.828665 3.486415 8.952576 39 H 6.529201 8.520007 4.881247 3.491905 7.336546 40 H 5.057415 7.088005 2.508655 5.651562 6.104510 41 H 4.100120 4.290288 4.914598 10.616393 4.393606 42 H 7.039256 6.003053 8.269763 14.831885 6.964436 43 H 6.670870 5.986918 7.427305 14.625822 6.902140 44 H 3.257204 3.977302 4.061088 10.898573 4.124785 45 H 2.509430 4.196488 2.737840 9.140769 3.748453 46 H 5.573922 6.819366 2.963678 9.587273 6.547154 47 H 6.605471 7.829786 3.475018 10.541217 7.670728 48 H 6.033848 6.809998 4.161057 11.277620 6.882419 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406631 2.952256 2.506222 1.501652 2.481448 17 C 7.152560 4.730146 4.783374 3.914721 4.694306 18 C 6.595210 4.327882 4.230243 3.663203 4.348721 19 C 10.230334 8.882774 8.860128 8.893529 9.232950 20 C 7.284056 5.294503 5.230215 4.917837 5.467512 21 C 8.259687 6.318176 6.466210 6.131145 6.767433 22 C 9.124365 7.394778 7.527889 7.325640 7.875342 23 C 9.120610 7.595178 7.562612 7.517963 7.907173 24 C 8.244783 6.768547 6.539478 6.571778 6.834366 25 C 7.283714 5.577585 5.289799 5.211593 5.526842 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530551 3.554585 2.528351 3.632797 3.691469 28 C 4.168900 4.687580 3.803897 4.786315 4.704178 29 C 4.503650 5.044317 4.345677 5.136569 5.145629 30 C 4.233938 4.364591 3.844057 4.426538 4.674101 31 C 3.585353 3.091978 2.557174 3.118694 3.630326 32 H 3.128483 4.447562 5.156851 6.582595 7.538695 33 H 1.080761 2.852963 3.508398 4.808386 5.814938 34 H 4.295594 2.645911 1.921543 2.493251 3.074586 35 H 4.885649 2.750797 2.170793 1.093455 2.159325 36 H 8.073329 5.684208 5.842365 4.953422 5.699926 37 H 8.504885 6.461448 6.755459 6.299468 7.055880 38 H 9.957991 8.250089 8.488241 8.260477 8.862086 39 H 8.496047 7.238760 6.887877 7.048134 7.168465 40 H 6.745969 5.109849 4.582104 4.582229 4.738093 41 H 3.809756 3.794613 2.720034 3.876127 3.841094 42 H 5.328237 6.089082 5.429933 6.190919 6.118173 43 H 4.911576 5.047597 4.693958 5.099723 5.387772 44 H 2.743727 1.090947 2.192590 2.822936 4.235049 45 H 3.313024 1.091353 2.182443 2.746393 4.181838 46 H 5.960953 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612043 5.694902 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033518 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451633 2.423868 23 C 6.315176 5.207085 4.265265 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452699 2.423958 25 C 4.146938 3.759790 2.481440 3.719217 1.402341 26 C 3.850660 6.217948 5.720221 10.217202 6.712437 27 C 4.871200 7.219542 6.525790 10.442673 7.322245 28 C 6.131965 8.520187 7.885134 11.776852 8.707317 29 C 6.577224 8.976022 8.528784 12.829388 9.503757 30 C 5.863392 8.196854 7.934522 12.654992 9.048682 31 C 4.511670 6.824613 6.573913 11.416459 7.715001 32 H 6.717546 7.858943 6.955233 8.688547 7.011019 33 H 5.681828 7.573853 7.147670 11.152988 7.986323 34 H 2.438419 4.158139 3.134363 7.031788 3.726183 35 H 2.120691 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748184 2.727459 4.585513 2.162159 38 H 6.863879 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881997 4.631238 2.673054 3.409293 40 H 3.762714 4.024650 2.679260 4.596059 2.151553 41 H 4.892627 7.118905 6.249184 9.674084 6.856973 42 H 7.645508 10.047783 9.609151 13.845680 10.576902 43 H 6.507028 8.756778 8.636388 13.551736 9.826343 44 H 3.372598 5.092168 4.961940 9.806334 6.069315 45 H 2.548814 3.861776 3.477726 8.049293 4.410265 46 H 2.756492 4.803655 4.175083 8.525108 5.056943 47 H 2.704897 4.535594 4.423418 9.433442 5.598568 48 H 3.435120 5.728406 5.400111 10.195717 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386693 0.000000 26 C 7.973706 9.007533 8.961578 7.862380 6.660566 27 C 8.639117 9.535574 9.288866 8.078752 7.007699 28 C 10.025480 10.920449 10.649292 9.419004 8.374434 29 C 10.786248 11.782310 11.638437 10.462438 9.334679 30 C 10.268257 11.367140 11.386865 10.303472 9.083368 31 C 8.911371 10.036429 10.117919 9.085122 7.830577 32 H 7.761365 8.185111 7.909282 7.165220 6.686194 33 H 8.994865 9.944491 9.993468 9.095120 8.052697 34 H 5.046300 5.933746 5.780066 4.672039 3.486338 35 H 6.797126 8.063769 8.385360 7.525356 6.151712 36 H 2.940129 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410627 2.157125 1.085248 2.151019 40 H 3.398290 3.876471 3.397082 2.146169 1.084716 41 H 8.190130 8.970339 8.591787 7.330646 6.363154 42 H 11.865136 12.848912 12.675952 11.480417 10.375953 43 H 10.999967 12.151712 12.254729 11.216865 9.963322 44 H 7.014825 8.169438 8.490491 7.730055 6.501712 45 H 5.329013 6.429450 6.741474 6.042646 4.859348 46 H 6.421426 7.399880 7.262364 6.094690 4.867620 47 H 6.813360 7.961422 8.092903 7.109029 5.797961 48 H 7.821816 8.914310 8.894370 7.769373 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386320 32 H 5.541934 5.454304 6.250340 7.045542 7.114179 33 H 3.003857 3.439684 3.809133 3.825684 3.427346 34 H 3.193489 3.610491 4.997586 5.877847 5.633200 35 H 2.759085 4.045833 5.007392 5.058870 4.098645 36 H 7.272074 8.294955 9.591125 10.017103 9.193428 37 H 8.274146 9.081152 10.453911 11.100037 10.457217 38 H 9.982886 10.554089 11.939655 12.772516 12.313086 39 H 8.090897 8.121514 9.406850 10.543304 10.526783 40 H 5.850907 6.085948 7.431136 8.438523 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959723 4.887281 4.937914 4.012278 45 H 3.452594 4.467017 5.684714 6.104645 5.407505 46 H 3.330279 3.687994 4.792464 5.498564 5.264548 47 H 4.011965 4.752240 5.686139 6.010542 5.442429 48 H 2.666319 3.208606 3.972331 4.292072 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413227 0.000000 33 H 2.985639 4.160225 0.000000 34 H 4.430154 4.904157 4.871766 0.000000 35 H 2.818477 7.099684 4.746429 3.496033 0.000000 36 H 7.823063 8.658656 8.503184 5.196754 5.216681 37 H 9.077249 8.223332 9.177883 5.574789 6.812897 38 H 10.968034 8.931042 10.784738 6.955760 8.937265 39 H 9.386376 7.220506 9.367287 4.969310 8.062797 40 H 7.080917 6.347689 7.469359 2.716955 5.603338 41 H 3.370826 5.078904 4.003731 3.170884 4.529641 42 H 3.392104 7.810220 4.588061 6.932724 6.068788 43 H 2.137154 7.923275 3.976941 6.554193 4.568838 44 H 2.783447 5.160957 2.709677 3.634156 2.581679 45 H 4.090473 4.596332 3.803753 2.544774 3.047864 46 H 4.263416 7.280267 6.127752 2.638597 3.063296 47 H 4.439473 8.510897 6.752210 3.891690 2.521596 48 H 3.086874 7.768245 5.615348 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326255 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753764 4.299854 4.961626 2.480205 0.000000 41 H 8.194093 8.743683 10.009835 7.271413 5.399506 42 H 11.085379 12.184596 13.843427 11.519463 9.460398 43 H 9.704462 11.105250 13.066671 11.492377 9.196643 44 H 5.979347 7.016362 8.971307 8.255912 6.075126 45 H 4.761610 5.418978 7.242085 6.629266 4.570273 46 H 5.819874 6.867586 8.431885 6.314220 3.971974 47 H 5.435441 7.015260 8.902936 7.514337 5.115242 48 H 6.733481 8.114481 9.912031 8.024157 5.638468 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446831 5.933763 4.492465 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526082 6.463851 6.099974 4.760916 4.392313 47 H 4.919927 6.935398 6.024054 4.927448 4.838891 48 H 3.562831 5.198340 4.597860 4.426219 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3698446300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3154676901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000012 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2650 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2340 1310. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000149 -0.000003263 -0.000002185 2 9 -0.000000364 -0.000001500 -0.000000932 3 9 0.000002559 0.000003082 0.000001503 4 8 0.000000671 0.000000849 0.000000397 5 7 -0.000002207 0.000000914 0.000000838 6 7 -0.000002342 0.000001257 0.000001867 7 7 -0.000003139 0.000002257 0.000002383 8 7 0.000000398 -0.000000943 -0.000000885 9 7 -0.000000257 0.000001646 0.000001251 10 6 -0.000002720 0.000002581 0.000002192 11 6 -0.000002171 0.000001455 0.000001541 12 6 -0.000001610 -0.000000406 0.000000111 13 6 0.000000233 -0.000000124 -0.000000264 14 6 0.000000921 -0.000001319 -0.000001073 15 6 0.000002494 -0.000001032 -0.000001396 16 6 0.000000269 -0.000001657 -0.000001458 17 6 -0.000000515 -0.000002850 -0.000001898 18 6 -0.000000221 -0.000001682 -0.000000799 19 6 0.000000033 0.000000931 0.000001065 20 6 -0.000000210 -0.000000880 -0.000000614 21 6 -0.000001035 -0.000001392 -0.000000797 22 6 -0.000001289 -0.000000648 -0.000000201 23 6 -0.000000303 0.000000464 0.000000344 24 6 0.000000682 0.000000933 0.000000260 25 6 0.000000553 0.000000325 -0.000000005 26 6 0.000000564 0.000000475 0.000000029 27 6 0.000001361 0.000001570 0.000000729 28 6 0.000001724 0.000001994 0.000000860 29 6 0.000001427 0.000001243 0.000000541 30 6 0.000000759 0.000000015 -0.000000084 31 6 0.000000555 -0.000000482 -0.000000501 32 1 -0.000003202 0.000003112 0.000003011 33 1 -0.000002166 0.000000848 0.000001364 34 1 0.000000594 0.000000444 0.000000327 35 1 0.000000522 -0.000002015 -0.000001489 36 1 -0.000000922 -0.000003510 -0.000002262 37 1 -0.000001650 -0.000002325 -0.000001190 38 1 -0.000001681 -0.000001149 -0.000000324 39 1 0.000001325 0.000001802 0.000000957 40 1 0.000001320 0.000000644 0.000000078 41 1 0.000001712 0.000002103 0.000001056 42 1 0.000001777 0.000001573 0.000000678 43 1 0.000000471 -0.000000574 -0.000000505 44 1 -0.000001856 -0.000001053 -0.000000204 45 1 -0.000001809 -0.000000663 0.000000012 46 1 0.000002978 -0.000000341 -0.000000964 47 1 0.000003001 -0.000001897 -0.000002089 48 1 0.000002914 -0.000000813 -0.000001275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000067 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= 3.82D-11 DEPred=-6.13D-12 R=-6.23D+00 Trust test=-6.23D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.91066913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00000 -0.00000 1.24104 D6 -0.87299 -0.00000 0.00000 -0.00000 -0.00000 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00000 -0.00000 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000016 0.000004 NO Predicted change in Energy=-7.198394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974800 6.693974 2 9 0 -2.038124 10.787586 2.824720 3 9 0 2.440941 9.512466 0.035163 4 8 0 1.047969 8.396767 4.481099 5 7 0 1.087949 11.138987 5.108304 6 7 0 2.083371 10.848636 5.971061 7 7 0 2.747604 12.428235 4.491593 8 7 0 -0.526356 7.362085 6.472250 9 7 0 3.815189 4.285611 11.925234 10 6 0 3.051662 11.648976 5.561514 11 6 0 1.503437 12.072356 4.231494 12 6 0 -0.148073 10.400034 5.135558 13 6 0 -0.088704 9.166190 4.191894 14 6 0 -1.387571 8.313193 4.362779 15 6 0 -1.368401 7.090117 3.438881 16 6 0 -1.515882 7.867165 5.790908 17 6 0 -2.201037 7.295015 8.054205 18 6 0 -0.886084 7.039122 7.760472 19 6 0 3.019296 4.756719 11.220323 20 6 0 0.115067 6.461039 8.663562 21 6 0 -0.087284 6.431110 10.051187 22 6 0 0.859975 5.870673 10.893297 23 6 0 2.038726 5.334187 10.354924 24 6 0 2.256670 5.368000 8.970773 25 6 0 1.300299 5.927604 8.137035 26 6 0 0.048406 9.649375 2.757046 27 6 0 1.189589 9.340263 2.017446 28 6 0 1.330595 9.824674 0.724673 29 6 0 0.366469 10.621252 0.122431 30 6 0 -0.777357 10.936648 0.850037 31 6 0 -0.915588 10.450051 2.140772 32 1 0 4.011468 11.675337 6.058941 33 1 0 0.873574 12.455477 3.441219 34 1 0 0.878920 7.970451 5.343520 35 1 0 -2.246650 8.942984 4.115821 36 1 0 -2.738716 7.101029 8.971624 37 1 0 -0.983926 6.867211 10.480750 38 1 0 0.701012 5.852544 11.966631 39 1 0 3.171262 4.953727 8.558872 40 1 0 1.460927 5.950256 7.064517 41 1 0 1.965240 8.729724 2.462905 42 1 0 0.512648 10.983705 -0.889364 43 1 0 -1.563615 11.555348 0.430272 44 1 0 -0.969560 11.061131 4.855779 45 1 0 -0.295162 10.072930 6.166295 46 1 0 -0.483391 6.483231 3.642201 47 1 0 -2.259513 6.476103 3.593539 48 1 0 -1.340543 7.402890 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878583 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629170 4.240705 4.790772 0.000000 5 N 5.404233 3.887232 5.496628 2.813318 0.000000 6 N 5.880678 5.185548 6.094923 3.050197 1.348895 7 N 7.594306 5.326668 5.334372 4.375112 2.190194 8 N 2.554236 5.227234 7.407097 2.741122 4.327970 9 N 9.347171 12.623641 13.060718 8.942833 10.043761 10 C 7.166396 5.842770 5.956359 3.969754 2.078860 11 C 6.565016 4.021480 5.004112 3.712103 1.346330 12 C 4.052354 3.010392 5.788333 2.423203 1.440328 13 C 4.016548 2.880682 4.878260 1.402739 2.473106 14 C 2.852417 2.985208 5.901188 2.439844 3.830028 15 C 3.745349 3.807492 5.653685 2.938093 5.021352 16 C 1.737269 4.195220 7.175797 2.927356 4.236828 17 C 1.715935 6.290636 9.527334 4.953482 5.854219 18 C 2.542637 6.303953 8.767378 4.042035 5.266849 19 C 8.187103 11.508041 12.167967 7.909060 9.045453 20 C 3.981205 7.579401 9.442995 4.702164 5.955632 21 C 4.702655 8.660629 10.779955 6.014856 6.926570 22 C 6.077075 9.883165 11.561193 6.894402 7.827724 23 C 6.762003 10.152056 11.140792 6.697971 7.882049 24 C 6.290518 9.251548 9.851684 5.549015 7.041936 25 C 4.973161 7.936321 8.932672 4.418858 6.031320 26 C 5.250952 2.377753 3.626516 2.353829 2.971196 27 C 6.422946 3.628301 2.350528 2.641936 3.577589 28 C 7.600968 4.084809 1.343788 4.028589 4.582851 29 C 7.841914 3.621063 2.353818 4.940724 5.064337 30 C 6.917144 2.347579 3.612445 4.792434 4.653294 31 C 5.584529 1.357130 4.071725 3.680850 3.646236 32 H 7.950030 6.917070 6.590180 4.692647 3.120632 33 H 6.755080 3.411732 4.766463 4.193434 2.135012 34 H 4.103581 4.773861 5.744247 0.976776 3.184123 35 H 2.854102 2.261190 6.240961 3.359508 4.114244 36 H 2.453039 7.201802 10.606800 6.015208 6.773013 37 H 4.428905 8.665764 11.306518 6.516436 7.169651 38 H 6.780367 10.743930 12.600885 7.913699 8.667920 39 H 7.116239 9.698047 9.693765 5.743791 7.382686 40 H 4.909277 7.322500 7.941133 3.581899 5.557771 41 H 6.564036 4.515820 2.594784 2.241730 3.684064 42 H 8.880974 4.509914 2.595691 5.985039 6.027197 43 H 7.355694 2.558906 4.512865 5.762482 5.393341 44 H 4.124462 2.311246 6.104770 3.362981 2.074409 45 H 3.460572 3.835984 6.737296 2.730093 2.041769 46 H 4.225128 4.648972 5.544249 2.590450 5.127829 47 H 3.521551 4.385086 6.631425 3.926340 5.936539 48 H 4.645035 3.482841 4.929888 3.325332 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383823 6.348835 0.000000 9 N 9.029101 11.077052 7.618973 0.000000 10 C 1.321310 1.358097 5.657658 9.762123 0.000000 11 C 2.204519 1.319944 5.597116 11.187995 2.084516 12 C 2.424593 3.593499 3.340506 9.959585 3.461156 13 C 3.273220 4.333060 2.940469 9.943087 4.231074 14 C 4.589387 5.835224 2.469041 10.024014 5.680775 15 C 5.696764 6.822404 3.159799 10.332137 6.695201 16 C 4.677205 6.377217 1.303263 8.881318 5.934407 17 C 5.943388 7.970646 2.304699 7.761209 7.263700 18 C 5.150927 7.275424 1.375945 6.857772 6.449187 19 C 8.095812 10.207928 6.473313 1.162879 8.917756 20 C 5.511333 7.742287 2.454619 5.390909 6.720192 21 C 6.393255 8.655125 3.724016 4.831616 7.565466 22 C 7.106703 9.356633 4.867431 3.508648 8.162119 23 C 7.044813 9.230746 5.076138 2.592529 7.992457 24 C 6.250254 8.375619 4.238423 3.511323 7.190669 25 C 5.433342 7.592243 2.857607 4.834383 6.514191 26 C 3.988633 4.244571 4.400544 11.270062 4.569791 27 C 4.324940 4.252574 5.167489 11.428366 4.621460 28 C 5.398125 4.793343 6.522826 12.739976 5.448412 29 C 6.099665 5.293824 7.193018 13.832577 6.152244 30 C 5.866549 5.283097 6.667067 13.710863 6.112841 31 C 4.880956 4.781061 5.333736 12.494650 5.373823 32 H 2.099694 2.149602 6.274298 9.437159 1.081367 33 H 3.231972 2.148492 6.090123 12.139947 3.144863 34 H 3.182524 4.908116 1.902352 8.094362 4.277835 35 H 5.081585 6.101701 3.318345 10.928127 6.122462 36 H 6.804444 8.862816 3.348067 7.720368 8.114256 37 H 6.752580 8.984392 4.064768 5.637615 7.959279 38 H 7.925825 10.163879 5.828667 3.486416 8.952636 39 H 6.529183 8.520007 4.881246 3.491907 7.336540 40 H 5.057392 7.087996 2.508652 5.651563 6.104496 41 H 4.100109 4.290297 4.914605 10.616408 4.393600 42 H 7.039236 6.003033 8.269766 14.831897 6.964411 43 H 6.670853 5.986891 7.427305 14.625825 6.902115 44 H 3.257206 3.977300 4.061077 10.898564 4.124785 45 H 2.509433 4.196489 2.737835 9.140757 3.748455 46 H 5.573922 6.819374 2.963681 9.587281 6.547158 47 H 6.605474 7.829789 3.475021 10.541224 7.670731 48 H 6.033843 6.809997 4.161059 11.277626 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952256 2.506222 1.501652 2.481448 17 C 7.152569 4.730149 4.783377 3.914721 4.694304 18 C 6.595221 4.327882 4.230246 3.663204 4.348722 19 C 10.230352 8.882770 8.860130 8.893531 9.232956 20 C 7.284070 5.294501 5.230218 4.917838 5.467514 21 C 8.259714 6.318186 6.466219 6.131148 6.767433 22 C 9.124393 7.394785 7.527897 7.325642 7.875343 23 C 9.120628 7.595175 7.562615 7.517964 7.907177 24 C 8.244787 6.768533 6.539473 6.571778 6.834373 25 C 7.283715 5.577570 5.289793 5.211592 5.526848 26 C 3.187781 2.501881 1.520215 2.534914 3.003671 27 C 3.530558 3.554585 2.528351 3.632797 3.691469 28 C 4.168902 4.687580 3.803897 4.786315 4.704179 29 C 4.503642 5.044316 4.345678 5.136569 5.145631 30 C 4.233923 4.364590 3.844057 4.426537 4.674103 31 C 3.585341 3.091977 2.557174 3.118693 3.630328 32 H 3.128483 4.447563 5.156850 6.582598 7.538696 33 H 1.080761 2.852962 3.508405 4.808385 5.814941 34 H 4.295608 2.645909 1.921543 2.493252 3.074587 35 H 4.885643 2.750797 2.170792 1.093454 2.159325 36 H 8.073338 5.684212 5.842368 4.953421 5.699923 37 H 8.504922 6.461467 6.755474 6.299473 7.055878 38 H 9.958026 8.250101 8.488252 8.260480 8.862086 39 H 8.496041 7.238738 6.887868 7.048132 7.168474 40 H 6.745957 5.109823 4.582090 4.582227 4.738103 41 H 3.809771 3.794615 2.720036 3.876127 3.841094 42 H 5.328228 6.089081 5.429933 6.190919 6.118176 43 H 4.911557 5.047595 4.693957 5.099722 5.387775 44 H 2.743724 1.090947 2.192590 2.822932 4.235047 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960962 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813639 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720224 10.217207 6.712440 27 C 4.871202 7.219546 6.525796 10.442684 7.322253 28 C 6.131967 8.520190 7.885140 11.776865 8.707325 29 C 6.577224 8.976022 8.528787 12.829397 9.503762 30 C 5.863391 8.196853 7.934522 12.654996 9.048683 31 C 4.511668 6.824612 6.573913 11.416461 7.715002 32 H 6.717560 7.858977 6.955265 8.688587 7.011055 33 H 5.681826 7.573853 7.147674 11.153002 7.986331 34 H 2.438422 4.158145 3.134369 7.031792 3.726188 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673056 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118912 6.249192 9.674098 6.856984 42 H 7.645508 10.047784 9.609155 13.845691 10.576908 43 H 6.507026 8.756774 8.636387 13.551739 9.826343 44 H 3.372589 5.092160 4.961932 9.806325 6.069306 45 H 2.548818 3.861784 3.477726 8.049282 4.410260 46 H 2.756493 4.803653 4.175085 8.525115 5.056947 47 H 2.704897 4.535590 4.423418 9.433448 5.598570 48 H 3.435119 5.728404 5.400112 10.195722 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007542 8.961583 7.862379 6.660563 27 C 8.639131 9.535588 9.288876 8.078756 7.007701 28 C 10.025494 10.920464 10.649303 9.419009 8.374437 29 C 10.786259 11.782322 11.638445 10.462441 9.334680 30 C 10.268264 11.367147 11.386868 10.303471 9.083365 31 C 8.911377 10.036435 10.117921 9.085118 7.830572 32 H 7.761424 8.185171 7.909321 7.165234 6.686206 33 H 8.994883 9.944511 9.993481 9.095122 8.052696 34 H 5.046311 5.933756 5.780070 4.672035 3.486333 35 H 6.797128 8.063771 8.385361 7.525355 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190148 8.970357 8.591801 7.330653 6.363158 42 H 11.865147 12.848924 12.675961 11.480421 10.375955 43 H 10.999971 12.151716 12.254730 11.216862 9.963318 44 H 7.014825 8.169436 8.490481 7.730037 6.501692 45 H 5.329020 6.429453 6.741464 6.042625 4.859326 46 H 6.421427 7.399882 7.262370 6.094699 4.867628 47 H 6.813356 7.961421 8.092908 7.109039 5.797971 48 H 7.821817 8.914312 8.894375 7.769379 6.492914 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541921 5.454288 6.250316 7.045514 7.114154 33 H 3.003864 3.439702 3.809149 3.825688 3.427337 34 H 3.193491 3.610494 4.997589 5.877849 5.633202 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272076 8.294959 9.591128 10.017103 9.193425 37 H 8.274161 9.081171 10.453928 11.100051 10.457228 38 H 9.982898 10.554107 11.939673 12.772531 12.313096 39 H 8.090892 8.121514 9.406852 10.543303 10.526779 40 H 5.850898 6.085943 7.431132 8.438519 8.276097 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959728 4.887287 4.937919 4.012282 45 H 3.452595 4.467016 5.684713 6.104645 5.407506 46 H 3.330281 3.687997 4.792468 5.498568 5.264553 47 H 4.011965 4.752240 5.686140 6.010543 5.442430 48 H 2.666319 3.208605 3.972331 4.292074 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413209 0.000000 33 H 2.985631 4.160224 0.000000 34 H 4.430154 4.904168 4.871779 0.000000 35 H 2.818474 7.099684 4.746419 3.496034 0.000000 36 H 7.823061 8.658694 8.503183 5.196761 5.216680 37 H 9.077259 8.223406 9.177909 5.574806 6.812901 38 H 10.968043 8.931115 10.784764 6.955773 8.937267 39 H 9.386369 7.220501 9.367283 4.969301 8.062794 40 H 7.080907 6.347676 7.469349 2.716938 5.603335 41 H 3.370826 5.078893 4.003756 3.170888 4.529639 42 H 3.392104 7.810189 4.588064 6.932726 6.068784 43 H 2.137154 7.923248 3.976924 6.554194 4.568835 44 H 2.783450 5.160957 2.709672 3.634153 2.581675 45 H 4.090474 4.596335 3.803750 2.544768 3.047872 46 H 4.263419 7.280271 6.127762 2.638598 3.063296 47 H 4.439474 8.510901 6.752210 3.891692 2.521596 48 H 3.086877 7.768240 5.615351 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194100 8.743704 10.009857 7.271414 5.399501 42 H 11.085379 12.184611 13.843442 11.519463 9.460395 43 H 9.704458 11.105258 13.066678 11.492371 9.196636 44 H 5.979339 7.016371 8.971310 8.255888 6.075099 45 H 4.761619 5.418999 7.242093 6.629236 4.570240 46 H 5.819872 6.867585 8.431886 6.314232 3.971987 47 H 5.435436 7.015252 8.902932 7.514352 5.115259 48 H 6.733478 8.114480 9.912032 8.024166 5.638476 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933768 4.492467 0.000000 45 H 4.541885 7.159915 6.058753 1.774487 0.000000 46 H 3.526083 6.463856 6.099978 4.760913 4.392313 47 H 4.919927 6.935400 6.024056 4.927444 4.838895 48 H 3.562828 5.198343 4.597865 4.426219 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334365 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693637620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3149868326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003245 -0.000002234 2 9 -0.000000471 -0.000001481 -0.000001007 3 9 0.000002489 0.000003090 0.000001558 4 8 0.000000743 0.000000919 0.000000340 5 7 -0.000002038 0.000000713 0.000001046 6 7 -0.000002391 0.000001539 0.000001539 7 7 -0.000002801 0.000002352 0.000002238 8 7 0.000000430 -0.000001017 -0.000000720 9 7 -0.000000296 0.000001665 0.000001196 10 6 -0.000002888 0.000002285 0.000002617 11 6 -0.000002545 0.000001294 0.000001581 12 6 -0.000001378 -0.000000341 0.000000132 13 6 0.000000208 -0.000000083 -0.000000016 14 6 0.000000847 -0.000001260 -0.000001141 15 6 0.000002547 -0.000001095 -0.000001383 16 6 0.000000431 -0.000001774 -0.000001216 17 6 -0.000000492 -0.000002832 -0.000001838 18 6 -0.000000060 -0.000001573 -0.000001261 19 6 -0.000000160 0.000001051 0.000000921 20 6 -0.000000166 -0.000000922 -0.000000604 21 6 -0.000001005 -0.000001399 -0.000000773 22 6 -0.000001068 -0.000000723 -0.000000241 23 6 -0.000000270 0.000000451 0.000000290 24 6 0.000000594 0.000000932 0.000000418 25 6 0.000000613 0.000000260 0.000000034 26 6 0.000000790 0.000000263 0.000000152 27 6 0.000001398 0.000001513 0.000000773 28 6 0.000001838 0.000001940 0.000000921 29 6 0.000001477 0.000001207 0.000000481 30 6 0.000000697 0.000000055 -0.000000173 31 6 0.000000410 -0.000000347 -0.000000350 32 1 -0.000003142 0.000003156 0.000003019 33 1 -0.000002258 0.000000965 0.000001164 34 1 0.000000527 0.000000568 0.000000127 35 1 0.000000439 -0.000002013 -0.000001520 36 1 -0.000000933 -0.000003523 -0.000002234 37 1 -0.000001652 -0.000002285 -0.000001192 38 1 -0.000001670 -0.000001130 -0.000000351 39 1 0.000001242 0.000001818 0.000000994 40 1 0.000001278 0.000000633 0.000000167 41 1 0.000001703 0.000002120 0.000001082 42 1 0.000001782 0.000001582 0.000000659 43 1 0.000000436 -0.000000561 -0.000000506 44 1 -0.000001869 -0.000001008 -0.000000246 45 1 -0.000001828 -0.000000747 -0.000000099 46 1 0.000002941 -0.000000314 -0.000000969 47 1 0.000002985 -0.000001894 -0.000002076 48 1 0.000002916 -0.000000804 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001490 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 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= -7.73D-12 DEPred=-7.20D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.16893400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -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 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.162895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974798 6.693974 2 9 0 -2.038130 10.787583 2.824711 3 9 0 2.440947 9.512467 0.035170 4 8 0 1.047966 8.396774 4.481101 5 7 0 1.087942 11.138987 5.108311 6 7 0 2.083353 10.848639 5.971082 7 7 0 2.747611 12.428222 4.491608 8 7 0 -0.526357 7.362085 6.472247 9 7 0 3.815196 4.285612 11.925225 10 6 0 3.051653 11.648971 5.561540 11 6 0 1.503445 12.072347 4.231498 12 6 0 -0.148082 10.400039 5.135556 13 6 0 -0.088709 9.166193 4.191894 14 6 0 -1.387574 8.313193 4.362778 15 6 0 -1.368400 7.090118 3.438879 16 6 0 -1.515884 7.867164 5.790906 17 6 0 -2.201036 7.295016 8.054205 18 6 0 -0.886082 7.039123 7.760470 19 6 0 3.019302 4.756720 11.220315 20 6 0 0.115070 6.461041 8.663558 21 6 0 -0.087272 6.431128 10.051186 22 6 0 0.859988 5.870691 10.893294 23 6 0 2.038731 5.334189 10.354917 24 6 0 2.256665 5.367986 8.970765 25 6 0 1.300294 5.927590 8.137028 26 6 0 0.048403 9.649377 2.757046 27 6 0 1.189589 9.340266 2.017450 28 6 0 1.330598 9.824674 0.724676 29 6 0 0.366471 10.621249 0.122430 30 6 0 -0.777357 10.936644 0.850031 31 6 0 -0.915590 10.450050 2.140768 32 1 0 4.011453 11.675331 6.058978 33 1 0 0.873593 12.455464 3.441213 34 1 0 0.878916 7.970457 5.343520 35 1 0 -2.246655 8.942982 4.115819 36 1 0 -2.738713 7.101028 8.971624 37 1 0 -0.983906 6.867243 10.480749 38 1 0 0.701034 5.852575 11.966629 39 1 0 3.171251 4.953701 8.558862 40 1 0 1.460913 5.950231 7.064509 41 1 0 1.965241 8.729730 2.462912 42 1 0 0.512653 10.983700 -0.889366 43 1 0 -1.563615 11.555341 0.430263 44 1 0 -0.969565 11.061137 4.855771 45 1 0 -0.295180 10.072935 6.166292 46 1 0 -0.483389 6.483234 3.642200 47 1 0 -2.259511 6.476101 3.593538 48 1 0 -1.340543 7.402891 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629168 4.240705 4.790769 0.000000 5 N 5.404228 3.887242 5.496631 2.813312 0.000000 6 N 5.880663 5.185557 6.094938 3.050198 1.348895 7 N 7.594302 5.326685 5.334371 4.375097 2.190194 8 N 2.554237 5.227238 7.407091 2.741120 4.327964 9 N 9.347171 12.623645 13.060703 8.942830 10.043753 10 C 7.166384 5.842784 5.956373 3.969748 2.078860 11 C 6.565017 4.021496 5.004104 3.712088 1.346330 12 C 4.052353 3.010395 5.788332 2.423202 1.440328 13 C 4.016547 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901188 2.439844 3.830028 15 C 3.745350 3.807491 5.653684 2.938095 5.021351 16 C 1.737269 4.195224 7.175795 2.927355 4.236824 17 C 1.715935 6.290642 9.527330 4.953479 5.854211 18 C 2.542637 6.303957 8.767372 4.042032 5.266840 19 C 8.187102 11.508045 12.167953 7.909056 9.045445 20 C 3.981205 7.579405 9.442986 4.702160 5.955623 21 C 4.702656 8.660628 10.779940 6.014846 6.926548 22 C 6.077075 9.883165 11.561177 6.894393 7.827703 23 C 6.762002 10.152059 11.140780 6.697967 7.882040 24 C 6.290517 9.251555 9.851677 5.549017 7.041940 25 C 4.973160 7.936329 8.932667 4.418863 6.031325 26 C 5.250953 2.377754 3.626516 2.353827 2.971200 27 C 6.422946 3.628302 2.350528 2.641933 3.577591 28 C 7.600968 4.084810 1.343788 4.028586 4.582855 29 C 7.841917 3.621063 2.353818 4.940722 5.064345 30 C 6.917148 2.347579 3.612445 4.792432 4.653303 31 C 5.584533 1.357130 4.071725 3.680849 3.646244 32 H 7.950014 6.917083 6.590200 4.692642 3.120632 33 H 6.755088 3.411750 4.766441 4.193416 2.135012 34 H 4.103578 4.773862 5.744242 0.976776 3.184117 35 H 2.854103 2.261193 6.240963 3.359509 4.114246 36 H 2.453040 7.201808 10.606796 6.015205 6.773004 37 H 4.428906 8.665759 11.306500 6.516422 7.169620 38 H 6.780368 10.743928 12.600866 7.913687 8.667893 39 H 7.116238 9.698057 9.693761 5.743799 7.382699 40 H 4.909275 7.322511 7.941133 3.581913 5.557788 41 H 6.564033 4.515821 2.594784 2.241727 3.684062 42 H 8.880977 4.509914 2.595691 5.985036 6.027205 43 H 7.355700 2.558905 4.512865 5.762480 5.393352 44 H 4.124470 2.311249 6.104765 3.362980 2.074409 45 H 3.460564 3.835983 6.737297 2.730096 2.041768 46 H 4.225129 4.648970 5.544245 2.590451 5.127827 47 H 3.521553 4.385085 6.631425 3.926341 5.936538 48 H 4.645037 3.482837 4.929889 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383812 6.348822 0.000000 9 N 9.029087 11.077025 7.618972 0.000000 10 C 1.321310 1.358097 5.657643 9.762096 0.000000 11 C 2.204519 1.319944 5.597108 11.187978 2.084516 12 C 2.424592 3.593499 3.340508 9.959588 3.461156 13 C 3.273223 4.333056 2.940468 9.943086 4.231075 14 C 4.589386 5.835222 2.469041 10.024013 5.680773 15 C 5.696765 6.822400 3.159798 10.332133 6.695200 16 C 4.677196 6.377211 1.303263 8.881317 5.934397 17 C 5.943368 7.970634 2.304699 7.761208 7.263680 18 C 5.150909 7.275408 1.375945 6.857771 6.449166 19 C 8.095796 10.207901 6.473312 1.162879 8.917729 20 C 5.511314 7.742266 2.454619 5.390908 6.720168 21 C 6.393220 8.655091 3.724014 4.831617 7.565424 22 C 7.106670 9.356597 4.867429 3.508648 8.162078 23 C 7.044797 9.230721 5.076137 2.592529 7.992430 24 C 6.250255 8.375607 4.238423 3.511323 7.190659 25 C 5.433344 7.592235 2.857608 4.834383 6.514184 26 C 3.988643 4.244574 4.400542 11.270058 4.569800 27 C 4.324952 4.252572 5.167484 11.428357 4.621470 28 C 5.398140 4.793346 6.522821 12.739966 5.448426 29 C 6.099682 5.293836 7.193015 13.832569 6.152263 30 C 5.866563 5.283114 6.667067 13.710860 6.112859 31 C 4.880967 4.781073 5.333736 12.494648 5.373837 32 H 2.099694 2.149602 6.274281 9.437124 1.081367 33 H 3.231973 2.148492 6.090118 12.139933 3.144864 34 H 3.182520 4.908100 1.902349 8.094360 4.277825 35 H 5.081584 6.101705 3.318345 10.928127 6.122463 36 H 6.804422 8.862803 3.348067 7.720366 8.114234 37 H 6.752532 8.984348 4.064764 5.637615 7.959226 38 H 7.925784 10.163835 5.828665 3.486416 8.952585 39 H 6.529198 8.520005 4.881248 3.491906 7.336544 40 H 5.057412 7.088002 2.508655 5.651563 6.104507 41 H 4.100119 4.290286 4.914598 10.616397 4.393604 42 H 7.039253 6.003047 8.269763 14.831888 6.964431 43 H 6.670868 5.986912 7.427305 14.625823 6.902135 44 H 3.257204 3.977302 4.061085 10.898571 4.124785 45 H 2.509430 4.196489 2.737838 9.140766 3.748453 46 H 5.573923 6.819365 2.963679 9.587277 6.547154 47 H 6.605472 7.829785 3.475019 10.541220 7.670728 48 H 6.033848 6.809996 4.161058 11.277623 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313948 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406632 2.952257 2.506222 1.501652 2.481448 17 C 7.152563 4.730148 4.783375 3.914721 4.694304 18 C 6.595212 4.327883 4.230244 3.663204 4.348721 19 C 10.230336 8.882773 8.860129 8.893530 9.232953 20 C 7.284058 5.294502 5.230216 4.917837 5.467512 21 C 8.259691 6.318177 6.466211 6.131145 6.767433 22 C 9.124368 7.394778 7.527890 7.325640 7.875342 23 C 9.120612 7.595177 7.562613 7.517963 7.907175 24 C 8.244783 6.768544 6.539477 6.571778 6.834368 25 C 7.283713 5.577582 5.289798 5.211593 5.526844 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530550 3.554585 2.528350 3.632797 3.691469 28 C 4.168898 4.687580 3.803897 4.786315 4.704178 29 C 4.503647 5.044317 4.345677 5.136569 5.145630 30 C 4.233934 4.364591 3.844057 4.426538 4.674102 31 C 3.585350 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447562 5.156851 6.582595 7.538695 33 H 1.080761 2.852962 3.508398 4.808385 5.814936 34 H 4.295595 2.645910 1.921543 2.493251 3.074587 35 H 4.885648 2.750797 2.170793 1.093454 2.159325 36 H 8.073333 5.684211 5.842366 4.953422 5.699924 37 H 8.504890 6.461450 6.755461 6.299468 7.055880 38 H 9.957996 8.250090 8.488243 8.260477 8.862087 39 H 8.496045 7.238756 6.887876 7.048134 7.168468 40 H 6.745966 5.109845 4.582102 4.582229 4.738095 41 H 3.809756 3.794613 2.720034 3.876127 3.841094 42 H 5.328233 6.089082 5.429933 6.190919 6.118174 43 H 4.911572 5.047597 4.693958 5.099723 5.387773 44 H 2.743727 1.090947 2.192590 2.822936 4.235050 45 H 3.313024 1.091353 2.182444 2.746394 4.181839 46 H 5.960953 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720222 10.217204 6.712438 27 C 4.871200 7.219543 6.525791 10.442675 7.322246 28 C 6.131965 8.520188 7.885135 11.776855 8.707318 29 C 6.577224 8.976022 8.528785 12.829390 9.503758 30 C 5.863393 8.196855 7.934522 12.654993 9.048682 31 C 4.511670 6.824614 6.573914 11.416460 7.715002 32 H 6.717549 7.858951 6.955239 8.688552 7.011025 33 H 5.681828 7.573854 7.147670 11.152989 7.986324 34 H 2.438420 4.158140 3.134365 7.031790 3.726184 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748183 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249185 9.674087 6.856974 42 H 7.645508 10.047784 9.609152 13.845683 10.576903 43 H 6.507029 8.756778 8.636388 13.551737 9.826343 44 H 3.372597 5.092168 4.961939 9.806332 6.069313 45 H 2.548816 3.861779 3.477727 8.049291 4.410264 46 H 2.756492 4.803654 4.175084 8.525111 5.056945 47 H 2.704896 4.535592 4.423418 9.433444 5.598569 48 H 3.435119 5.728405 5.400111 10.195719 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973707 9.007534 8.961579 7.862380 6.660566 27 C 8.639119 9.535576 9.288868 8.078753 7.007700 28 C 10.025482 10.920451 10.649294 9.419005 8.374434 29 C 10.786250 11.782312 11.638439 10.462439 9.334680 30 C 10.268258 11.367141 11.386866 10.303472 9.083368 31 C 8.911372 10.036430 10.117920 9.085122 7.830576 32 H 7.761374 8.185120 7.909287 7.165221 6.686195 33 H 8.994867 9.944493 9.993469 9.095119 8.052695 34 H 5.046302 5.933748 5.780067 4.672039 3.486338 35 H 6.797126 8.063769 8.385360 7.525356 6.151712 36 H 2.940129 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190133 8.970342 8.591790 7.330648 6.363155 42 H 11.865137 12.848914 12.675953 11.480418 10.375954 43 H 10.999968 12.151712 12.254729 11.216865 9.963322 44 H 7.014824 8.169436 8.490488 7.730052 6.501708 45 H 5.329013 6.429449 6.741471 6.042642 4.859344 46 H 6.421427 7.399881 7.262367 6.094693 4.867622 47 H 6.813359 7.961422 8.092904 7.109032 5.797963 48 H 7.821816 8.914311 8.894372 7.769375 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541932 5.454301 6.250336 7.045537 7.114175 33 H 3.003856 3.439683 3.809132 3.825681 3.427342 34 H 3.193489 3.610491 4.997586 5.877847 5.633200 35 H 2.759085 4.045833 5.007392 5.058870 4.098645 36 H 7.272075 8.294955 9.591125 10.017103 9.193428 37 H 8.274148 9.081154 10.453913 11.100039 10.457218 38 H 9.982888 10.554091 11.939658 12.772519 12.313088 39 H 8.090897 8.121515 9.406851 10.543304 10.526784 40 H 5.850906 6.085948 7.431136 8.438523 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937915 4.012280 45 H 3.452594 4.467017 5.684714 6.104646 5.407505 46 H 3.330279 3.687994 4.792464 5.498564 5.264549 47 H 4.011965 4.752240 5.686140 6.010542 5.442430 48 H 2.666320 3.208606 3.972332 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413224 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904158 4.871765 0.000000 35 H 2.818477 7.099684 4.746427 3.496033 0.000000 36 H 7.823063 8.658666 8.503187 5.196756 5.216680 37 H 9.077250 8.223344 9.177886 5.574792 6.812897 38 H 10.968036 8.931053 10.784742 6.955763 8.937265 39 H 9.386376 7.220504 9.367285 4.969310 8.062797 40 H 7.080916 6.347686 7.469357 2.716953 5.603338 41 H 3.370826 5.078902 4.003731 3.170883 4.529641 42 H 3.392104 7.810214 4.588059 6.932723 6.068788 43 H 2.137154 7.923270 3.976936 6.554193 4.568838 44 H 2.783448 5.160957 2.709678 3.634155 2.581679 45 H 4.090473 4.596333 3.803752 2.544773 3.047866 46 H 4.263417 7.280268 6.127751 2.638597 3.063296 47 H 4.439474 8.510897 6.752209 3.891691 2.521596 48 H 3.086875 7.768245 5.615346 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326255 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194094 8.743685 10.009839 7.271414 5.399505 42 H 11.085380 12.184598 13.843429 11.519463 9.460398 43 H 9.704463 11.105251 13.066672 11.492377 9.196643 44 H 5.979347 7.016362 8.971306 8.255908 6.075122 45 H 4.761614 5.418980 7.242085 6.629260 4.570268 46 H 5.819873 6.867586 8.431886 6.314224 3.971977 47 H 5.435438 7.015258 8.902936 7.514341 5.115245 48 H 6.733479 8.114481 9.912032 8.024161 5.638471 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446832 5.933765 4.492466 0.000000 45 H 4.541885 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760916 4.392314 47 H 4.919927 6.935399 6.024056 4.927448 4.838892 48 H 3.562831 5.198341 4.597861 4.426220 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697231639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153462235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2235 197. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000181 -0.000003239 -0.000002165 2 9 -0.000000346 -0.000001540 -0.000000913 3 9 0.000002508 0.000003093 0.000001537 4 8 0.000000714 0.000000811 0.000000468 5 7 -0.000002265 0.000000750 0.000001112 6 7 -0.000002352 0.000001351 0.000001654 7 7 -0.000002906 0.000002402 0.000002586 8 7 0.000000413 -0.000000979 -0.000000875 9 7 -0.000000266 0.000001656 0.000001234 10 6 -0.000002793 0.000002514 0.000002157 11 6 -0.000002179 0.000001298 0.000001467 12 6 -0.000001560 -0.000000371 0.000000094 13 6 0.000000269 -0.000000088 -0.000000201 14 6 0.000000896 -0.000001326 -0.000001107 15 6 0.000002538 -0.000001027 -0.000001385 16 6 0.000000280 -0.000001673 -0.000001377 17 6 -0.000000564 -0.000002857 -0.000001897 18 6 -0.000000201 -0.000001609 -0.000000931 19 6 -0.000000330 0.000001139 0.000000756 20 6 -0.000000153 -0.000000907 -0.000000603 21 6 -0.000000980 -0.000001426 -0.000000682 22 6 -0.000000980 -0.000000792 -0.000000291 23 6 -0.000000211 0.000000419 0.000000376 24 6 0.000000635 0.000000924 0.000000591 25 6 0.000000671 0.000000249 0.000000036 26 6 0.000000588 0.000000412 0.000000046 27 6 0.000001469 0.000001543 0.000000645 28 6 0.000001770 0.000001963 0.000000888 29 6 0.000001485 0.000001222 0.000000500 30 6 0.000000767 0.000000045 -0.000000167 31 6 0.000000379 -0.000000396 -0.000000392 32 1 -0.000003230 0.000003119 0.000002984 33 1 -0.000002255 0.000000917 0.000001231 34 1 0.000000599 0.000000455 0.000000310 35 1 0.000000483 -0.000001976 -0.000001527 36 1 -0.000000926 -0.000003523 -0.000002246 37 1 -0.000001688 -0.000002314 -0.000001195 38 1 -0.000001702 -0.000001144 -0.000000398 39 1 0.000001236 0.000001857 0.000000970 40 1 0.000001306 0.000000663 0.000000091 41 1 0.000001679 0.000002124 0.000001052 42 1 0.000001776 0.000001577 0.000000673 43 1 0.000000447 -0.000000562 -0.000000506 44 1 -0.000001896 -0.000001038 -0.000000247 45 1 -0.000001814 -0.000000695 0.000000001 46 1 0.000002963 -0.000000326 -0.000000967 47 1 0.000002991 -0.000001891 -0.000002082 48 1 0.000002917 -0.000000804 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000046 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= 3.05D-11 DEPred=-5.16D-12 R=-5.90D+00 Trust test=-5.90D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.41169864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 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0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000018 0.000004 NO Predicted change in Energy=-9.333845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996084 7.974795 6.693972 2 9 0 -2.038123 10.787589 2.824722 3 9 0 2.440938 9.512463 0.035161 4 8 0 1.047967 8.396765 4.481097 5 7 0 1.087953 11.138984 5.108304 6 7 0 2.083375 10.848629 5.971060 7 7 0 2.747611 12.428229 4.491595 8 7 0 -0.526357 7.362087 6.472251 9 7 0 3.815193 4.285622 11.925236 10 6 0 3.051668 11.648967 5.561514 11 6 0 1.503443 12.072352 4.231495 12 6 0 -0.148071 10.400034 5.135558 13 6 0 -0.088705 9.166189 4.191894 14 6 0 -1.387572 8.313195 4.362779 15 6 0 -1.368405 7.090120 3.438880 16 6 0 -1.515884 7.867165 5.790908 17 6 0 -2.201040 7.295010 8.054203 18 6 0 -0.886085 7.039121 7.760472 19 6 0 3.019298 4.756727 11.220324 20 6 0 0.115066 6.461040 8.663562 21 6 0 -0.087290 6.431101 10.051187 22 6 0 0.859970 5.870666 10.893297 23 6 0 2.038727 5.334193 10.354925 24 6 0 2.256676 5.368015 8.970775 25 6 0 1.300305 5.927616 8.137037 26 6 0 0.048405 9.649375 2.757046 27 6 0 1.189587 9.340261 2.017444 28 6 0 1.330592 9.824672 0.724672 29 6 0 0.366467 10.621252 0.122431 30 6 0 -0.777357 10.936650 0.850038 31 6 0 -0.915588 10.450053 2.140773 32 1 0 4.011473 11.675325 6.058941 33 1 0 0.873580 12.455476 3.441221 34 1 0 0.878919 7.970451 5.343519 35 1 0 -2.246651 8.942987 4.115823 36 1 0 -2.738720 7.101021 8.971621 37 1 0 -0.983936 6.867193 10.480748 38 1 0 0.701003 5.852530 11.966629 39 1 0 3.171274 4.953752 8.558875 40 1 0 1.460936 5.950276 7.064520 41 1 0 1.965238 8.729721 2.462902 42 1 0 0.512646 10.983705 -0.889364 43 1 0 -1.563615 11.555351 0.430274 44 1 0 -0.969556 11.061132 4.855778 45 1 0 -0.295162 10.072930 6.166294 46 1 0 -0.483396 6.483232 3.642199 47 1 0 -2.259518 6.476107 3.593539 48 1 0 -1.340549 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240704 4.790773 0.000000 5 N 5.404238 3.887233 5.496628 2.813317 0.000000 6 N 5.880683 5.185548 6.094923 3.050195 1.348895 7 N 7.594312 5.326670 5.334373 4.375112 2.190194 8 N 2.554236 5.227233 7.407097 2.741121 4.327967 9 N 9.347172 12.623638 13.060717 8.942831 10.043753 10 C 7.166401 5.842771 5.956360 3.969753 2.078860 11 C 6.565022 4.021482 5.004113 3.712102 1.346330 12 C 4.052360 3.010391 5.788333 2.423203 1.440328 13 C 4.016550 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901188 2.439844 3.830028 15 C 3.745345 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195220 7.175797 2.927356 4.236828 17 C 1.715935 6.290638 9.527335 4.953484 5.854223 18 C 2.542637 6.303953 8.767379 4.042036 5.266848 19 C 8.187103 11.508038 12.167966 7.909058 9.045445 20 C 3.981206 7.579400 9.442996 4.702164 5.955630 21 C 4.702655 8.660631 10.779958 6.014860 6.926575 22 C 6.077075 9.883166 11.561196 6.894405 7.827725 23 C 6.762003 10.152054 11.140792 6.697970 7.882043 24 C 6.290519 9.251543 9.851680 5.549010 7.041922 25 C 4.973161 7.936317 8.932669 4.418853 6.031307 26 C 5.250954 2.377753 3.626516 2.353829 2.971196 27 C 6.422948 3.628301 2.350528 2.641936 3.577589 28 C 7.600969 4.084809 1.343788 4.028589 4.582851 29 C 7.841916 3.621063 2.353818 4.940725 5.064338 30 C 6.917146 2.347579 3.612445 4.792434 4.653295 31 C 5.584531 1.357130 4.071725 3.680850 3.646237 32 H 7.950035 6.917071 6.590180 4.692645 3.120632 33 H 6.755087 3.411735 4.766464 4.193434 2.135012 34 H 4.103583 4.773860 5.744247 0.976776 3.184120 35 H 2.854103 2.261190 6.240961 3.359508 4.114244 36 H 2.453039 7.201804 10.606801 6.015210 6.773018 37 H 4.428905 8.665769 11.306525 6.516443 7.169663 38 H 6.780367 10.743933 12.600890 7.913704 8.667926 39 H 7.116240 9.698040 9.693758 5.743783 7.382666 40 H 4.909278 7.322493 7.941125 3.581888 5.557750 41 H 6.564037 4.515820 2.594784 2.241731 3.684064 42 H 8.880975 4.509914 2.595691 5.985039 6.027198 43 H 7.355696 2.558906 4.512865 5.762482 5.393342 44 H 4.124470 2.311245 6.104768 3.362981 2.074409 45 H 3.460578 3.835982 6.737296 2.730094 2.041769 46 H 4.225125 4.648971 5.544248 2.590450 5.127829 47 H 3.521545 4.385085 6.631425 3.926340 5.936539 48 H 4.645032 3.482840 4.929888 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348831 0.000000 9 N 9.029090 11.077040 7.618973 0.000000 10 C 1.321310 1.358097 5.657654 9.762109 0.000000 11 C 2.204519 1.319944 5.597113 11.187985 2.084516 12 C 2.424593 3.593499 3.340504 9.959580 3.461156 13 C 3.273219 4.333060 2.940468 9.943085 4.231074 14 C 4.589386 5.835224 2.469042 10.024014 5.680774 15 C 5.696763 6.822405 3.159802 10.332141 6.695200 16 C 4.677204 6.377218 1.303263 8.881318 5.934406 17 C 5.943392 7.970650 2.304699 7.761209 7.263703 18 C 5.150926 7.275424 1.375945 6.857772 6.449185 19 C 8.095801 10.207916 6.473313 1.162879 8.917743 20 C 5.511329 7.742283 2.454619 5.390909 6.720187 21 C 6.393259 8.655129 3.724016 4.831616 7.565470 22 C 7.106704 9.356634 4.867431 3.508647 8.162120 23 C 7.044805 9.230737 5.076138 2.592529 7.992447 24 C 6.250236 8.375601 4.238422 3.511323 7.190648 25 C 5.433325 7.592227 2.857606 4.834383 6.514172 26 C 3.988633 4.244573 4.400543 11.270060 4.569792 27 C 4.324939 4.252576 5.167488 11.428365 4.621460 28 C 5.398125 4.793345 6.522826 12.739975 5.448413 29 C 6.099666 5.293826 7.193018 13.832575 6.152246 30 C 5.866549 5.283100 6.667067 13.710861 6.112842 31 C 4.880956 4.781063 5.333735 12.494647 5.373824 32 H 2.099694 2.149602 6.274293 9.437143 1.081367 33 H 3.231972 2.148492 6.090121 12.139939 3.144864 34 H 3.182519 4.908113 1.902352 8.094360 4.277831 35 H 5.081584 6.101702 3.318345 10.928126 6.122461 36 H 6.804449 8.862821 3.348067 7.720368 8.114261 37 H 6.752593 8.984404 4.064769 5.637614 7.959292 38 H 7.925832 10.163885 5.828668 3.486415 8.952642 39 H 6.529157 8.519981 4.881245 3.491907 7.336510 40 H 5.057365 7.087972 2.508651 5.651562 6.104468 41 H 4.100109 4.290298 4.914605 10.616408 4.393600 42 H 7.039237 6.003036 8.269766 14.831895 6.964412 43 H 6.670854 5.986894 7.427304 14.625822 6.902117 44 H 3.257206 3.977299 4.061077 10.898559 4.124785 45 H 2.509434 4.196489 2.737833 9.140753 3.748456 46 H 5.573921 6.819374 2.963684 9.587287 6.547157 47 H 6.605472 7.829789 3.475024 10.541229 7.670730 48 H 6.033842 6.809998 4.161062 11.277630 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744099 2.547243 1.563285 0.000000 15 C 5.805032 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952257 2.506222 1.501652 2.481448 17 C 7.152573 4.730153 4.783379 3.914721 4.694302 18 C 6.595221 4.327883 4.230246 3.663205 4.348723 19 C 10.230343 8.882766 8.860129 8.893531 9.232959 20 C 7.284067 5.294500 5.230217 4.917838 5.467516 21 C 8.259719 6.318190 6.466222 6.131149 6.767434 22 C 9.124394 7.394787 7.527899 7.325644 7.875345 23 C 9.120620 7.595171 7.562613 7.517965 7.907181 24 C 8.244772 6.768524 6.539468 6.571777 6.834378 25 C 7.283701 5.577561 5.289788 5.211592 5.526853 26 C 3.187782 2.501881 1.520215 2.534914 3.003671 27 C 3.530559 3.554585 2.528351 3.632797 3.691469 28 C 4.168903 4.687580 3.803897 4.786315 4.704179 29 C 4.503644 5.044316 4.345678 5.136569 5.145631 30 C 4.233925 4.364589 3.844057 4.426537 4.674103 31 C 3.585343 3.091976 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156849 6.582597 7.538695 33 H 1.080761 2.852962 3.508406 4.808386 5.814942 34 H 4.295605 2.645908 1.921543 2.493253 3.074590 35 H 4.885643 2.750797 2.170792 1.093454 2.159325 36 H 8.073343 5.684217 5.842370 4.953421 5.699921 37 H 8.504934 6.461478 6.755480 6.299475 7.055878 38 H 9.958032 8.250107 8.488256 8.260482 8.862087 39 H 8.496020 7.238725 6.887860 7.048131 7.168480 40 H 6.745936 5.109809 4.582081 4.582225 4.738109 41 H 3.809771 3.794615 2.720036 3.876127 3.841094 42 H 5.328230 6.089081 5.429933 6.190918 6.118175 43 H 4.911559 5.047595 4.693957 5.099722 5.387774 44 H 2.743723 1.090947 2.192590 2.822932 4.235047 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960962 4.205223 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508133 2.174146 1.093166 48 H 5.768580 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217206 6.712440 27 C 4.871202 7.219548 6.525797 10.442683 7.322253 28 C 6.131967 8.520191 7.885141 11.776864 8.707325 29 C 6.577224 8.976023 8.528788 12.829396 9.503762 30 C 5.863391 8.196854 7.934523 12.654994 9.048683 31 C 4.511668 6.824613 6.573914 11.416459 7.715002 32 H 6.717559 7.858979 6.955262 8.688572 7.011049 33 H 5.681828 7.573857 7.147675 11.152995 7.986329 34 H 2.438423 4.158146 3.134370 7.031791 3.726188 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596059 2.151553 41 H 4.892630 7.118913 6.249193 9.674098 6.856984 42 H 7.645508 10.047785 9.609155 13.845690 10.576908 43 H 6.507026 8.756775 8.636387 13.551737 9.826342 44 H 3.372591 5.092166 4.961934 9.806321 6.069306 45 H 2.548818 3.861789 3.477727 8.049278 4.410259 46 H 2.756493 4.803652 4.175086 8.525120 5.056950 47 H 2.704897 4.535587 4.423419 9.433453 5.598573 48 H 3.435119 5.728403 5.400113 10.195726 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007544 8.961581 7.862374 6.660559 27 C 8.639134 9.535591 9.288875 8.078752 7.007697 28 C 10.025497 10.920467 10.649302 9.419005 8.374433 29 C 10.786262 11.782324 11.638444 10.462437 9.334676 30 C 10.268267 11.367149 11.386867 10.303467 9.083361 31 C 8.911380 10.036437 10.117919 9.085114 7.830568 32 H 7.761428 8.185171 7.909309 7.165211 6.686185 33 H 8.994888 9.944513 9.993475 9.095110 8.052685 34 H 5.046315 5.933758 5.780069 4.672031 3.486328 35 H 6.797129 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970360 8.591800 7.330649 6.363154 42 H 11.865150 12.848926 12.675960 11.480417 10.375951 43 H 10.999974 12.151718 12.254729 11.216858 9.963314 44 H 7.014831 8.169439 8.490478 7.730029 6.501685 45 H 5.329026 6.429456 6.741461 6.042616 4.859317 46 H 6.421429 7.399885 7.262375 6.094705 4.867635 47 H 6.813356 7.961422 8.092912 7.109047 5.797979 48 H 7.821818 8.914314 8.894378 7.769384 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541921 5.454288 6.250317 7.045515 7.114156 33 H 3.003866 3.439704 3.809151 3.825690 3.427340 34 H 3.193491 3.610494 4.997589 5.877850 5.633202 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272077 8.294960 9.591129 10.017104 9.193427 37 H 8.274167 9.081177 10.453935 11.100058 10.457234 38 H 9.982902 10.554111 11.939678 12.772535 12.313100 39 H 8.090884 8.121506 9.406845 10.543296 10.526772 40 H 5.850890 6.085935 7.431125 8.438512 8.276090 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012280 45 H 3.452594 4.467017 5.684713 6.104645 5.407505 46 H 3.330281 3.687996 4.792467 5.498567 5.264552 47 H 4.011965 4.752240 5.686140 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413210 0.000000 33 H 2.985633 4.160224 0.000000 34 H 4.430154 4.904163 4.871778 0.000000 35 H 2.818474 7.099683 4.746421 3.496035 0.000000 36 H 7.823062 8.658699 8.503189 5.196763 5.216680 37 H 9.077265 8.223420 9.177920 5.574812 6.812903 38 H 10.968046 8.931122 10.784770 6.955777 8.937268 39 H 9.386363 7.220468 9.367265 4.969293 8.062793 40 H 7.080900 6.347647 7.469331 2.716927 5.603333 41 H 3.370826 5.078893 4.003757 3.170888 4.529640 42 H 3.392104 7.810191 4.588066 6.932726 6.068785 43 H 2.137154 7.923250 3.976926 6.554194 4.568835 44 H 2.783448 5.160958 2.709671 3.634152 2.581675 45 H 4.090473 4.596336 3.803749 2.544768 3.047871 46 H 4.263418 7.280269 6.127763 2.638601 3.063296 47 H 4.439473 8.510899 6.752211 3.891694 2.521595 48 H 3.086876 7.768239 5.615353 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326243 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743711 10.009862 7.271407 5.399493 42 H 11.085380 12.184617 13.843447 11.519456 9.460388 43 H 9.704459 11.105264 13.066681 11.492364 9.196629 44 H 5.979346 7.016382 8.971316 8.255876 6.075087 45 H 4.761625 5.419010 7.242100 6.629223 4.570226 46 H 5.819870 6.867585 8.431888 6.314240 3.971996 47 H 5.435431 7.015248 8.902931 7.514362 5.115270 48 H 6.733476 8.114481 9.912034 8.024172 5.638482 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933766 4.492465 0.000000 45 H 4.541886 7.159915 6.058752 1.774487 0.000000 46 H 3.526083 6.463855 6.099977 4.760913 4.392314 47 H 4.919927 6.935399 6.024055 4.927444 4.838894 48 H 3.562829 5.198342 4.597864 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694340233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150570960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 235. 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 4.22D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1390 607. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 -0.000000337 -0.000003278 -0.000002258 2 9 -0.000000398 -0.000001490 -0.000001074 3 9 0.000002520 0.000003087 0.000001536 4 8 0.000000713 0.000000942 0.000000312 5 7 -0.000001959 0.000000768 0.000000937 6 7 -0.000002414 0.000001489 0.000001634 7 7 -0.000002857 0.000002233 0.000002139 8 7 0.000000462 -0.000001024 -0.000000699 9 7 -0.000000289 0.000001647 0.000001207 10 6 -0.000002920 0.000002361 0.000002619 11 6 -0.000002575 0.000001407 0.000001633 12 6 -0.000001372 -0.000000359 0.000000142 13 6 0.000000210 -0.000000079 -0.000000017 14 6 0.000000853 -0.000001295 -0.000001125 15 6 0.000002535 -0.000001085 -0.000001380 16 6 0.000000355 -0.000001715 -0.000001255 17 6 -0.000000508 -0.000002792 -0.000001818 18 6 -0.000000060 -0.000001623 -0.000001254 19 6 -0.000000062 0.000001018 0.000000994 20 6 -0.000000178 -0.000000924 -0.000000553 21 6 -0.000001043 -0.000001373 -0.000000811 22 6 -0.000001149 -0.000000678 -0.000000233 23 6 -0.000000275 0.000000438 0.000000320 24 6 0.000000612 0.000000924 0.000000341 25 6 0.000000577 0.000000286 -0.000000009 26 6 0.000000785 0.000000281 0.000000100 27 6 0.000001380 0.000001510 0.000000798 28 6 0.000001839 0.000001928 0.000000928 29 6 0.000001437 0.000001236 0.000000484 30 6 0.000000690 0.000000035 -0.000000114 31 6 0.000000348 -0.000000333 -0.000000347 32 1 -0.000003134 0.000003151 0.000003029 33 1 -0.000002217 0.000000941 0.000001218 34 1 0.000000499 0.000000567 0.000000120 35 1 0.000000468 -0.000002021 -0.000001511 36 1 -0.000000917 -0.000003523 -0.000002240 37 1 -0.000001631 -0.000002282 -0.000001207 38 1 -0.000001668 -0.000001125 -0.000000325 39 1 0.000001270 0.000001793 0.000000979 40 1 0.000001272 0.000000624 0.000000155 41 1 0.000001710 0.000002114 0.000001092 42 1 0.000001786 0.000001583 0.000000652 43 1 0.000000451 -0.000000570 -0.000000505 44 1 -0.000001848 -0.000001020 -0.000000223 45 1 -0.000001818 -0.000000744 -0.000000072 46 1 0.000002952 -0.000000323 -0.000000969 47 1 0.000002990 -0.000001899 -0.000002081 48 1 0.000002916 -0.000000809 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000055 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= 1.82D-11 DEPred=-9.33D-12 R=-1.95D+00 Trust test=-1.95D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.32645994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 -0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00000 0.00000 -3.04850 D13 0.09834 -0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00001 -0.00001 -1.57563 D15 2.56756 -0.00000 0.00000 -0.00001 -0.00001 2.56755 D16 0.51698 -0.00000 0.00000 -0.00001 -0.00001 0.51697 D17 1.45053 -0.00000 0.00000 -0.00001 -0.00001 1.45052 D18 -0.68948 -0.00000 0.00000 -0.00001 -0.00001 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00001 -0.00001 -2.74007 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 0.01449 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-3.10098 D102 0.03018 -0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000019 0.000004 NO Predicted change in Energy=-1.078001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974797 6.693973 2 9 0 -2.038130 10.787583 2.824711 3 9 0 2.440947 9.512468 0.035171 4 8 0 1.047966 8.396775 4.481101 5 7 0 1.087942 11.138988 5.108311 6 7 0 2.083353 10.848640 5.971081 7 7 0 2.747610 12.428223 4.491606 8 7 0 -0.526357 7.362085 6.472247 9 7 0 3.815195 4.285611 11.925225 10 6 0 3.051653 11.648973 5.561539 11 6 0 1.503443 12.072348 4.231498 12 6 0 -0.148082 10.400038 5.135557 13 6 0 -0.088709 9.166193 4.191894 14 6 0 -1.387574 8.313193 4.362778 15 6 0 -1.368399 7.090117 3.438880 16 6 0 -1.515884 7.867164 5.790906 17 6 0 -2.201036 7.295015 8.054205 18 6 0 -0.886082 7.039123 7.760470 19 6 0 3.019301 4.756719 11.220316 20 6 0 0.115070 6.461040 8.663558 21 6 0 -0.087271 6.431130 10.051186 22 6 0 0.859989 5.870692 10.893295 23 6 0 2.038730 5.334188 10.354918 24 6 0 2.256664 5.367983 8.970765 25 6 0 1.300293 5.927588 8.137028 26 6 0 0.048403 9.649377 2.757046 27 6 0 1.189589 9.340266 2.017450 28 6 0 1.330598 9.824674 0.724676 29 6 0 0.366472 10.621249 0.122430 30 6 0 -0.777357 10.936644 0.850032 31 6 0 -0.915590 10.450050 2.140768 32 1 0 4.011453 11.675334 6.058976 33 1 0 0.873590 12.455465 3.441213 34 1 0 0.878915 7.970456 5.343520 35 1 0 -2.246655 8.942982 4.115819 36 1 0 -2.738713 7.101028 8.971624 37 1 0 -0.983904 6.867246 10.480749 38 1 0 0.701035 5.852578 11.966629 39 1 0 3.171249 4.953696 8.558862 40 1 0 1.460911 5.950227 7.064509 41 1 0 1.965241 8.729730 2.462913 42 1 0 0.512653 10.983700 -0.889366 43 1 0 -1.563615 11.555341 0.430263 44 1 0 -0.969565 11.061137 4.855773 45 1 0 -0.295178 10.072934 6.166293 46 1 0 -0.483388 6.483234 3.642200 47 1 0 -2.259510 6.476101 3.593538 48 1 0 -1.340543 7.402890 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878589 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629168 4.240705 4.790768 0.000000 5 N 5.404228 3.887241 5.496631 2.813312 0.000000 6 N 5.880665 5.185557 6.094938 3.050199 1.348895 7 N 7.594302 5.326683 5.334369 4.375097 2.190194 8 N 2.554237 5.227238 7.407091 2.741120 4.327965 9 N 9.347171 12.623646 13.060704 8.942831 10.043755 10 C 7.166385 5.842783 5.956371 3.969748 2.078860 11 C 6.565016 4.021494 5.004104 3.712088 1.346330 12 C 4.052353 3.010396 5.788333 2.423202 1.440328 13 C 4.016547 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901187 2.439844 3.830028 15 C 3.745350 3.807492 5.653684 2.938094 5.021351 16 C 1.737269 4.195225 7.175795 2.927355 4.236825 17 C 1.715935 6.290642 9.527330 4.953479 5.854211 18 C 2.542637 6.303958 8.767372 4.042032 5.266841 19 C 8.187102 11.508046 12.167954 7.909057 9.045447 20 C 3.981205 7.579406 9.442986 4.702161 5.955624 21 C 4.702656 8.660628 10.779939 6.014846 6.926548 22 C 6.077075 9.883166 11.561177 6.894393 7.827703 23 C 6.762002 10.152060 11.140780 6.697968 7.882042 24 C 6.290517 9.251557 9.851678 5.549019 7.041943 25 C 4.973160 7.936331 8.932668 4.418864 6.031328 26 C 5.250953 2.377754 3.626516 2.353827 2.971200 27 C 6.422946 3.628302 2.350528 2.641933 3.577591 28 C 7.600968 4.084810 1.343788 4.028586 4.582855 29 C 7.841917 3.621063 2.353818 4.940722 5.064344 30 C 6.917148 2.347579 3.612445 4.792432 4.653303 31 C 5.584533 1.357130 4.071725 3.680849 3.646243 32 H 7.950015 6.917082 6.590198 4.692643 3.120632 33 H 6.755087 3.411748 4.766441 4.193417 2.135012 34 H 4.103578 4.773862 5.744242 0.976776 3.184118 35 H 2.854103 2.261194 6.240963 3.359508 4.114246 36 H 2.453040 7.201809 10.606796 6.015205 6.773005 37 H 4.428905 8.665758 11.306499 6.516421 7.169618 38 H 6.780368 10.743928 12.600865 7.913687 8.667893 39 H 7.116238 9.698060 9.693763 5.743802 7.382703 40 H 4.909275 7.322513 7.941135 3.581915 5.557793 41 H 6.564033 4.515821 2.594784 2.241726 3.684062 42 H 8.880977 4.509914 2.595691 5.985036 6.027205 43 H 7.355700 2.558905 4.512865 5.762480 5.393351 44 H 4.124469 2.311250 6.104767 3.362980 2.074409 45 H 3.460565 3.835985 6.737297 2.730095 2.041768 46 H 4.225129 4.648971 5.544245 2.590451 5.127827 47 H 3.521553 4.385087 6.631425 3.926340 5.936539 48 H 4.645037 3.482839 4.929889 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383814 6.348822 0.000000 9 N 9.029090 11.077029 7.618972 0.000000 10 C 1.321310 1.358097 5.657645 9.762101 0.000000 11 C 2.204519 1.319944 5.597108 11.187981 2.084516 12 C 2.424592 3.593499 3.340508 9.959588 3.461156 13 C 3.273223 4.333055 2.940468 9.943087 4.231074 14 C 4.589386 5.835221 2.469041 10.024013 5.680773 15 C 5.696765 6.822399 3.159798 10.332133 6.695200 16 C 4.677198 6.377211 1.303263 8.881318 5.934398 17 C 5.943370 7.970635 2.304699 7.761208 7.263681 18 C 5.150911 7.275410 1.375945 6.857772 6.449168 19 C 8.095799 10.207905 6.473313 1.162879 8.917733 20 C 5.511316 7.742268 2.454619 5.390909 6.720170 21 C 6.393220 8.655091 3.724013 4.831617 7.565425 22 C 7.106671 9.356599 4.867429 3.508648 8.162079 23 C 7.044799 9.230724 5.076137 2.592529 7.992434 24 C 6.250259 8.375612 4.238424 3.511323 7.190665 25 C 5.433348 7.592239 2.857609 4.834383 6.514189 26 C 3.988643 4.244573 4.400542 11.270059 4.569799 27 C 4.324952 4.252570 5.167484 11.428358 4.621468 28 C 5.398140 4.793344 6.522821 12.739967 5.448425 29 C 6.099681 5.293833 7.193015 13.832570 6.152261 30 C 5.866562 5.283111 6.667067 13.710861 6.112857 31 C 4.880967 4.781071 5.333737 12.494649 5.373835 32 H 2.099694 2.149602 6.274283 9.437130 1.081367 33 H 3.231973 2.148492 6.090118 12.139936 3.144864 34 H 3.182522 4.908101 1.902349 8.094361 4.277827 35 H 5.081584 6.101705 3.318345 10.928127 6.122463 36 H 6.804423 8.862804 3.348067 7.720366 8.114235 37 H 6.752531 8.984347 4.064764 5.637616 7.959225 38 H 7.925784 10.163835 5.828665 3.486416 8.952586 39 H 6.529203 8.520011 4.881248 3.491906 7.336551 40 H 5.057418 7.088008 2.508655 5.651563 6.104513 41 H 4.100119 4.290285 4.914598 10.616398 4.393603 42 H 7.039252 6.003044 8.269763 14.831889 6.964429 43 H 6.670867 5.986909 7.427306 14.625824 6.902133 44 H 3.257204 3.977302 4.061084 10.898571 4.124785 45 H 2.509430 4.196489 2.737838 9.140765 3.748453 46 H 5.573923 6.819364 2.963679 9.587277 6.547154 47 H 6.605473 7.829785 3.475019 10.541220 7.670728 48 H 6.033848 6.809995 4.161058 11.277623 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313948 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552397 1.532928 0.000000 16 C 5.406632 2.952257 2.506222 1.501652 2.481448 17 C 7.152563 4.730147 4.783375 3.914721 4.694304 18 C 6.595213 4.327882 4.230244 3.663204 4.348721 19 C 10.230338 8.882773 8.860130 8.893530 9.232952 20 C 7.284059 5.294502 5.230216 4.917837 5.467512 21 C 8.259690 6.318176 6.466210 6.131145 6.767433 22 C 9.124369 7.394777 7.527890 7.325640 7.875342 23 C 9.120614 7.595177 7.562614 7.517963 7.907174 24 C 8.244786 6.768545 6.539479 6.571779 6.834368 25 C 7.283716 5.577583 5.289799 5.211594 5.526843 26 C 3.187779 2.501881 1.520215 2.534914 3.003671 27 C 3.530550 3.554585 2.528350 3.632796 3.691468 28 C 4.168898 4.687580 3.803897 4.786315 4.704178 29 C 4.503646 5.044317 4.345677 5.136569 5.145630 30 C 4.233932 4.364592 3.844057 4.426539 4.674102 31 C 3.585349 3.091979 2.557174 3.118695 3.630328 32 H 3.128483 4.447562 5.156851 6.582595 7.538695 33 H 1.080761 2.852963 3.508397 4.808384 5.814936 34 H 4.295596 2.645910 1.921543 2.493250 3.074585 35 H 4.885647 2.750797 2.170792 1.093454 2.159325 36 H 8.073333 5.684210 5.842366 4.953422 5.699924 37 H 8.504889 6.461447 6.755460 6.299467 7.055880 38 H 9.957995 8.250088 8.488242 8.260477 8.862087 39 H 8.496049 7.238758 6.887878 7.048135 7.168467 40 H 6.745971 5.109847 4.582104 4.582230 4.738094 41 H 3.809756 3.794613 2.720034 3.876126 3.841093 42 H 5.328232 6.089082 5.429933 6.190919 6.118174 43 H 4.911570 5.047598 4.693958 5.099724 5.387774 44 H 2.743727 1.090947 2.192590 2.822936 4.235050 45 H 3.313024 1.091353 2.182444 2.746395 4.181840 46 H 5.960953 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429652 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720222 10.217204 6.712438 27 C 4.871200 7.219543 6.525791 10.442676 7.322246 28 C 6.131965 8.520188 7.885135 11.776856 8.707318 29 C 6.577224 8.976022 8.528785 12.829391 9.503758 30 C 5.863393 8.196855 7.934523 12.654994 9.048683 31 C 4.511670 6.824614 6.573914 11.416461 7.715002 32 H 6.717550 7.858953 6.955242 8.688557 7.011028 33 H 5.681827 7.573854 7.147670 11.152991 7.986324 34 H 2.438419 4.158140 3.134365 7.031791 3.726185 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824672 2.748183 2.727459 4.585514 2.162159 38 H 6.863879 5.080325 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762715 4.024650 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249185 9.674087 6.856974 42 H 7.645509 10.047784 9.609152 13.845684 10.576903 43 H 6.507029 8.756778 8.636388 13.551738 9.826344 44 H 3.372596 5.092166 4.961938 9.806332 6.069312 45 H 2.548816 3.861779 3.477726 8.049290 4.410263 46 H 2.756492 4.803654 4.175083 8.525111 5.056944 47 H 2.704896 4.535592 4.423417 9.433444 5.598568 48 H 3.435119 5.728405 5.400111 10.195719 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973707 9.007534 8.961580 7.862382 6.660567 27 C 8.639118 9.535576 9.288868 8.078754 7.007701 28 C 10.025481 10.920451 10.649294 9.419006 8.374435 29 C 10.786249 11.782312 11.638439 10.462440 9.334681 30 C 10.268258 11.367141 11.386866 10.303474 9.083369 31 C 8.911372 10.036430 10.117921 9.085123 7.830578 32 H 7.761376 8.185123 7.909291 7.165227 6.686201 33 H 8.994866 9.944493 9.993471 9.095122 8.052698 34 H 5.046302 5.933748 5.780068 4.672040 3.486339 35 H 6.797126 8.063769 8.385360 7.525356 6.151712 36 H 2.940129 4.261126 5.278180 5.287459 4.288015 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190132 8.970341 8.591790 7.330649 6.363156 42 H 11.865137 12.848914 12.675954 11.480419 10.375955 43 H 10.999967 12.151712 12.254730 11.216866 9.963323 44 H 7.014822 8.169434 8.490487 7.730052 6.501709 45 H 5.329011 6.429448 6.741470 6.042642 4.859344 46 H 6.421427 7.399881 7.262366 6.094692 4.867622 47 H 6.813359 7.961422 8.092904 7.109031 5.797962 48 H 7.821816 8.914311 8.894372 7.769374 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541931 5.454300 6.250334 7.045534 7.114173 33 H 3.003855 3.439683 3.809132 3.825681 3.427340 34 H 3.193489 3.610490 4.997585 5.877847 5.633200 35 H 2.759085 4.045833 5.007391 5.058870 4.098646 36 H 7.272075 8.294955 9.591125 10.017103 9.193429 37 H 8.274147 9.081153 10.453912 11.100037 10.457217 38 H 9.982887 10.554091 11.939657 12.772518 12.313087 39 H 8.090899 8.121517 9.406853 10.543306 10.526786 40 H 5.850908 6.085950 7.431137 8.438525 8.276106 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887284 4.937917 4.012282 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330280 3.687994 4.792464 5.498565 5.264550 47 H 4.011965 4.752239 5.686140 6.010543 5.442431 48 H 2.666320 3.208606 3.972332 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413223 0.000000 33 H 2.985634 4.160225 0.000000 34 H 4.430153 4.904160 4.871766 0.000000 35 H 2.818478 7.099684 4.746426 3.496033 0.000000 36 H 7.823064 8.658668 8.503186 5.196756 5.216680 37 H 9.077249 8.223344 9.177884 5.574791 6.812896 38 H 10.968035 8.931054 10.784741 6.955762 8.937264 39 H 9.386378 7.220511 9.367289 4.969312 8.062798 40 H 7.080918 6.347693 7.469360 2.716956 5.603338 41 H 3.370826 5.078901 4.003732 3.170883 4.529640 42 H 3.392104 7.810211 4.588058 6.932723 6.068788 43 H 2.137154 7.923268 3.976934 6.554193 4.568839 44 H 2.783450 5.160957 2.709678 3.634155 2.581679 45 H 4.090474 4.596332 3.803753 2.544772 3.047867 46 H 4.263418 7.280268 6.127751 2.638596 3.063296 47 H 4.439475 8.510898 6.752208 3.891690 2.521596 48 H 3.086876 7.768244 5.615346 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326256 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753764 4.299854 4.961626 2.480205 0.000000 41 H 8.194094 8.743684 10.009838 7.271416 5.399507 42 H 11.085380 12.184597 13.843429 11.519465 9.460400 43 H 9.704463 11.105250 13.066671 11.492379 9.196645 44 H 5.979345 7.016358 8.971303 8.255909 6.075124 45 H 4.761614 5.418978 7.242082 6.629261 4.570269 46 H 5.819873 6.867586 8.431886 6.314223 3.971976 47 H 5.435438 7.015258 8.902936 7.514340 5.115244 48 H 6.733479 8.114480 9.912032 8.024160 5.638470 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933767 4.492468 0.000000 45 H 4.541885 7.159916 6.058754 1.774487 0.000000 46 H 3.526081 6.463852 6.099976 4.760916 4.392313 47 H 4.919926 6.935399 6.024057 4.927448 4.838892 48 H 3.562830 5.198341 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696517198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152747802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000208 -0.000003205 -0.000002156 2 9 -0.000000299 -0.000001576 -0.000000891 3 9 0.000002496 0.000003094 0.000001543 4 8 0.000000762 0.000000777 0.000000523 5 7 -0.000002287 0.000000800 0.000001125 6 7 -0.000002307 0.000001380 0.000001638 7 7 -0.000003013 0.000002504 0.000002609 8 7 0.000000390 -0.000000998 -0.000000866 9 7 -0.000000263 0.000001669 0.000001231 10 6 -0.000002762 0.000002389 0.000002207 11 6 -0.000002123 0.000001224 0.000001378 12 6 -0.000001553 -0.000000363 0.000000095 13 6 0.000000256 -0.000000132 -0.000000198 14 6 0.000000878 -0.000001284 -0.000001138 15 6 0.000002544 -0.000001032 -0.000001392 16 6 0.000000317 -0.000001704 -0.000001353 17 6 -0.000000559 -0.000002891 -0.000001906 18 6 -0.000000154 -0.000001564 -0.000000943 19 6 -0.000000349 0.000001123 0.000000753 20 6 -0.000000155 -0.000000907 -0.000000614 21 6 -0.000000982 -0.000001421 -0.000000698 22 6 -0.000000985 -0.000000790 -0.000000292 23 6 -0.000000187 0.000000421 0.000000351 24 6 0.000000622 0.000000932 0.000000594 25 6 0.000000662 0.000000246 0.000000045 26 6 0.000000575 0.000000434 0.000000023 27 6 0.000001497 0.000001539 0.000000635 28 6 0.000001799 0.000001947 0.000000912 29 6 0.000001484 0.000001226 0.000000485 30 6 0.000000771 0.000000046 -0.000000177 31 6 0.000000305 -0.000000372 -0.000000328 32 1 -0.000003215 0.000003131 0.000002990 33 1 -0.000002249 0.000000906 0.000001230 34 1 0.000000632 0.000000449 0.000000319 35 1 0.000000458 -0.000001966 -0.000001535 36 1 -0.000000934 -0.000003527 -0.000002245 37 1 -0.000001684 -0.000002314 -0.000001184 38 1 -0.000001700 -0.000001139 -0.000000387 39 1 0.000001227 0.000001856 0.000000972 40 1 0.000001307 0.000000658 0.000000104 41 1 0.000001664 0.000002137 0.000001043 42 1 0.000001778 0.000001579 0.000000663 43 1 0.000000443 -0.000000561 -0.000000510 44 1 -0.000001943 -0.000001020 -0.000000286 45 1 -0.000001826 -0.000000705 -0.000000014 46 1 0.000002960 -0.000000318 -0.000000965 47 1 0.000002991 -0.000001882 -0.000002079 48 1 0.000002919 -0.000000797 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001492 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 0.000000053 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= -9.73D-11 DEPred=-1.08D-11 R= 9.03D+00 Trust test= 9.03D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.64535793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 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0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.696605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996084 7.974795 6.693972 2 9 0 -2.038125 10.787587 2.824721 3 9 0 2.440940 9.512464 0.035163 4 8 0 1.047967 8.396766 4.481098 5 7 0 1.087951 11.138984 5.108305 6 7 0 2.083371 10.848631 5.971064 7 7 0 2.747611 12.428227 4.491597 8 7 0 -0.526357 7.362086 6.472250 9 7 0 3.815194 4.285620 11.925234 10 6 0 3.051665 11.648968 5.561519 11 6 0 1.503444 12.072350 4.231495 12 6 0 -0.148073 10.400034 5.135557 13 6 0 -0.088705 9.166190 4.191894 14 6 0 -1.387573 8.313194 4.362779 15 6 0 -1.368404 7.090120 3.438880 16 6 0 -1.515884 7.867164 5.790908 17 6 0 -2.201040 7.295010 8.054204 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019299 4.756726 11.220323 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087286 6.431107 10.051187 22 6 0 0.859974 5.870671 10.893297 23 6 0 2.038728 5.334192 10.354924 24 6 0 2.256674 5.368009 8.970773 25 6 0 1.300302 5.927611 8.137035 26 6 0 0.048405 9.649375 2.757046 27 6 0 1.189588 9.340262 2.017445 28 6 0 1.330593 9.824673 0.724672 29 6 0 0.366468 10.621252 0.122431 30 6 0 -0.777357 10.936649 0.850037 31 6 0 -0.915588 10.450052 2.140772 32 1 0 4.011469 11.675327 6.058948 33 1 0 0.873583 12.455472 3.441218 34 1 0 0.878919 7.970452 5.343520 35 1 0 -2.246652 8.942986 4.115822 36 1 0 -2.738719 7.101021 8.971621 37 1 0 -0.983930 6.867203 10.480748 38 1 0 0.701009 5.852539 11.966629 39 1 0 3.171269 4.953742 8.558873 40 1 0 1.460931 5.950267 7.064518 41 1 0 1.965239 8.729723 2.462904 42 1 0 0.512647 10.983705 -0.889364 43 1 0 -1.563615 11.555349 0.430273 44 1 0 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6.290638 9.527334 4.953483 5.854222 18 C 2.542637 6.303954 8.767378 4.042035 5.266847 19 C 8.187103 11.508039 12.167964 7.909058 9.045445 20 C 3.981205 7.579400 9.442994 4.702163 5.955629 21 C 4.702655 8.660630 10.779955 6.014857 6.926570 22 C 6.077075 9.883165 11.561193 6.894402 7.827721 23 C 6.762003 10.152054 11.140790 6.697969 7.882042 24 C 6.290518 9.251545 9.851680 5.549011 7.041926 25 C 4.973161 7.936319 8.932669 4.418855 6.031311 26 C 5.250954 2.377753 3.626516 2.353829 2.971197 27 C 6.422947 3.628301 2.350528 2.641936 3.577589 28 C 7.600969 4.084809 1.343788 4.028589 4.582851 29 C 7.841916 3.621063 2.353818 4.940724 5.064338 30 C 6.917146 2.347579 3.612445 4.792433 4.653296 31 C 5.584531 1.357130 4.071725 3.680850 3.646238 32 H 7.950032 6.917073 6.590184 4.692645 3.120632 33 H 6.755087 3.411737 4.766457 4.193430 2.135012 34 H 4.103583 4.773861 5.744246 0.976776 3.184120 35 H 2.854103 2.261190 6.240961 3.359508 4.114244 36 H 2.453039 7.201804 10.606800 6.015209 6.773016 37 H 4.428905 8.665766 11.306520 6.516439 7.169655 38 H 6.780368 10.743931 12.600885 7.913700 8.667920 39 H 7.116239 9.698043 9.693759 5.743786 7.382673 40 H 4.909278 7.322496 7.941127 3.581893 5.557758 41 H 6.564037 4.515820 2.594784 2.241730 3.684063 42 H 8.880976 4.509914 2.595691 5.985039 6.027199 43 H 7.355696 2.558906 4.512865 5.762482 5.393343 44 H 4.124470 2.311245 6.104767 3.362981 2.074409 45 H 3.460576 3.835982 6.737296 2.730094 2.041769 46 H 4.225126 4.648970 5.544248 2.590450 5.127828 47 H 3.521547 4.385084 6.631425 3.926340 5.936539 48 H 4.645033 3.482839 4.929888 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383818 6.348830 0.000000 9 N 9.029090 11.077037 7.618973 0.000000 10 C 1.321310 1.358097 5.657652 9.762107 0.000000 11 C 2.204519 1.319944 5.597112 11.187984 2.084516 12 C 2.424593 3.593499 3.340505 9.959581 3.461156 13 C 3.273220 4.333059 2.940468 9.943085 4.231074 14 C 4.589386 5.835224 2.469042 10.024014 5.680774 15 C 5.696763 6.822403 3.159801 10.332140 6.695200 16 C 4.677203 6.377217 1.303263 8.881318 5.934405 17 C 5.943388 7.970648 2.304699 7.761209 7.263699 18 C 5.150923 7.275421 1.375945 6.857772 6.449182 19 C 8.095800 10.207914 6.473313 1.162879 8.917741 20 C 5.511326 7.742280 2.454619 5.390909 6.720184 21 C 6.393252 8.655122 3.724016 4.831616 7.565461 22 C 7.106698 9.356627 4.867431 3.508648 8.162112 23 C 7.044803 9.230734 5.076137 2.592529 7.992444 24 C 6.250240 8.375603 4.238422 3.511323 7.190651 25 C 5.433329 7.592229 2.857607 4.834383 6.514175 26 C 3.988635 4.244573 4.400543 11.270059 4.569793 27 C 4.324942 4.252574 5.167488 11.428363 4.621462 28 C 5.398128 4.793344 6.522825 12.739973 5.448415 29 C 6.099669 5.293827 7.193017 13.832574 6.152248 30 C 5.866552 5.283102 6.667067 13.710860 6.112845 31 C 4.880958 4.781065 5.333735 12.494647 5.373826 32 H 2.099694 2.149602 6.274291 9.437139 1.081367 33 H 3.231972 2.148492 6.090120 12.139937 3.144864 34 H 3.182520 4.908110 1.902352 8.094360 4.277830 35 H 5.081584 6.101702 3.318345 10.928126 6.122462 36 H 6.804445 8.862819 3.348067 7.720368 8.114256 37 H 6.752582 8.984394 4.064768 5.637615 7.959279 38 H 7.925822 10.163876 5.828668 3.486415 8.952631 39 H 6.529165 8.519986 4.881246 3.491907 7.336517 40 H 5.057375 7.087979 2.508651 5.651563 6.104477 41 H 4.100111 4.290295 4.914604 10.616406 4.393601 42 H 7.039239 6.003037 8.269765 14.831894 6.964415 43 H 6.670856 5.986897 7.427304 14.625822 6.902120 44 H 3.257206 3.977300 4.061078 10.898561 4.124785 45 H 2.509433 4.196489 2.737834 9.140755 3.748455 46 H 5.573921 6.819372 2.963684 9.587285 6.547157 47 H 6.605473 7.829788 3.475023 10.541228 7.670730 48 H 6.033843 6.809997 4.161061 11.277629 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952257 2.506222 1.501652 2.481448 17 C 7.152572 4.730153 4.783378 3.914721 4.694302 18 C 6.595220 4.327883 4.230246 3.663204 4.348722 19 C 10.230342 8.882767 8.860128 8.893531 9.232958 20 C 7.284066 5.294500 5.230217 4.917838 5.467515 21 C 8.259713 6.318188 6.466219 6.131148 6.767434 22 C 9.124389 7.394785 7.527897 7.325643 7.875344 23 C 9.120619 7.595172 7.562613 7.517964 7.907180 24 C 8.244774 6.768527 6.539470 6.571777 6.834376 25 C 7.283703 5.577565 5.289790 5.211592 5.526851 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632797 3.691469 28 C 4.168901 4.687579 3.803897 4.786315 4.704178 29 C 4.503643 5.044316 4.345678 5.136569 5.145630 30 C 4.233926 4.364589 3.844057 4.426537 4.674102 31 C 3.585343 3.091976 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156849 6.582597 7.538695 33 H 1.080761 2.852962 3.508403 4.808385 5.814940 34 H 4.295603 2.645909 1.921543 2.493253 3.074589 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073342 5.684216 5.842370 4.953421 5.699921 37 H 8.504926 6.461472 6.755476 6.299474 7.055879 38 H 9.958025 8.250103 8.488253 8.260481 8.862087 39 H 8.496024 7.238731 6.887863 7.048132 7.168478 40 H 6.745942 5.109816 4.582085 4.582226 4.738107 41 H 3.809767 3.794615 2.720036 3.876127 3.841094 42 H 5.328229 6.089081 5.429933 6.190918 6.118175 43 H 4.911561 5.047595 4.693957 5.099722 5.387773 44 H 2.743725 1.090947 2.192590 2.822933 4.235047 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960959 4.205223 2.766984 2.164609 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768578 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217205 6.712440 27 C 4.871202 7.219547 6.525796 10.442682 7.322252 28 C 6.131966 8.520191 7.885140 11.776862 8.707324 29 C 6.577224 8.976023 8.528787 12.829395 9.503761 30 C 5.863391 8.196854 7.934522 12.654994 9.048683 31 C 4.511669 6.824613 6.573914 11.416459 7.715001 32 H 6.717558 7.858975 6.955259 8.688569 7.011045 33 H 5.681827 7.573857 7.147674 11.152993 7.986328 34 H 2.438423 4.158145 3.134369 7.031790 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118912 6.249192 9.674096 6.856982 42 H 7.645508 10.047784 9.609155 13.845688 10.576907 43 H 6.507027 8.756776 8.636387 13.551736 9.826342 44 H 3.372592 5.092167 4.961935 9.806323 6.069307 45 H 2.548818 3.861788 3.477728 8.049280 4.410260 46 H 2.756493 4.803652 4.175086 8.525119 5.056949 47 H 2.704897 4.535588 4.423419 9.433452 5.598572 48 H 3.435119 5.728403 5.400113 10.195725 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007542 8.961581 7.862375 6.660560 27 C 8.639131 9.535588 9.288874 8.078752 7.007698 28 C 10.025495 10.920464 10.649301 9.419005 8.374433 29 C 10.786259 11.782322 11.638443 10.462437 9.334677 30 C 10.268265 11.367147 11.386866 10.303468 9.083362 31 C 8.911378 10.036435 10.117919 9.085115 7.830569 32 H 7.761418 8.185162 7.909305 7.165214 6.686188 33 H 8.994884 9.944509 9.993474 9.095111 8.052687 34 H 5.046312 5.933756 5.780068 4.672032 3.486329 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190148 8.970357 8.591798 7.330649 6.363155 42 H 11.865147 12.848924 12.675959 11.480417 10.375952 43 H 10.999972 12.151716 12.254728 11.216859 9.963315 44 H 7.014829 8.169438 8.490480 7.730033 6.501690 45 H 5.329023 6.429454 6.741463 6.042621 4.859322 46 H 6.421429 7.399884 7.262374 6.094703 4.867633 47 H 6.813357 7.961422 8.092911 7.109044 5.797976 48 H 7.821818 8.914314 8.894377 7.769382 6.492917 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454291 6.250321 7.045519 7.114159 33 H 3.003862 3.439698 3.809145 3.825686 3.427338 34 H 3.193491 3.610494 4.997589 5.877849 5.633202 35 H 2.759083 4.045832 5.007390 5.058867 4.098642 36 H 7.272077 8.294959 9.591128 10.017104 9.193427 37 H 8.274163 9.081173 10.453931 11.100054 10.457230 38 H 9.982899 10.554107 11.939674 12.772532 12.313097 39 H 8.090887 8.121508 9.406846 10.543298 10.526774 40 H 5.850893 6.085938 7.431127 8.438514 8.276093 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887284 4.937916 4.012280 45 H 3.452594 4.467017 5.684713 6.104645 5.407505 46 H 3.330280 3.687996 4.792467 5.498567 5.264551 47 H 4.011964 4.752240 5.686140 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985632 4.160224 0.000000 34 H 4.430154 4.904163 4.871775 0.000000 35 H 2.818475 7.099683 4.746421 3.496035 0.000000 36 H 7.823062 8.658694 8.503189 5.196762 5.216680 37 H 9.077262 8.223405 9.177914 5.574808 6.812902 38 H 10.968044 8.931109 10.784765 6.955774 8.937267 39 H 9.386365 7.220476 9.367268 4.969296 8.062794 40 H 7.080903 6.347655 7.469336 2.716932 5.603334 41 H 3.370826 5.078895 4.003750 3.170888 4.529640 42 H 3.392104 7.810195 4.588062 6.932726 6.068785 43 H 2.137154 7.923253 3.976927 6.554194 4.568835 44 H 2.783448 5.160958 2.709673 3.634153 2.581675 45 H 4.090473 4.596335 3.803750 2.544769 3.047870 46 H 4.263418 7.280270 6.127759 2.638600 3.063296 47 H 4.439473 8.510899 6.752210 3.891694 2.521595 48 H 3.086875 7.768240 5.615350 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743707 10.009858 7.271408 5.399496 42 H 11.085380 12.184613 13.843443 11.519458 9.460390 43 H 9.704460 11.105261 13.066679 11.492367 9.196632 44 H 5.979347 7.016378 8.971314 8.255882 6.075094 45 H 4.761624 5.419004 7.242096 6.629230 4.570234 46 H 5.819870 6.867586 8.431888 6.314237 3.971993 47 H 5.435433 7.015251 8.902932 7.514358 5.115265 48 H 6.733477 8.114481 9.912034 8.024169 5.638480 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933765 4.492465 0.000000 45 H 4.541886 7.159915 6.058752 1.774487 0.000000 46 H 3.526083 6.463854 6.099977 4.760914 4.392314 47 H 4.919927 6.935399 6.024055 4.927445 4.838894 48 H 3.562829 5.198342 4.597863 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695048276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151278934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000010 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000338 -0.000003276 -0.000002273 2 9 -0.000000402 -0.000001485 -0.000001055 3 9 0.000002532 0.000003086 0.000001526 4 8 0.000000675 0.000000915 0.000000358 5 7 -0.000001916 0.000000667 0.000000991 6 7 -0.000002501 0.000001545 0.000001572 7 7 -0.000002717 0.000002264 0.000002128 8 7 0.000000383 -0.000000973 -0.000000768 9 7 -0.000000262 0.000001626 0.000001235 10 6 -0.000002931 0.000002358 0.000002609 11 6 -0.000002668 0.000001401 0.000001718 12 6 -0.000001382 -0.000000338 0.000000138 13 6 0.000000186 -0.000000063 -0.000000066 14 6 0.000000869 -0.000001290 -0.000001092 15 6 0.000002536 -0.000001092 -0.000001383 16 6 0.000000439 -0.000001731 -0.000001247 17 6 -0.000000519 -0.000002783 -0.000001805 18 6 -0.000000056 -0.000001641 -0.000001256 19 6 -0.000000317 0.000001177 0.000000768 20 6 -0.000000162 -0.000000927 -0.000000586 21 6 -0.000001010 -0.000001400 -0.000000721 22 6 -0.000000967 -0.000000766 -0.000000277 23 6 -0.000000204 0.000000394 0.000000384 24 6 0.000000593 0.000000914 0.000000532 25 6 0.000000655 0.000000250 0.000000013 26 6 0.000000781 0.000000286 0.000000084 27 6 0.000001344 0.000001530 0.000000803 28 6 0.000001809 0.000001938 0.000000929 29 6 0.000001455 0.000001230 0.000000482 30 6 0.000000695 0.000000039 -0.000000120 31 6 0.000000405 -0.000000383 -0.000000342 32 1 -0.000003140 0.000003152 0.000003013 33 1 -0.000002223 0.000000959 0.000001205 34 1 0.000000515 0.000000567 0.000000115 35 1 0.000000484 -0.000002029 -0.000001507 36 1 -0.000000934 -0.000003522 -0.000002217 37 1 -0.000001660 -0.000002277 -0.000001205 38 1 -0.000001689 -0.000001117 -0.000000384 39 1 0.000001221 0.000001825 0.000000976 40 1 0.000001266 0.000000633 0.000000148 41 1 0.000001707 0.000002116 0.000001079 42 1 0.000001783 0.000001583 0.000000656 43 1 0.000000448 -0.000000564 -0.000000511 44 1 -0.000001823 -0.000001037 -0.000000209 45 1 -0.000001811 -0.000000725 -0.000000092 46 1 0.000002942 -0.000000321 -0.000000974 47 1 0.000002993 -0.000001901 -0.000002085 48 1 0.000002914 -0.000000815 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001491 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 0.000000046 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= 7.96D-11 DEPred=-7.70D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.99203029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 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-3.10098 D102 0.03018 -0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000014 0.000004 NO Predicted change in Energy=-6.362045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974797 6.693973 2 9 0 -2.038130 10.787584 2.824712 3 9 0 2.440946 9.512467 0.035169 4 8 0 1.047966 8.396773 4.481100 5 7 0 1.087943 11.138987 5.108311 6 7 0 2.083355 10.848638 5.971080 7 7 0 2.747611 12.428223 4.491606 8 7 0 -0.526357 7.362085 6.472247 9 7 0 3.815195 4.285613 11.925227 10 6 0 3.051654 11.648971 5.561538 11 6 0 1.503444 12.072348 4.231498 12 6 0 -0.148081 10.400038 5.135557 13 6 0 -0.088709 9.166193 4.191894 14 6 0 -1.387573 8.313193 4.362777 15 6 0 -1.368400 7.090117 3.438879 16 6 0 -1.515884 7.867164 5.790906 17 6 0 -2.201036 7.295015 8.054205 18 6 0 -0.886083 7.039123 7.760470 19 6 0 3.019301 4.756721 11.220316 20 6 0 0.115070 6.461040 8.663559 21 6 0 -0.087273 6.431128 10.051186 22 6 0 0.859987 5.870691 10.893295 23 6 0 2.038730 5.334189 10.354918 24 6 0 2.256665 5.367986 8.970766 25 6 0 1.300294 5.927590 8.137029 26 6 0 0.048403 9.649377 2.757046 27 6 0 1.189589 9.340266 2.017449 28 6 0 1.330597 9.824674 0.724675 29 6 0 0.366471 10.621250 0.122430 30 6 0 -0.777357 10.936645 0.850032 31 6 0 -0.915590 10.450051 2.140768 32 1 0 4.011455 11.675331 6.058974 33 1 0 0.873590 12.455466 3.441214 34 1 0 0.878916 7.970456 5.343520 35 1 0 -2.246654 8.942982 4.115819 36 1 0 -2.738713 7.101027 8.971623 37 1 0 -0.983907 6.867242 10.480749 38 1 0 0.701032 5.852574 11.966629 39 1 0 3.171251 4.953701 8.558863 40 1 0 1.460914 5.950231 7.064510 41 1 0 1.965240 8.729729 2.462911 42 1 0 0.512652 10.983701 -0.889366 43 1 0 -1.563615 11.555343 0.430265 44 1 0 -0.969564 11.061136 4.855773 45 1 0 -0.295177 10.072934 6.166293 46 1 0 -0.483388 6.483234 3.642200 47 1 0 -2.259510 6.476101 3.593537 48 1 0 -1.340543 7.402890 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629168 4.240705 4.790769 0.000000 5 N 5.404229 3.887241 5.496631 2.813313 0.000000 6 N 5.880666 5.185556 6.094938 3.050199 1.348895 7 N 7.594303 5.326682 5.334370 4.375098 2.190194 8 N 2.554237 5.227237 7.407092 2.741120 4.327964 9 N 9.347171 12.623644 13.060706 8.942830 10.043753 10 C 7.166386 5.842782 5.956372 3.969748 2.078860 11 C 6.565017 4.021494 5.004106 3.712090 1.346330 12 C 4.052353 3.010395 5.788333 2.423202 1.440328 13 C 4.016547 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901187 2.439844 3.830028 15 C 3.745350 3.807492 5.653684 2.938094 5.021351 16 C 1.737269 4.195224 7.175795 2.927355 4.236825 17 C 1.715935 6.290641 9.527330 4.953480 5.854212 18 C 2.542637 6.303957 8.767373 4.042032 5.266841 19 C 8.187102 11.508044 12.167955 7.909057 9.045445 20 C 3.981205 7.579404 9.442988 4.702161 5.955624 21 C 4.702655 8.660628 10.779941 6.014847 6.926549 22 C 6.077075 9.883165 11.561179 6.894394 7.827704 23 C 6.762002 10.152059 11.140782 6.697968 7.882041 24 C 6.290517 9.251555 9.851679 5.549018 7.041940 25 C 4.973160 7.936329 8.932669 4.418863 6.031325 26 C 5.250953 2.377754 3.626516 2.353827 2.971200 27 C 6.422946 3.628301 2.350528 2.641934 3.577591 28 C 7.600968 4.084810 1.343788 4.028586 4.582855 29 C 7.841917 3.621063 2.353818 4.940722 5.064344 30 C 6.917148 2.347579 3.612445 4.792432 4.653303 31 C 5.584533 1.357130 4.071725 3.680850 3.646243 32 H 7.950016 6.917082 6.590198 4.692643 3.120632 33 H 6.755087 3.411747 4.766444 4.193418 2.135012 34 H 4.103579 4.773862 5.744243 0.976776 3.184118 35 H 2.854103 2.261193 6.240963 3.359508 4.114246 36 H 2.453040 7.201808 10.606796 6.015205 6.773005 37 H 4.428905 8.665758 11.306501 6.516422 7.169621 38 H 6.780368 10.743927 12.600867 7.913688 8.667894 39 H 7.116238 9.698058 9.693764 5.743800 7.382699 40 H 4.909275 7.322511 7.941135 3.581913 5.557789 41 H 6.564034 4.515821 2.594784 2.241727 3.684062 42 H 8.880977 4.509914 2.595691 5.985036 6.027205 43 H 7.355699 2.558905 4.512865 5.762481 5.393350 44 H 4.124469 2.311249 6.104767 3.362980 2.074409 45 H 3.460566 3.835983 6.737297 2.730095 2.041768 46 H 4.225129 4.648971 5.544245 2.590451 5.127827 47 H 3.521552 4.385086 6.631425 3.926340 5.936539 48 H 4.645036 3.482839 4.929889 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383813 6.348823 0.000000 9 N 9.029088 11.077027 7.618972 0.000000 10 C 1.321310 1.358097 5.657645 9.762099 0.000000 11 C 2.204519 1.319944 5.597108 11.187980 2.084516 12 C 2.424592 3.593499 3.340507 9.959587 3.461156 13 C 3.273223 4.333056 2.940468 9.943086 4.231074 14 C 4.589386 5.835222 2.469041 10.024013 5.680773 15 C 5.696765 6.822400 3.159798 10.332134 6.695200 16 C 4.677198 6.377211 1.303263 8.881317 5.934398 17 C 5.943371 7.970635 2.304699 7.761208 7.263682 18 C 5.150911 7.275410 1.375945 6.857771 6.449168 19 C 8.095797 10.207903 6.473312 1.162879 8.917731 20 C 5.511316 7.742268 2.454619 5.390908 6.720170 21 C 6.393222 8.655093 3.724014 4.831616 7.565427 22 C 7.106672 9.356600 4.867429 3.508648 8.162081 23 C 7.044798 9.230723 5.076137 2.592529 7.992433 24 C 6.250256 8.375609 4.238424 3.511323 7.190661 25 C 5.433345 7.592236 2.857609 4.834383 6.514186 26 C 3.988643 4.244573 4.400542 11.270058 4.569799 27 C 4.324952 4.252572 5.167485 11.428359 4.621469 28 C 5.398139 4.793345 6.522822 12.739968 5.448425 29 C 6.099680 5.293834 7.193016 13.832570 6.152260 30 C 5.866562 5.283111 6.667067 13.710860 6.112857 31 C 4.880966 4.781071 5.333736 12.494649 5.373835 32 H 2.099694 2.149602 6.274283 9.437127 1.081367 33 H 3.231972 2.148492 6.090118 12.139934 3.144864 34 H 3.182521 4.908102 1.902349 8.094360 4.277826 35 H 5.081584 6.101705 3.318345 10.928127 6.122463 36 H 6.804424 8.862805 3.348067 7.720365 8.114236 37 H 6.752535 8.984351 4.064764 5.637615 7.959229 38 H 7.925786 10.163838 5.828665 3.486415 8.952588 39 H 6.529198 8.520007 4.881248 3.491906 7.336545 40 H 5.057412 7.088004 2.508655 5.651563 6.104508 41 H 4.100119 4.290287 4.914599 10.616399 4.393604 42 H 7.039252 6.003044 8.269763 14.831890 6.964429 43 H 6.670866 5.986909 7.427305 14.625824 6.902133 44 H 3.257204 3.977302 4.061084 10.898569 4.124785 45 H 2.509430 4.196489 2.737837 9.140764 3.748453 46 H 5.573923 6.819365 2.963679 9.587278 6.547154 47 H 6.605473 7.829785 3.475019 10.541220 7.670728 48 H 6.033848 6.809996 4.161058 11.277623 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406632 2.952257 2.506222 1.501652 2.481448 17 C 7.152564 4.730148 4.783375 3.914721 4.694304 18 C 6.595213 4.327882 4.230244 3.663204 4.348721 19 C 10.230337 8.882772 8.860129 8.893530 9.232953 20 C 7.284059 5.294501 5.230216 4.917837 5.467512 21 C 8.259692 6.318176 6.466211 6.131145 6.767433 22 C 9.124370 7.394777 7.527890 7.325640 7.875343 23 C 9.120613 7.595176 7.562613 7.517963 7.907175 24 C 8.244784 6.768543 6.539478 6.571778 6.834369 25 C 7.283714 5.577581 5.289798 5.211593 5.526844 26 C 3.187780 2.501881 1.520215 2.534914 3.003671 27 C 3.530552 3.554585 2.528351 3.632796 3.691468 28 C 4.168899 4.687580 3.803897 4.786315 4.704178 29 C 4.503647 5.044317 4.345678 5.136569 5.145630 30 C 4.233933 4.364591 3.844057 4.426538 4.674102 31 C 3.585349 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447562 5.156850 6.582595 7.538695 33 H 1.080761 2.852962 3.508398 4.808385 5.814937 34 H 4.295596 2.645910 1.921543 2.493250 3.074586 35 H 4.885647 2.750797 2.170792 1.093454 2.159325 36 H 8.073333 5.684211 5.842367 4.953422 5.699924 37 H 8.504891 6.461450 6.755461 6.299468 7.055879 38 H 9.957997 8.250089 8.488243 8.260477 8.862087 39 H 8.496046 7.238755 6.887877 7.048135 7.168468 40 H 6.745968 5.109844 4.582103 4.582230 4.738096 41 H 3.809758 3.794614 2.720035 3.876126 3.841093 42 H 5.328233 6.089082 5.429933 6.190919 6.118174 43 H 4.911570 5.047597 4.693958 5.099724 5.387774 44 H 2.743727 1.090947 2.192590 2.822936 4.235050 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960954 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033518 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720222 10.217204 6.712438 27 C 4.871201 7.219543 6.525792 10.442677 7.322247 28 C 6.131965 8.520188 7.885136 11.776857 8.707319 29 C 6.577224 8.976022 8.528785 12.829392 9.503758 30 C 5.863393 8.196855 7.934522 12.654994 9.048682 31 C 4.511670 6.824614 6.573914 11.416460 7.715002 32 H 6.717550 7.858954 6.955242 8.688555 7.011028 33 H 5.681827 7.573854 7.147670 11.152990 7.986324 34 H 2.438420 4.158141 3.134366 7.031791 3.726185 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748183 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762715 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249186 9.674089 6.856975 42 H 7.645508 10.047784 9.609152 13.845684 10.576904 43 H 6.507029 8.756778 8.636388 13.551738 9.826343 44 H 3.372595 5.092166 4.961938 9.806330 6.069312 45 H 2.548816 3.861780 3.477726 8.049288 4.410262 46 H 2.756492 4.803654 4.175084 8.525112 5.056945 47 H 2.704896 4.535592 4.423417 9.433444 5.598569 48 H 3.435119 5.728405 5.400111 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973707 9.007535 8.961580 7.862381 6.660566 27 C 8.639120 9.535577 9.288869 8.078754 7.007701 28 C 10.025483 10.920452 10.649295 9.419006 8.374436 29 C 10.786250 11.782313 11.638440 10.462440 9.334681 30 C 10.268258 11.367142 11.386866 10.303473 9.083369 31 C 8.911372 10.036430 10.117920 9.085122 7.830577 32 H 7.761378 8.185124 7.909290 7.165223 6.686197 33 H 8.994867 9.944494 9.993470 9.095120 8.052696 34 H 5.046303 5.933749 5.780068 4.672040 3.486338 35 H 6.797126 8.063769 8.385360 7.525356 6.151712 36 H 2.940129 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190134 8.970343 8.591791 7.330649 6.363156 42 H 11.865138 12.848915 12.675955 11.480419 10.375955 43 H 10.999968 12.151712 12.254729 11.216866 9.963322 44 H 7.014822 8.169434 8.490486 7.730050 6.501707 45 H 5.329012 6.429448 6.741469 6.042640 4.859342 46 H 6.421427 7.399882 7.262367 6.094693 4.867623 47 H 6.813359 7.961422 8.092905 7.109032 5.797964 48 H 7.821816 8.914311 8.894372 7.769375 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541931 5.454300 6.250334 7.045534 7.114172 33 H 3.003857 3.439686 3.809134 3.825682 3.427341 34 H 3.193489 3.610491 4.997586 5.877847 5.633200 35 H 2.759085 4.045832 5.007391 5.058870 4.098645 36 H 7.272075 8.294956 9.591126 10.017103 9.193428 37 H 8.274148 9.081155 10.453914 11.100039 10.457218 38 H 9.982888 10.554093 11.939659 12.772519 12.313088 39 H 8.090898 8.121517 9.406853 10.543306 10.526785 40 H 5.850907 6.085949 7.431137 8.438525 8.276105 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887284 4.937917 4.012281 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330280 3.687994 4.792465 5.498565 5.264550 47 H 4.011965 4.752239 5.686140 6.010543 5.442430 48 H 2.666320 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413222 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430153 4.904159 4.871767 0.000000 35 H 2.818477 7.099684 4.746426 3.496033 0.000000 36 H 7.823063 8.658669 8.503186 5.196757 5.216680 37 H 9.077250 8.223348 9.177886 5.574793 6.812897 38 H 10.968035 8.931057 10.784742 6.955763 8.937264 39 H 9.386377 7.220505 9.367286 4.969310 8.062797 40 H 7.080917 6.347688 7.469358 2.716954 5.603338 41 H 3.370826 5.078901 4.003735 3.170884 4.529640 42 H 3.392104 7.810211 4.588059 6.932724 6.068787 43 H 2.137154 7.923267 3.976935 6.554193 4.568838 44 H 2.783449 5.160957 2.709677 3.634155 2.581679 45 H 4.090474 4.596333 3.803752 2.544772 3.047867 46 H 4.263418 7.280267 6.127752 2.638596 3.063296 47 H 4.439475 8.510897 6.752209 3.891690 2.521596 48 H 3.086876 7.768244 5.615347 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326254 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743687 10.009840 7.271416 5.399506 42 H 11.085379 12.184598 13.843430 11.519465 9.460400 43 H 9.704462 11.105250 13.066671 11.492377 9.196644 44 H 5.979346 7.016360 8.971303 8.255906 6.075121 45 H 4.761615 5.418980 7.242083 6.629258 4.570266 46 H 5.819873 6.867586 8.431887 6.314225 3.971978 47 H 5.435437 7.015257 8.902936 7.514342 5.115246 48 H 6.733479 8.114480 9.912032 8.024161 5.638471 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933766 4.492467 0.000000 45 H 4.541885 7.159916 6.058753 1.774487 0.000000 46 H 3.526081 6.463853 6.099976 4.760916 4.392313 47 H 4.919926 6.935399 6.024057 4.927448 4.838892 48 H 3.562830 5.198342 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696700780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152931414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000009 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1643 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2800 2713. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000228 -0.000003206 -0.000002144 2 9 -0.000000349 -0.000001551 -0.000000910 3 9 0.000002489 0.000003094 0.000001552 4 8 0.000000769 0.000000810 0.000000452 5 7 -0.000002293 0.000000841 0.000001144 6 7 -0.000002283 0.000001331 0.000001615 7 7 -0.000003008 0.000002485 0.000002631 8 7 0.000000422 -0.000001015 -0.000000817 9 7 -0.000000255 0.000001660 0.000001238 10 6 -0.000002769 0.000002426 0.000002224 11 6 -0.000002140 0.000001192 0.000001322 12 6 -0.000001547 -0.000000355 0.000000113 13 6 0.000000262 -0.000000118 -0.000000167 14 6 0.000000878 -0.000001285 -0.000001154 15 6 0.000002545 -0.000001039 -0.000001390 16 6 0.000000310 -0.000001716 -0.000001355 17 6 -0.000000535 -0.000002894 -0.000001908 18 6 -0.000000177 -0.000001559 -0.000000951 19 6 -0.000000269 0.000001082 0.000000821 20 6 -0.000000173 -0.000000899 -0.000000619 21 6 -0.000001005 -0.000001409 -0.000000712 22 6 -0.000001057 -0.000000751 -0.000000270 23 6 -0.000000192 0.000000419 0.000000360 24 6 0.000000629 0.000000933 0.000000507 25 6 0.000000641 0.000000260 0.000000026 26 6 0.000000618 0.000000404 0.000000073 27 6 0.000001491 0.000001534 0.000000646 28 6 0.000001797 0.000001957 0.000000895 29 6 0.000001481 0.000001216 0.000000499 30 6 0.000000770 0.000000046 -0.000000190 31 6 0.000000329 -0.000000356 -0.000000360 32 1 -0.000003220 0.000003130 0.000002994 33 1 -0.000002253 0.000000909 0.000001223 34 1 0.000000609 0.000000461 0.000000308 35 1 0.000000450 -0.000001971 -0.000001531 36 1 -0.000000922 -0.000003524 -0.000002266 37 1 -0.000001670 -0.000002316 -0.000001191 38 1 -0.000001699 -0.000001139 -0.000000371 39 1 0.000001247 0.000001845 0.000000967 40 1 0.000001303 0.000000657 0.000000106 41 1 0.000001679 0.000002126 0.000001056 42 1 0.000001777 0.000001577 0.000000671 43 1 0.000000444 -0.000000562 -0.000000506 44 1 -0.000001927 -0.000001019 -0.000000277 45 1 -0.000001832 -0.000000715 -0.000000006 46 1 0.000002963 -0.000000320 -0.000000963 47 1 0.000002986 -0.000001883 -0.000002076 48 1 0.000002918 -0.000000794 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000041 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= -2.32D-11 DEPred=-6.36D-12 R= 3.65D+00 Trust test= 3.65D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.65593504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 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0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.658254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996084 7.974795 6.693972 2 9 0 -2.038125 10.787587 2.824720 3 9 0 2.440940 9.512464 0.035164 4 8 0 1.047967 8.396767 4.481098 5 7 0 1.087950 11.138985 5.108306 6 7 0 2.083370 10.848632 5.971065 7 7 0 2.747610 12.428228 4.491597 8 7 0 -0.526357 7.362086 6.472250 9 7 0 3.815194 4.285619 11.925233 10 6 0 3.051664 11.648969 5.561520 11 6 0 1.503444 12.072350 4.231494 12 6 0 -0.148074 10.400035 5.135557 13 6 0 -0.088706 9.166190 4.191894 14 6 0 -1.387573 8.313194 4.362779 15 6 0 -1.368404 7.090120 3.438880 16 6 0 -1.515884 7.867164 5.790908 17 6 0 -2.201039 7.295010 8.054204 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019299 4.756725 11.220322 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087285 6.431108 10.051187 22 6 0 0.859975 5.870672 10.893296 23 6 0 2.038728 5.334192 10.354923 24 6 0 2.256673 5.368008 8.970773 25 6 0 1.300302 5.927609 8.137035 26 6 0 0.048405 9.649376 2.757047 27 6 0 1.189588 9.340262 2.017446 28 6 0 1.330594 9.824673 0.724673 29 6 0 0.366468 10.621252 0.122431 30 6 0 -0.777357 10.936648 0.850037 31 6 0 -0.915588 10.450052 2.140772 32 1 0 4.011468 11.675328 6.058949 33 1 0 0.873583 12.455471 3.441217 34 1 0 0.878919 7.970452 5.343520 35 1 0 -2.246652 8.942986 4.115822 36 1 0 -2.738719 7.101022 8.971621 37 1 0 -0.983929 6.867205 10.480749 38 1 0 0.701011 5.852541 11.966629 39 1 0 3.171268 4.953739 8.558872 40 1 0 1.460930 5.950264 7.064517 41 1 0 1.965239 8.729724 2.462905 42 1 0 0.512648 10.983704 -0.889364 43 1 0 -1.563615 11.555349 0.430272 44 1 0 -0.969558 11.061133 4.855777 45 1 0 -0.295165 10.072931 6.166294 46 1 0 -0.483394 6.483233 3.642199 47 1 0 -2.259516 6.476106 3.593538 48 1 0 -1.340547 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790772 0.000000 5 N 5.404237 3.887235 5.496628 2.813316 0.000000 6 N 5.880679 5.185550 6.094926 3.050196 1.348895 7 N 7.594310 5.326673 5.334372 4.375108 2.190194 8 N 2.554237 5.227234 7.407095 2.741121 4.327966 9 N 9.347171 12.623639 13.060713 8.942831 10.043753 10 C 7.166398 5.842774 5.956362 3.969752 2.078860 11 C 6.565021 4.021485 5.004109 3.712098 1.346330 12 C 4.052358 3.010392 5.788333 2.423203 1.440328 13 C 4.016549 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901188 2.439844 3.830028 15 C 3.745346 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195221 7.175797 2.927356 4.236827 17 C 1.715935 6.290639 9.527333 4.953483 5.854221 18 C 2.542637 6.303954 8.767377 4.042035 5.266847 19 C 8.187103 11.508040 12.167963 7.909057 9.045446 20 C 3.981205 7.579401 9.442993 4.702163 5.955629 21 C 4.702655 8.660630 10.779954 6.014856 6.926569 22 C 6.077075 9.883166 11.561191 6.894402 7.827720 23 C 6.762003 10.152055 11.140789 6.697969 7.882043 24 C 6.290518 9.251546 9.851679 5.549011 7.041927 25 C 4.973161 7.936320 8.932668 4.418855 6.031312 26 C 5.250954 2.377753 3.626516 2.353828 2.971197 27 C 6.422947 3.628301 2.350528 2.641935 3.577589 28 C 7.600969 4.084809 1.343788 4.028588 4.582851 29 C 7.841916 3.621063 2.353818 4.940724 5.064339 30 C 6.917146 2.347579 3.612445 4.792433 4.653296 31 C 5.584532 1.357130 4.071725 3.680850 3.646238 32 H 7.950031 6.917073 6.590185 4.692645 3.120632 33 H 6.755087 3.411738 4.766456 4.193429 2.135012 34 H 4.103582 4.773861 5.744246 0.976776 3.184120 35 H 2.854103 2.261190 6.240962 3.359508 4.114244 36 H 2.453039 7.201805 10.606800 6.015209 6.773016 37 H 4.428905 8.665766 11.306519 6.516438 7.169653 38 H 6.780368 10.743931 12.600884 7.913699 8.667919 39 H 7.116239 9.698044 9.693759 5.743787 7.382675 40 H 4.909277 7.322497 7.941127 3.581894 5.557760 41 H 6.564036 4.515820 2.594784 2.241729 3.684063 42 H 8.880976 4.509914 2.595691 5.985038 6.027199 43 H 7.355697 2.558906 4.512865 5.762481 5.393344 44 H 4.124470 2.311246 6.104767 3.362981 2.074409 45 H 3.460575 3.835983 6.737296 2.730094 2.041769 46 H 4.225126 4.648971 5.544248 2.590450 5.127828 47 H 3.521547 4.385084 6.631425 3.926340 5.936539 48 H 4.645033 3.482839 4.929888 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383818 6.348830 0.000000 9 N 9.029090 11.077037 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762107 0.000000 11 C 2.204519 1.319944 5.597112 11.187984 2.084516 12 C 2.424593 3.593499 3.340505 9.959581 3.461156 13 C 3.273220 4.333059 2.940468 9.943085 4.231074 14 C 4.589386 5.835223 2.469042 10.024014 5.680774 15 C 5.696764 6.822403 3.159801 10.332139 6.695201 16 C 4.677203 6.377216 1.303263 8.881318 5.934405 17 C 5.943387 7.970647 2.304699 7.761209 7.263699 18 C 5.150923 7.275421 1.375945 6.857772 6.449182 19 C 8.095801 10.207914 6.473312 1.162879 8.917741 20 C 5.511326 7.742280 2.454619 5.390909 6.720184 21 C 6.393251 8.655121 3.724016 4.831616 7.565460 22 C 7.106697 9.356626 4.867431 3.508647 8.162111 23 C 7.044804 9.230734 5.076137 2.592529 7.992444 24 C 6.250242 8.375604 4.238422 3.511323 7.190653 25 C 5.433331 7.592230 2.857607 4.834383 6.514177 26 C 3.988635 4.244572 4.400543 11.270059 4.569793 27 C 4.324942 4.252574 5.167487 11.428362 4.621462 28 C 5.398128 4.793344 6.522825 12.739972 5.448415 29 C 6.099669 5.293827 7.193017 13.832573 6.152249 30 C 5.866552 5.283102 6.667067 13.710860 6.112845 31 C 4.880958 4.781065 5.333736 12.494647 5.373826 32 H 2.099694 2.149602 6.274291 9.437140 1.081367 33 H 3.231972 2.148492 6.090120 12.139938 3.144864 34 H 3.182520 4.908110 1.902351 8.094359 4.277830 35 H 5.081584 6.101702 3.318345 10.928126 6.122462 36 H 6.804444 8.862818 3.348067 7.720368 8.114256 37 H 6.752579 8.984391 4.064768 5.637615 7.959276 38 H 7.925821 10.163874 5.828667 3.486415 8.952629 39 H 6.529168 8.519988 4.881246 3.491907 7.336520 40 H 5.057378 7.087981 2.508652 5.651563 6.104480 41 H 4.100111 4.290294 4.914603 10.616404 4.393600 42 H 7.039240 6.003037 8.269765 14.831893 6.964416 43 H 6.670857 5.986897 7.427304 14.625822 6.902121 44 H 3.257206 3.977300 4.061079 10.898562 4.124785 45 H 2.509433 4.196489 2.737834 9.140755 3.748455 46 H 5.573922 6.819372 2.963683 9.587284 6.547157 47 H 6.605473 7.829788 3.475023 10.541227 7.670730 48 H 6.033844 6.809997 4.161061 11.277629 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152571 4.730152 4.783378 3.914721 4.694302 18 C 6.595219 4.327883 4.230246 3.663204 4.348722 19 C 10.230342 8.882767 8.860128 8.893531 9.232958 20 C 7.284066 5.294501 5.230217 4.917838 5.467515 21 C 8.259712 6.318187 6.466219 6.131148 6.767434 22 C 9.124389 7.394785 7.527896 7.325643 7.875344 23 C 9.120619 7.595173 7.562613 7.517964 7.907179 24 C 8.244776 6.768529 6.539470 6.571777 6.834376 25 C 7.283705 5.577567 5.289790 5.211592 5.526851 26 C 3.187780 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632797 3.691469 28 C 4.168900 4.687579 3.803897 4.786315 4.704178 29 C 4.503643 5.044316 4.345678 5.136569 5.145630 30 C 4.233926 4.364589 3.844057 4.426537 4.674102 31 C 3.585343 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156850 6.582597 7.538695 33 H 1.080761 2.852962 3.508403 4.808385 5.814939 34 H 4.295602 2.645909 1.921543 2.493252 3.074589 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073342 5.684216 5.842369 4.953421 5.699921 37 H 8.504924 6.461471 6.755475 6.299473 7.055879 38 H 9.958024 8.250102 8.488253 8.260480 8.862087 39 H 8.496026 7.238733 6.887864 7.048132 7.168477 40 H 6.745944 5.109818 4.582086 4.582226 4.738106 41 H 3.809765 3.794614 2.720035 3.876127 3.841094 42 H 5.328228 6.089081 5.429933 6.190918 6.118174 43 H 4.911561 5.047595 4.693957 5.099722 5.387773 44 H 2.743725 1.090947 2.192590 2.822933 4.235047 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960959 4.205223 2.766984 2.164609 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093166 48 H 5.768578 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217205 6.712440 27 C 4.871202 7.219547 6.525796 10.442681 7.322251 28 C 6.131966 8.520191 7.885139 11.776861 8.707323 29 C 6.577224 8.976023 8.528787 12.829394 9.503761 30 C 5.863392 8.196854 7.934523 12.654994 9.048683 31 C 4.511669 6.824613 6.573914 11.416459 7.715002 32 H 6.717558 7.858974 6.955258 8.688569 7.011045 33 H 5.681827 7.573857 7.147674 11.152994 7.986328 34 H 2.438422 4.158145 3.134369 7.031790 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118911 6.249191 9.674095 6.856982 42 H 7.645508 10.047784 9.609154 13.845688 10.576906 43 H 6.507027 8.756776 8.636387 13.551736 9.826343 44 H 3.372592 5.092167 4.961935 9.806323 6.069307 45 H 2.548818 3.861787 3.477728 8.049281 4.410260 46 H 2.756493 4.803652 4.175086 8.525118 5.056948 47 H 2.704897 4.535588 4.423419 9.433451 5.598572 48 H 3.435119 5.728403 5.400113 10.195725 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007542 8.961581 7.862376 6.660560 27 C 8.639130 9.535587 9.288873 8.078752 7.007698 28 C 10.025493 10.920463 10.649300 9.419005 8.374433 29 C 10.786259 11.782321 11.638443 10.462437 9.334677 30 C 10.268264 11.367147 11.386866 10.303468 9.083363 31 C 8.911378 10.036435 10.117919 9.085116 7.830570 32 H 7.761417 8.185161 7.909305 7.165216 6.686190 33 H 8.994883 9.944509 9.993474 9.095112 8.052688 34 H 5.046311 5.933756 5.780068 4.672033 3.486330 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190147 8.970355 8.591797 7.330648 6.363154 42 H 11.865147 12.848923 12.675958 11.480417 10.375952 43 H 10.999972 12.151716 12.254728 11.216860 9.963316 44 H 7.014829 8.169438 8.490480 7.730035 6.501691 45 H 5.329022 6.429454 6.741463 6.042622 4.859324 46 H 6.421428 7.399884 7.262373 6.094702 4.867632 47 H 6.813357 7.961422 8.092910 7.109043 5.797975 48 H 7.821818 8.914314 8.894377 7.769381 6.492917 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250321 7.045520 7.114160 33 H 3.003861 3.439696 3.809143 3.825685 3.427338 34 H 3.193490 3.610493 4.997588 5.877849 5.633202 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272077 8.294959 9.591128 10.017104 9.193427 37 H 8.274162 9.081171 10.453929 11.100053 10.457230 38 H 9.982898 10.554106 11.939673 12.772531 12.313097 39 H 8.090887 8.121508 9.406846 10.543298 10.526775 40 H 5.850894 6.085938 7.431127 8.438515 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012280 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330280 3.687995 4.792466 5.498566 5.264551 47 H 4.011964 4.752239 5.686139 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985632 4.160224 0.000000 34 H 4.430154 4.904163 4.871774 0.000000 35 H 2.818475 7.099684 4.746421 3.496034 0.000000 36 H 7.823063 8.658693 8.503189 5.196761 5.216680 37 H 9.077261 8.223402 9.177912 5.574807 6.812901 38 H 10.968043 8.931106 10.784764 6.955773 8.937267 39 H 9.386366 7.220479 9.367270 4.969297 8.062794 40 H 7.080904 6.347659 7.469338 2.716934 5.603334 41 H 3.370826 5.078895 4.003748 3.170887 4.529640 42 H 3.392104 7.810195 4.588061 6.932726 6.068785 43 H 2.137154 7.923254 3.976927 6.554194 4.568835 44 H 2.783448 5.160957 2.709673 3.634153 2.581676 45 H 4.090473 4.596335 3.803750 2.544769 3.047870 46 H 4.263418 7.280270 6.127758 2.638600 3.063296 47 H 4.439473 8.510900 6.752209 3.891694 2.521595 48 H 3.086875 7.768241 5.615349 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480205 0.000000 41 H 8.194100 8.743705 10.009856 7.271408 5.399496 42 H 11.085380 12.184612 13.843442 11.519458 9.460391 43 H 9.704460 11.105260 13.066678 11.492367 9.196633 44 H 5.979347 7.016377 8.971313 8.255884 6.075096 45 H 4.761624 5.419003 7.242096 6.629232 4.570236 46 H 5.819870 6.867586 8.431888 6.314236 3.971991 47 H 5.435433 7.015251 8.902933 7.514357 5.115264 48 H 6.733477 8.114481 9.912033 8.024169 5.638479 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492465 0.000000 45 H 4.541885 7.159915 6.058752 1.774487 0.000000 46 H 3.526083 6.463854 6.099976 4.760914 4.392314 47 H 4.919927 6.935399 6.024055 4.927445 4.838894 48 H 3.562829 5.198341 4.597863 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695256006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151486645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1355 727. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000322 -0.000003290 -0.000002249 2 9 -0.000000379 -0.000001497 -0.000001034 3 9 0.000002526 0.000003088 0.000001531 4 8 0.000000693 0.000000893 0.000000385 5 7 -0.000001959 0.000000646 0.000000923 6 7 -0.000002457 0.000001548 0.000001689 7 7 -0.000002774 0.000002195 0.000002148 8 7 0.000000426 -0.000000990 -0.000000769 9 7 -0.000000299 0.000001653 0.000001202 10 6 -0.000002914 0.000002399 0.000002523 11 6 -0.000002577 0.000001516 0.000001732 12 6 -0.000001407 -0.000000387 0.000000103 13 6 0.000000187 -0.000000080 -0.000000066 14 6 0.000000879 -0.000001295 -0.000001104 15 6 0.000002532 -0.000001082 -0.000001378 16 6 0.000000398 -0.000001704 -0.000001269 17 6 -0.000000520 -0.000002777 -0.000001827 18 6 -0.000000089 -0.000001647 -0.000001206 19 6 -0.000000083 0.000001031 0.000000974 20 6 -0.000000170 -0.000000920 -0.000000579 21 6 -0.000001027 -0.000001386 -0.000000776 22 6 -0.000001110 -0.000000702 -0.000000235 23 6 -0.000000282 0.000000442 0.000000317 24 6 0.000000614 0.000000924 0.000000382 25 6 0.000000608 0.000000275 0.000000004 26 6 0.000000735 0.000000304 0.000000076 27 6 0.000001391 0.000001526 0.000000761 28 6 0.000001806 0.000001943 0.000000919 29 6 0.000001458 0.000001229 0.000000488 30 6 0.000000713 0.000000036 -0.000000130 31 6 0.000000359 -0.000000366 -0.000000352 32 1 -0.000003150 0.000003141 0.000003014 33 1 -0.000002227 0.000000948 0.000001219 34 1 0.000000518 0.000000553 0.000000142 35 1 0.000000480 -0.000002013 -0.000001513 36 1 -0.000000928 -0.000003518 -0.000002226 37 1 -0.000001651 -0.000002286 -0.000001199 38 1 -0.000001674 -0.000001129 -0.000000340 39 1 0.000001263 0.000001806 0.000000980 40 1 0.000001279 0.000000630 0.000000145 41 1 0.000001702 0.000002117 0.000001079 42 1 0.000001781 0.000001583 0.000000658 43 1 0.000000449 -0.000000567 -0.000000507 44 1 -0.000001847 -0.000001025 -0.000000225 45 1 -0.000001810 -0.000000728 -0.000000067 46 1 0.000002951 -0.000000325 -0.000000971 47 1 0.000002992 -0.000001900 -0.000002083 48 1 0.000002915 -0.000000811 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001491 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 0.000000039 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 2.14D-11 DEPred=-5.66D-12 R=-3.78D+00 Trust test=-3.78D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.58892274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -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 0.000012 0.000004 NO Predicted change in Energy=-5.095460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974797 6.693973 2 9 0 -2.038129 10.787584 2.824713 3 9 0 2.440945 9.512467 0.035168 4 8 0 1.047966 8.396773 4.481100 5 7 0 1.087944 11.138987 5.108311 6 7 0 2.083356 10.848638 5.971079 7 7 0 2.747611 12.428223 4.491605 8 7 0 -0.526357 7.362085 6.472247 9 7 0 3.815195 4.285613 11.925228 10 6 0 3.051655 11.648970 5.561536 11 6 0 1.503444 12.072348 4.231498 12 6 0 -0.148080 10.400037 5.135557 13 6 0 -0.088708 9.166192 4.191894 14 6 0 -1.387573 8.313193 4.362777 15 6 0 -1.368400 7.090117 3.438879 16 6 0 -1.515884 7.867164 5.790906 17 6 0 -2.201036 7.295015 8.054204 18 6 0 -0.886083 7.039122 7.760470 19 6 0 3.019301 4.756721 11.220317 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087274 6.431126 10.051186 22 6 0 0.859986 5.870689 10.893295 23 6 0 2.038730 5.334189 10.354919 24 6 0 2.256666 5.367988 8.970767 25 6 0 1.300294 5.927592 8.137030 26 6 0 0.048403 9.649377 2.757046 27 6 0 1.189589 9.340265 2.017448 28 6 0 1.330597 9.824674 0.724675 29 6 0 0.366470 10.621251 0.122430 30 6 0 -0.777357 10.936645 0.850033 31 6 0 -0.915590 10.450051 2.140769 32 1 0 4.011456 11.675331 6.058971 33 1 0 0.873589 12.455467 3.441215 34 1 0 0.878916 7.970455 5.343520 35 1 0 -2.246654 8.942982 4.115819 36 1 0 -2.738714 7.101027 8.971623 37 1 0 -0.983909 6.867239 10.480749 38 1 0 0.701030 5.852571 11.966629 39 1 0 3.171253 4.953705 8.558864 40 1 0 1.460915 5.950234 7.064511 41 1 0 1.965240 8.729729 2.462910 42 1 0 0.512651 10.983702 -0.889365 43 1 0 -1.563615 11.555344 0.430266 44 1 0 -0.969564 11.061136 4.855773 45 1 0 -0.295176 10.072933 6.166293 46 1 0 -0.483389 6.483233 3.642200 47 1 0 -2.259511 6.476101 3.593537 48 1 0 -1.340543 7.402890 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240705 4.790770 0.000000 5 N 5.404230 3.887240 5.496631 2.813313 0.000000 6 N 5.880667 5.185556 6.094937 3.050199 1.348895 7 N 7.594303 5.326681 5.334370 4.375099 2.190194 8 N 2.554237 5.227237 7.407092 2.741120 4.327965 9 N 9.347171 12.623644 13.060707 8.942831 10.043754 10 C 7.166387 5.842781 5.956371 3.969748 2.078860 11 C 6.565017 4.021493 5.004107 3.712091 1.346330 12 C 4.052354 3.010395 5.788333 2.423202 1.440328 13 C 4.016547 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901188 2.439844 3.830028 15 C 3.745349 3.807492 5.653684 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927355 4.236825 17 C 1.715935 6.290641 9.527331 4.953480 5.854213 18 C 2.542637 6.303957 8.767373 4.042032 5.266841 19 C 8.187102 11.508044 12.167957 7.909057 9.045445 20 C 3.981205 7.579404 9.442989 4.702161 5.955624 21 C 4.702655 8.660628 10.779943 6.014848 6.926551 22 C 6.077075 9.883165 11.561181 6.894395 7.827706 23 C 6.762002 10.152059 11.140783 6.697968 7.882041 24 C 6.290517 9.251554 9.851679 5.549018 7.041939 25 C 4.973160 7.936328 8.932669 4.418862 6.031324 26 C 5.250953 2.377754 3.626516 2.353828 2.971200 27 C 6.422946 3.628301 2.350528 2.641934 3.577592 28 C 7.600968 4.084810 1.343788 4.028587 4.582855 29 C 7.841916 3.621063 2.353818 4.940723 5.064344 30 C 6.917147 2.347579 3.612445 4.792432 4.653302 31 C 5.584532 1.357130 4.071725 3.680850 3.646243 32 H 7.950018 6.917081 6.590196 4.692643 3.120632 33 H 6.755087 3.411746 4.766446 4.193420 2.135012 34 H 4.103579 4.773862 5.744243 0.976776 3.184118 35 H 2.854103 2.261193 6.240962 3.359508 4.114246 36 H 2.453040 7.201807 10.606797 6.015206 6.773006 37 H 4.428905 8.665759 11.306503 6.516424 7.169624 38 H 6.780368 10.743928 12.600870 7.913689 8.667897 39 H 7.116238 9.698056 9.693764 5.743799 7.382697 40 H 4.909275 7.322510 7.941135 3.581911 5.557786 41 H 6.564034 4.515821 2.594784 2.241728 3.684063 42 H 8.880977 4.509914 2.595691 5.985037 6.027204 43 H 7.355699 2.558905 4.512865 5.762481 5.393350 44 H 4.124469 2.311248 6.104767 3.362980 2.074409 45 H 3.460567 3.835983 6.737297 2.730095 2.041768 46 H 4.225129 4.648972 5.544246 2.590450 5.127827 47 H 3.521552 4.385087 6.631425 3.926340 5.936539 48 H 4.645036 3.482839 4.929889 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383814 6.348823 0.000000 9 N 9.029089 11.077029 7.618972 0.000000 10 C 1.321310 1.358097 5.657645 9.762100 0.000000 11 C 2.204519 1.319944 5.597109 11.187980 2.084516 12 C 2.424593 3.593499 3.340507 9.959586 3.461156 13 C 3.273223 4.333056 2.940468 9.943086 4.231074 14 C 4.589386 5.835222 2.469041 10.024013 5.680773 15 C 5.696765 6.822400 3.159798 10.332135 6.695200 16 C 4.677198 6.377212 1.303263 8.881318 5.934399 17 C 5.943372 7.970636 2.304699 7.761208 7.263683 18 C 5.150912 7.275411 1.375945 6.857772 6.449170 19 C 8.095798 10.207905 6.473313 1.162879 8.917732 20 C 5.511317 7.742269 2.454619 5.390909 6.720171 21 C 6.393225 8.655095 3.724014 4.831617 7.565430 22 C 7.106675 9.356602 4.867430 3.508648 8.162083 23 C 7.044799 9.230724 5.076137 2.592529 7.992434 24 C 6.250255 8.375609 4.238423 3.511323 7.190661 25 C 5.433344 7.592236 2.857608 4.834383 6.514185 26 C 3.988642 4.244573 4.400543 11.270059 4.569799 27 C 4.324951 4.252572 5.167485 11.428360 4.621468 28 C 5.398139 4.793345 6.522822 12.739969 5.448424 29 C 6.099680 5.293833 7.193016 13.832571 6.152259 30 C 5.866561 5.283110 6.667067 13.710861 6.112856 31 C 4.880966 4.781071 5.333736 12.494649 5.373834 32 H 2.099694 2.149602 6.274283 9.437129 1.081367 33 H 3.231973 2.148492 6.090119 12.139935 3.144864 34 H 3.182522 4.908102 1.902349 8.094361 4.277827 35 H 5.081584 6.101704 3.318345 10.928127 6.122463 36 H 6.804426 8.862806 3.348067 7.720366 8.114238 37 H 6.752539 8.984355 4.064765 5.637615 7.959233 38 H 7.925789 10.163841 5.828666 3.486416 8.952592 39 H 6.529195 8.520005 4.881248 3.491906 7.336543 40 H 5.057409 7.088002 2.508655 5.651563 6.104505 41 H 4.100119 4.290288 4.914600 10.616400 4.393604 42 H 7.039251 6.003043 8.269764 14.831891 6.964427 43 H 6.670865 5.986908 7.427305 14.625824 6.902131 44 H 3.257205 3.977302 4.061083 10.898569 4.124785 45 H 2.509431 4.196489 2.737837 9.140763 3.748453 46 H 5.573923 6.819366 2.963680 9.587278 6.547154 47 H 6.605473 7.829785 3.475020 10.541221 7.670728 48 H 6.033848 6.809996 4.161059 11.277624 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406632 2.952257 2.506222 1.501652 2.481448 17 C 7.152564 4.730148 4.783375 3.914721 4.694304 18 C 6.595213 4.327882 4.230244 3.663204 4.348721 19 C 10.230338 8.882772 8.860130 8.893530 9.232954 20 C 7.284060 5.294501 5.230216 4.917837 5.467513 21 C 8.259694 6.318177 6.466212 6.131145 6.767433 22 C 9.124371 7.394778 7.527891 7.325640 7.875343 23 C 9.120614 7.595176 7.562613 7.517964 7.907175 24 C 8.244783 6.768542 6.539477 6.571778 6.834369 25 C 7.283713 5.577580 5.289798 5.211593 5.526845 26 C 3.187780 2.501881 1.520215 2.534914 3.003671 27 C 3.530552 3.554585 2.528351 3.632797 3.691468 28 C 4.168900 4.687580 3.803897 4.786315 4.704178 29 C 4.503647 5.044317 4.345678 5.136569 5.145630 30 C 4.233932 4.364591 3.844057 4.426538 4.674103 31 C 3.585349 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447562 5.156850 6.582595 7.538694 33 H 1.080761 2.852962 3.508399 4.808385 5.814937 34 H 4.295597 2.645910 1.921543 2.493250 3.074586 35 H 4.885647 2.750797 2.170792 1.093454 2.159325 36 H 8.073334 5.684211 5.842367 4.953422 5.699924 37 H 8.504894 6.461451 6.755463 6.299468 7.055879 38 H 9.957999 8.250090 8.488244 8.260477 8.862087 39 H 8.496044 7.238753 6.887876 7.048134 7.168469 40 H 6.745966 5.109841 4.582101 4.582229 4.738097 41 H 3.809759 3.794614 2.720035 3.876126 3.841093 42 H 5.328233 6.089082 5.429933 6.190919 6.118175 43 H 4.911569 5.047597 4.693958 5.099724 5.387774 44 H 2.743727 1.090947 2.192590 2.822936 4.235049 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720222 10.217205 6.712438 27 C 4.871201 7.219544 6.525792 10.442678 7.322248 28 C 6.131966 8.520189 7.885136 11.776858 8.707320 29 C 6.577224 8.976022 8.528785 12.829392 9.503759 30 C 5.863393 8.196855 7.934522 12.654994 9.048683 31 C 4.511670 6.824613 6.573914 11.416461 7.715002 32 H 6.717551 7.858956 6.955244 8.688557 7.011029 33 H 5.681827 7.573854 7.147671 11.152990 7.986325 34 H 2.438420 4.158141 3.134366 7.031791 3.726185 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824673 2.748183 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762715 4.024651 2.679261 4.596060 2.151553 41 H 4.892628 7.118907 6.249187 9.674090 6.856976 42 H 7.645508 10.047784 9.609153 13.845685 10.576904 43 H 6.507028 8.756777 8.636388 13.551738 9.826343 44 H 3.372595 5.092166 4.961937 9.806330 6.069311 45 H 2.548816 3.861780 3.477726 8.049287 4.410262 46 H 2.756492 4.803654 4.175084 8.525113 5.056945 47 H 2.704896 4.535591 4.423417 9.433445 5.598569 48 H 3.435119 5.728405 5.400111 10.195721 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007536 8.961580 7.862381 6.660566 27 C 8.639121 9.535578 9.288870 8.078754 7.007701 28 C 10.025484 10.920454 10.649296 9.419007 8.374436 29 C 10.786251 11.782314 11.638440 10.462440 9.334681 30 C 10.268259 11.367142 11.386866 10.303473 9.083368 31 C 8.911373 10.036431 10.117920 9.085122 7.830576 32 H 7.761382 8.185128 7.909291 7.165222 6.686197 33 H 8.994869 9.944495 9.993470 9.095119 8.052696 34 H 5.046303 5.933750 5.780068 4.672039 3.486337 35 H 6.797126 8.063769 8.385360 7.525356 6.151712 36 H 2.940128 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970345 8.591792 7.330650 6.363156 42 H 11.865139 12.848916 12.675955 11.480419 10.375955 43 H 10.999968 12.151713 12.254729 11.216865 9.963322 44 H 7.014823 8.169434 8.490486 7.730049 6.501705 45 H 5.329013 6.429448 6.741469 6.042638 4.859340 46 H 6.421427 7.399882 7.262368 6.094694 4.867624 47 H 6.813359 7.961422 8.092905 7.109033 5.797965 48 H 7.821816 8.914312 8.894373 7.769376 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541930 5.454299 6.250332 7.045532 7.114171 33 H 3.003858 3.439687 3.809136 3.825683 3.427341 34 H 3.193489 3.610491 4.997586 5.877847 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098644 36 H 7.272075 8.294956 9.591126 10.017103 9.193428 37 H 8.274149 9.081157 10.453915 11.100040 10.457219 38 H 9.982889 10.554094 11.939661 12.772521 12.313089 39 H 8.090897 8.121516 9.406853 10.543306 10.526784 40 H 5.850906 6.085948 7.431136 8.438524 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959725 4.887284 4.937917 4.012281 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330280 3.687994 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686140 6.010543 5.442431 48 H 2.666320 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413221 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904160 4.871768 0.000000 35 H 2.818477 7.099684 4.746426 3.496033 0.000000 36 H 7.823063 8.658671 8.503186 5.196757 5.216680 37 H 9.077251 8.223354 9.177888 5.574794 6.812897 38 H 10.968036 8.931062 10.784744 6.955764 8.937265 39 H 9.386376 7.220503 9.367285 4.969309 8.062797 40 H 7.080916 6.347685 7.469356 2.716952 5.603338 41 H 3.370826 5.078900 4.003737 3.170884 4.529640 42 H 3.392104 7.810209 4.588060 6.932724 6.068787 43 H 2.137154 7.923266 3.976934 6.554193 4.568838 44 H 2.783449 5.160957 2.709677 3.634155 2.581679 45 H 4.090474 4.596333 3.803752 2.544771 3.047868 46 H 4.263418 7.280267 6.127753 2.638597 3.063296 47 H 4.439475 8.510897 6.752209 3.891690 2.521596 48 H 3.086876 7.768243 5.615348 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326254 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743689 10.009842 7.271415 5.399506 42 H 11.085379 12.184600 13.843431 11.519465 9.460399 43 H 9.704462 11.105251 13.066672 11.492377 9.196643 44 H 5.979345 7.016361 8.971304 8.255904 6.075118 45 H 4.761615 5.418982 7.242084 6.629255 4.570263 46 H 5.819872 6.867586 8.431887 6.314226 3.971979 47 H 5.435437 7.015257 8.902936 7.514343 5.115248 48 H 6.733479 8.114480 9.912032 8.024162 5.638472 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933766 4.492467 0.000000 45 H 4.541885 7.159916 6.058753 1.774487 0.000000 46 H 3.526081 6.463853 6.099976 4.760915 4.392313 47 H 4.919926 6.935399 6.024057 4.927448 4.838892 48 H 3.562830 5.198342 4.597863 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696172915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152403567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003193 -0.000002158 2 9 -0.000000372 -0.000001544 -0.000000920 3 9 0.000002492 0.000003093 0.000001548 4 8 0.000000760 0.000000832 0.000000427 5 7 -0.000002295 0.000000868 0.000001199 6 7 -0.000002306 0.000001318 0.000001527 7 7 -0.000002973 0.000002537 0.000002638 8 7 0.000000389 -0.000001004 -0.000000814 9 7 -0.000000253 0.000001657 0.000001240 10 6 -0.000002778 0.000002410 0.000002267 11 6 -0.000002181 0.000001094 0.000001301 12 6 -0.000001523 -0.000000324 0.000000138 13 6 0.000000259 -0.000000096 -0.000000167 14 6 0.000000872 -0.000001280 -0.000001150 15 6 0.000002547 -0.000001048 -0.000001394 16 6 0.000000337 -0.000001736 -0.000001342 17 6 -0.000000525 -0.000002903 -0.000001899 18 6 -0.000000150 -0.000001554 -0.000000984 19 6 -0.000000336 0.000001126 0.000000761 20 6 -0.000000162 -0.000000905 -0.000000613 21 6 -0.000000983 -0.000001421 -0.000000716 22 6 -0.000001000 -0.000000776 -0.000000286 23 6 -0.000000201 0.000000423 0.000000355 24 6 0.000000616 0.000000930 0.000000561 25 6 0.000000646 0.000000255 0.000000047 26 6 0.000000649 0.000000390 0.000000078 27 6 0.000001450 0.000001538 0.000000682 28 6 0.000001802 0.000001953 0.000000903 29 6 0.000001479 0.000001215 0.000000496 30 6 0.000000758 0.000000047 -0.000000183 31 6 0.000000380 -0.000000374 -0.000000353 32 1 -0.000003210 0.000003137 0.000002999 33 1 -0.000002256 0.000000916 0.000001211 34 1 0.000000608 0.000000467 0.000000293 35 1 0.000000450 -0.000001983 -0.000001525 36 1 -0.000000927 -0.000003527 -0.000002257 37 1 -0.000001674 -0.000002311 -0.000001188 38 1 -0.000001696 -0.000001137 -0.000000385 39 1 0.000001233 0.000001849 0.000000973 40 1 0.000001301 0.000000654 0.000000114 41 1 0.000001680 0.000002127 0.000001057 42 1 0.000001777 0.000001578 0.000000667 43 1 0.000000440 -0.000000560 -0.000000509 44 1 -0.000001912 -0.000001026 -0.000000266 45 1 -0.000001830 -0.000000711 -0.000000027 46 1 0.000002955 -0.000000317 -0.000000966 47 1 0.000002987 -0.000001884 -0.000002077 48 1 0.000002918 -0.000000798 -0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001491 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 0.000000036 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -3.00D-11 DEPred=-5.10D-12 R= 5.89D+00 Trust test= 5.89D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.54025191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 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0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.836206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996084 7.974795 6.693973 2 9 0 -2.038125 10.787587 2.824719 3 9 0 2.440941 9.512464 0.035164 4 8 0 1.047967 8.396767 4.481099 5 7 0 1.087950 11.138985 5.108306 6 7 0 2.083369 10.848632 5.971065 7 7 0 2.747610 12.428228 4.491597 8 7 0 -0.526357 7.362086 6.472250 9 7 0 3.815194 4.285618 11.925232 10 6 0 3.051663 11.648970 5.561520 11 6 0 1.503443 12.072350 4.231494 12 6 0 -0.148074 10.400035 5.135558 13 6 0 -0.088706 9.166190 4.191894 14 6 0 -1.387573 8.313194 4.362779 15 6 0 -1.368404 7.090120 3.438880 16 6 0 -1.515884 7.867164 5.790908 17 6 0 -2.201039 7.295011 8.054204 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019299 4.756724 11.220321 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087285 6.431109 10.051187 22 6 0 0.859975 5.870673 10.893296 23 6 0 2.038728 5.334191 10.354923 24 6 0 2.256672 5.368006 8.970772 25 6 0 1.300301 5.927608 8.137034 26 6 0 0.048405 9.649376 2.757047 27 6 0 1.189588 9.340263 2.017447 28 6 0 1.330594 9.824673 0.724673 29 6 0 0.366469 10.621251 0.122431 30 6 0 -0.777357 10.936648 0.850036 31 6 0 -0.915588 10.450052 2.140772 32 1 0 4.011467 11.675330 6.058950 33 1 0 0.873583 12.455471 3.441216 34 1 0 0.878918 7.970452 5.343520 35 1 0 -2.246652 8.942986 4.115822 36 1 0 -2.738718 7.101022 8.971621 37 1 0 -0.983927 6.867208 10.480749 38 1 0 0.701012 5.852543 11.966629 39 1 0 3.171266 4.953736 8.558871 40 1 0 1.460929 5.950262 7.064517 41 1 0 1.965239 8.729724 2.462906 42 1 0 0.512649 10.983704 -0.889364 43 1 0 -1.563614 11.555348 0.430271 44 1 0 -0.969559 11.061133 4.855777 45 1 0 -0.295166 10.072931 6.166294 46 1 0 -0.483394 6.483233 3.642199 47 1 0 -2.259516 6.476106 3.593538 48 1 0 -1.340547 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790771 0.000000 5 N 5.404236 3.887235 5.496628 2.813316 0.000000 6 N 5.880678 5.185551 6.094926 3.050197 1.348895 7 N 7.594310 5.326673 5.334371 4.375108 2.190194 8 N 2.554237 5.227234 7.407095 2.741121 4.327967 9 N 9.347171 12.623640 13.060712 8.942831 10.043754 10 C 7.166398 5.842774 5.956362 3.969752 2.078860 11 C 6.565021 4.021485 5.004108 3.712097 1.346330 12 C 4.052358 3.010393 5.788332 2.423203 1.440328 13 C 4.016549 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901188 2.439844 3.830028 15 C 3.745347 3.807491 5.653684 2.938094 5.021351 16 C 1.737269 4.195221 7.175797 2.927356 4.236827 17 C 1.715935 6.290639 9.527333 4.953483 5.854221 18 C 2.542637 6.303955 8.767377 4.042035 5.266847 19 C 8.187103 11.508040 12.167962 7.909057 9.045446 20 C 3.981205 7.579401 9.442993 4.702163 5.955629 21 C 4.702655 8.660630 10.779952 6.014856 6.926568 22 C 6.077075 9.883166 11.561190 6.894401 7.827720 23 C 6.762003 10.152055 11.140788 6.697969 7.882043 24 C 6.290518 9.251547 9.851679 5.549012 7.041929 25 C 4.973161 7.936320 8.932668 4.418856 6.031314 26 C 5.250954 2.377754 3.626516 2.353828 2.971196 27 C 6.422947 3.628301 2.350528 2.641935 3.577589 28 C 7.600969 4.084810 1.343788 4.028588 4.582851 29 C 7.841916 3.621063 2.353818 4.940723 5.064339 30 C 6.917146 2.347579 3.612445 4.792433 4.653296 31 C 5.584532 1.357130 4.071725 3.680850 3.646238 32 H 7.950030 6.917074 6.590185 4.692645 3.120632 33 H 6.755087 3.411737 4.766455 4.193428 2.135012 34 H 4.103582 4.773861 5.744245 0.976776 3.184120 35 H 2.854103 2.261191 6.240962 3.359509 4.114244 36 H 2.453039 7.201806 10.606799 6.015209 6.773016 37 H 4.428905 8.665766 11.306517 6.516437 7.169651 38 H 6.780368 10.743931 12.600882 7.913699 8.667918 39 H 7.116239 9.698045 9.693759 5.743788 7.382677 40 H 4.909277 7.322498 7.941127 3.581896 5.557763 41 H 6.564036 4.515820 2.594784 2.241729 3.684062 42 H 8.880976 4.509914 2.595691 5.985038 6.027199 43 H 7.355697 2.558906 4.512865 5.762481 5.393344 44 H 4.124470 2.311246 6.104768 3.362981 2.074409 45 H 3.460575 3.835983 6.737296 2.730094 2.041769 46 H 4.225126 4.648971 5.544247 2.590450 5.127828 47 H 3.521547 4.385085 6.631425 3.926340 5.936539 48 H 4.645034 3.482838 4.929888 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383818 6.348830 0.000000 9 N 9.029091 11.077038 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762108 0.000000 11 C 2.204519 1.319944 5.597112 11.187984 2.084516 12 C 2.424593 3.593499 3.340506 9.959582 3.461156 13 C 3.273220 4.333059 2.940468 9.943085 4.231074 14 C 4.589386 5.835223 2.469042 10.024014 5.680774 15 C 5.696764 6.822403 3.159801 10.332139 6.695201 16 C 4.677203 6.377216 1.303263 8.881318 5.934405 17 C 5.943387 7.970647 2.304699 7.761209 7.263698 18 C 5.150923 7.275421 1.375945 6.857772 6.449182 19 C 8.095802 10.207914 6.473313 1.162879 8.917742 20 C 5.511326 7.742280 2.454619 5.390909 6.720184 21 C 6.393250 8.655120 3.724015 4.831616 7.565459 22 C 7.106696 9.356625 4.867431 3.508648 8.162110 23 C 7.044804 9.230735 5.076137 2.592529 7.992445 24 C 6.250244 8.375605 4.238422 3.511323 7.190655 25 C 5.433332 7.592231 2.857607 4.834383 6.514179 26 C 3.988635 4.244572 4.400543 11.270059 4.569793 27 C 4.324942 4.252574 5.167487 11.428362 4.621462 28 C 5.398128 4.793344 6.522824 12.739972 5.448415 29 C 6.099669 5.293827 7.193017 13.832573 6.152249 30 C 5.866552 5.283102 6.667067 13.710860 6.112846 31 C 4.880958 4.781065 5.333736 12.494647 5.373826 32 H 2.099694 2.149602 6.274292 9.437141 1.081367 33 H 3.231972 2.148492 6.090120 12.139938 3.144864 34 H 3.182520 4.908110 1.902351 8.094360 4.277831 35 H 5.081584 6.101702 3.318345 10.928126 6.122462 36 H 6.804443 8.862818 3.348067 7.720368 8.114255 37 H 6.752577 8.984389 4.064768 5.637615 7.959274 38 H 7.925819 10.163872 5.828667 3.486415 8.952628 39 H 6.529171 8.519990 4.881246 3.491907 7.336523 40 H 5.057381 7.087984 2.508652 5.651563 6.104483 41 H 4.100110 4.290294 4.914603 10.616404 4.393600 42 H 7.039240 6.003036 8.269765 14.831893 6.964416 43 H 6.670857 5.986897 7.427305 14.625822 6.902121 44 H 3.257206 3.977300 4.061079 10.898562 4.124785 45 H 2.509433 4.196489 2.737835 9.140756 3.748455 46 H 5.573922 6.819372 2.963683 9.587284 6.547157 47 H 6.605473 7.829788 3.475022 10.541227 7.670730 48 H 6.033844 6.809997 4.161061 11.277628 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152571 4.730152 4.783378 3.914721 4.694303 18 C 6.595219 4.327883 4.230246 3.663204 4.348722 19 C 10.230343 8.882768 8.860129 8.893531 9.232957 20 C 7.284066 5.294501 5.230217 4.917838 5.467515 21 C 8.259712 6.318186 6.466218 6.131148 6.767434 22 C 9.124388 7.394784 7.527896 7.325642 7.875344 23 C 9.120619 7.595173 7.562613 7.517964 7.907179 24 C 8.244777 6.768530 6.539471 6.571777 6.834375 25 C 7.283706 5.577567 5.289791 5.211592 5.526850 26 C 3.187779 2.501881 1.520215 2.534914 3.003670 27 C 3.530554 3.554585 2.528351 3.632797 3.691469 28 C 4.168899 4.687579 3.803897 4.786315 4.704178 29 C 4.503642 5.044316 4.345678 5.136569 5.145630 30 C 4.233925 4.364590 3.844057 4.426537 4.674102 31 C 3.585343 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156850 6.582597 7.538696 33 H 1.080761 2.852962 3.508402 4.808384 5.814938 34 H 4.295602 2.645909 1.921543 2.493252 3.074589 35 H 4.885644 2.750797 2.170792 1.093454 2.159325 36 H 8.073342 5.684216 5.842369 4.953421 5.699922 37 H 8.504922 6.461470 6.755474 6.299473 7.055879 38 H 9.958023 8.250102 8.488252 8.260480 8.862087 39 H 8.496028 7.238734 6.887865 7.048132 7.168476 40 H 6.745946 5.109820 4.582087 4.582226 4.738105 41 H 3.809765 3.794614 2.720035 3.876127 3.841094 42 H 5.328228 6.089081 5.429933 6.190918 6.118174 43 H 4.911561 5.047596 4.693957 5.099722 5.387773 44 H 2.743725 1.090947 2.192590 2.822933 4.235047 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960958 4.205223 2.766985 2.164609 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093167 48 H 5.768577 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720224 10.217205 6.712439 27 C 4.871202 7.219546 6.525795 10.442680 7.322251 28 C 6.131966 8.520190 7.885139 11.776861 8.707323 29 C 6.577224 8.976023 8.528787 12.829394 9.503760 30 C 5.863392 8.196855 7.934523 12.654994 9.048683 31 C 4.511669 6.824614 6.573914 11.416459 7.715002 32 H 6.717558 7.858974 6.955258 8.688570 7.011045 33 H 5.681827 7.573857 7.147674 11.152994 7.986328 34 H 2.438422 4.158145 3.134369 7.031790 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748181 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118910 6.249190 9.674094 6.856981 42 H 7.645508 10.047784 9.609154 13.845687 10.576906 43 H 6.507027 8.756777 8.636387 13.551737 9.826343 44 H 3.372592 5.092167 4.961935 9.806324 6.069308 45 H 2.548819 3.861787 3.477728 8.049281 4.410260 46 H 2.756493 4.803652 4.175086 8.525118 5.056948 47 H 2.704897 4.535588 4.423418 9.433450 5.598571 48 H 3.435119 5.728403 5.400113 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961581 7.862376 6.660561 27 C 8.639129 9.535586 9.288873 8.078752 7.007697 28 C 10.025493 10.920462 10.649299 9.419004 8.374433 29 C 10.786258 11.782320 11.638442 10.462437 9.334677 30 C 10.268264 11.367147 11.386866 10.303468 9.083363 31 C 8.911378 10.036435 10.117919 9.085116 7.830570 32 H 7.761415 8.185160 7.909306 7.165218 6.686192 33 H 8.994882 9.944508 9.993474 9.095113 8.052688 34 H 5.046311 5.933755 5.780068 4.672033 3.486331 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940127 4.261125 5.278182 5.287464 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190145 8.970354 8.591797 7.330648 6.363154 42 H 11.865146 12.848922 12.675958 11.480417 10.375952 43 H 10.999972 12.151716 12.254729 11.216860 9.963316 44 H 7.014828 8.169437 8.490481 7.730036 6.501692 45 H 5.329022 6.429453 6.741463 6.042623 4.859325 46 H 6.421428 7.399884 7.262373 6.094701 4.867631 47 H 6.813357 7.961422 8.092910 7.109043 5.797974 48 H 7.821817 8.914314 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541924 5.454291 6.250321 7.045520 7.114160 33 H 3.003860 3.439695 3.809142 3.825684 3.427337 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272077 8.294959 9.591128 10.017104 9.193428 37 H 8.274161 9.081170 10.453928 11.100052 10.457229 38 H 9.982898 10.554105 11.939672 12.772530 12.313096 39 H 8.090888 8.121509 9.406846 10.543298 10.526775 40 H 5.850894 6.085939 7.431128 8.438515 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012281 45 H 3.452594 4.467016 5.684713 6.104645 5.407505 46 H 3.330280 3.687995 4.792466 5.498566 5.264551 47 H 4.011964 4.752239 5.686139 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413213 0.000000 33 H 2.985631 4.160224 0.000000 34 H 4.430154 4.904163 4.871774 0.000000 35 H 2.818475 7.099684 4.746421 3.496034 0.000000 36 H 7.823063 8.658692 8.503189 5.196761 5.216680 37 H 9.077260 8.223400 9.177911 5.574806 6.812901 38 H 10.968043 8.931105 10.784763 6.955773 8.937267 39 H 9.386366 7.220482 9.367271 4.969298 8.062794 40 H 7.080905 6.347662 7.469339 2.716935 5.603334 41 H 3.370826 5.078895 4.003747 3.170886 4.529640 42 H 3.392104 7.810195 4.588061 6.932725 6.068786 43 H 2.137154 7.923254 3.976926 6.554194 4.568836 44 H 2.783448 5.160957 2.709673 3.634153 2.581676 45 H 4.090474 4.596335 3.803751 2.544769 3.047870 46 H 4.263418 7.280270 6.127757 2.638600 3.063296 47 H 4.439473 8.510900 6.752209 3.891694 2.521595 48 H 3.086875 7.768241 5.615348 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743703 10.009855 7.271408 5.399496 42 H 11.085380 12.184611 13.843441 11.519458 9.460391 43 H 9.704461 11.105260 13.066678 11.492368 9.196633 44 H 5.979347 7.016376 8.971312 8.255885 6.075097 45 H 4.761623 5.419001 7.242095 6.629234 4.570238 46 H 5.819871 6.867586 8.431888 6.314235 3.971990 47 H 5.435433 7.015251 8.902933 7.514356 5.115263 48 H 6.733477 8.114481 9.912033 8.024168 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492466 0.000000 45 H 4.541885 7.159915 6.058752 1.774487 0.000000 46 H 3.526082 6.463854 6.099976 4.760914 4.392314 47 H 4.919927 6.935399 6.024055 4.927445 4.838894 48 H 3.562829 5.198341 4.597863 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695340601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151571221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000008 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003349 -0.000002123 2 9 -0.000000344 -0.000001512 -0.000001029 3 9 0.000002501 0.000003095 0.000001556 4 8 0.000000780 0.000000890 0.000000322 5 7 -0.000002167 0.000000713 0.000000672 6 7 -0.000002220 0.000001415 0.000002076 7 7 -0.000003073 0.000001937 0.000002224 8 7 0.000000757 -0.000001116 -0.000000694 9 7 -0.000000296 0.000001651 0.000001207 10 6 -0.000002886 0.000002600 0.000002277 11 6 -0.000002173 0.000001831 0.000001677 12 6 -0.000001479 -0.000000505 0.000000033 13 6 0.000000218 -0.000000156 -0.000000007 14 6 0.000000950 -0.000001303 -0.000001200 15 6 0.000002509 -0.000001060 -0.000001379 16 6 0.000000099 -0.000001579 -0.000001373 17 6 -0.000000553 -0.000002740 -0.000001913 18 6 -0.000000328 -0.000001637 -0.000001020 19 6 -0.000000149 0.000001071 0.000000907 20 6 -0.000000191 -0.000000904 -0.000000535 21 6 -0.000001033 -0.000001381 -0.000000740 22 6 -0.000001067 -0.000000719 -0.000000283 23 6 -0.000000263 0.000000428 0.000000367 24 6 0.000000657 0.000000890 0.000000497 25 6 0.000000636 0.000000262 -0.000000013 26 6 0.000000659 0.000000346 0.000000073 27 6 0.000001534 0.000001499 0.000000659 28 6 0.000001799 0.000001962 0.000000878 29 6 0.000001445 0.000001227 0.000000521 30 6 0.000000767 0.000000018 -0.000000152 31 6 0.000000191 -0.000000263 -0.000000402 32 1 -0.000003208 0.000003104 0.000003022 33 1 -0.000002238 0.000000899 0.000001271 34 1 0.000000465 0.000000524 0.000000229 35 1 0.000000455 -0.000001967 -0.000001522 36 1 -0.000000869 -0.000003498 -0.000002311 37 1 -0.000001627 -0.000002293 -0.000001216 38 1 -0.000001677 -0.000001121 -0.000000354 39 1 0.000001263 0.000001803 0.000000959 40 1 0.000001285 0.000000630 0.000000077 41 1 0.000001710 0.000002104 0.000001101 42 1 0.000001779 0.000001574 0.000000679 43 1 0.000000463 -0.000000581 -0.000000492 44 1 -0.000001902 -0.000000985 -0.000000259 45 1 -0.000001824 -0.000000773 0.000000060 46 1 0.000003002 -0.000000346 -0.000000949 47 1 0.000002978 -0.000001897 -0.000002068 48 1 0.000002919 -0.000000791 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003498 RMS 0.000001493 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 0.000000060 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= -1.00D-11 DEPred=-4.84D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.71025815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25601 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09006 A61 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24104 -0.00000 0.00000 0.00000 0.00000 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01234 0.00000 0.00000 0.00001 0.00001 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00001 0.00001 -3.04850 D13 0.09834 -0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00001 -0.00001 -1.57563 D15 2.56756 -0.00000 0.00000 -0.00001 -0.00001 2.56755 D16 0.51698 -0.00000 0.00000 -0.00001 -0.00001 0.51697 D17 1.45052 -0.00000 0.00000 -0.00001 -0.00001 1.45052 D18 -0.68949 -0.00000 0.00000 -0.00001 -0.00001 -0.68949 D19 -2.74006 0.00000 0.00000 -0.00001 -0.00001 -2.74007 D20 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00001 -0.00001 0.00848 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 0.01449 D29 -3.13913 -0.00000 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0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.328466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974802 6.693975 2 9 0 -2.038130 10.787582 2.824712 3 9 0 2.440948 9.512471 0.035170 4 8 0 1.047968 8.396774 4.481101 5 7 0 1.087941 11.138990 5.108309 6 7 0 2.083355 10.848644 5.971077 7 7 0 2.747604 12.428229 4.491601 8 7 0 -0.526356 7.362084 6.472248 9 7 0 3.815192 4.285604 11.925226 10 6 0 3.051652 11.648979 5.561532 11 6 0 1.503438 12.072352 4.231495 12 6 0 -0.148081 10.400037 5.135557 13 6 0 -0.088707 9.166192 4.191894 14 6 0 -1.387571 8.313192 4.362777 15 6 0 -1.368396 7.090115 3.438881 16 6 0 -1.515883 7.867164 5.790907 17 6 0 -2.201035 7.295020 8.054206 18 6 0 -0.886082 7.039124 7.760471 19 6 0 3.019299 4.756714 11.220316 20 6 0 0.115069 6.461039 8.663560 21 6 0 -0.087271 6.431131 10.051187 22 6 0 0.859989 5.870692 10.893296 23 6 0 2.038728 5.334184 10.354919 24 6 0 2.256661 5.367977 8.970766 25 6 0 1.300290 5.927583 8.137029 26 6 0 0.048404 9.649377 2.757046 27 6 0 1.189591 9.340267 2.017449 28 6 0 1.330599 9.824676 0.724676 29 6 0 0.366472 10.621251 0.122431 30 6 0 -0.777356 10.936645 0.850033 31 6 0 -0.915590 10.450050 2.140768 32 1 0 4.011453 11.675342 6.058966 33 1 0 0.873582 12.455468 3.441212 34 1 0 0.878916 7.970455 5.343520 35 1 0 -2.246653 8.942980 4.115818 36 1 0 -2.738712 7.101035 8.971626 37 1 0 -0.983902 6.867250 10.480751 38 1 0 0.701035 5.852579 11.966631 39 1 0 3.171245 4.953688 8.558862 40 1 0 1.460908 5.950221 7.064509 41 1 0 1.965242 8.729731 2.462912 42 1 0 0.512653 10.983703 -0.889365 43 1 0 -1.563615 11.555342 0.430265 44 1 0 -0.969567 11.061133 4.855775 45 1 0 -0.295175 10.072933 6.166294 46 1 0 -0.483384 6.483232 3.642202 47 1 0 -2.259506 6.476098 3.593538 48 1 0 -1.340538 7.402887 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629168 4.240706 4.790770 0.000000 5 N 5.404226 3.887238 5.496629 2.813314 0.000000 6 N 5.880665 5.185555 6.094934 3.050201 1.348895 7 N 7.594299 5.326677 5.334366 4.375101 2.190194 8 N 2.554237 5.227238 7.407093 2.741121 4.327968 9 N 9.347171 12.623647 13.060709 8.942832 10.043762 10 C 7.166385 5.842779 5.956366 3.969750 2.078860 11 C 6.565013 4.021489 5.004105 3.712092 1.346330 12 C 4.052349 3.010395 5.788333 2.423202 1.440328 13 C 4.016546 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901188 2.439844 3.830028 15 C 3.745352 3.807493 5.653685 2.938093 5.021351 16 C 1.737269 4.195223 7.175796 2.927355 4.236825 17 C 1.715935 6.290639 9.527331 4.953479 5.854211 18 C 2.542637 6.303957 8.767374 4.042033 5.266843 19 C 8.187102 11.508046 12.167958 7.909058 9.045453 20 C 3.981205 7.579405 9.442990 4.702162 5.955628 21 C 4.702656 8.660627 10.779942 6.014846 6.926551 22 C 6.077076 9.883165 11.561180 6.894394 7.827707 23 C 6.762002 10.152061 11.140784 6.697969 7.882048 24 C 6.290517 9.251558 9.851683 5.549021 7.041950 25 C 4.973159 7.936331 8.932672 4.418866 6.031335 26 C 5.250952 2.377754 3.626516 2.353828 2.971198 27 C 6.422945 3.628302 2.350528 2.641934 3.577590 28 C 7.600968 4.084810 1.343788 4.028587 4.582853 29 C 7.841916 3.621063 2.353818 4.940723 5.064341 30 C 6.917146 2.347579 3.612445 4.792433 4.653300 31 C 5.584531 1.357130 4.071725 3.680850 3.646241 32 H 7.950016 6.917078 6.590191 4.692644 3.120632 33 H 6.755081 3.411742 4.766444 4.193421 2.135012 34 H 4.103578 4.773862 5.744244 0.976777 3.184121 35 H 2.854103 2.261193 6.240962 3.359508 4.114245 36 H 2.453039 7.201805 10.606797 6.015205 6.773003 37 H 4.428906 8.665756 11.306500 6.516420 7.169619 38 H 6.780369 10.743927 12.600867 7.913687 8.667896 39 H 7.116238 9.698061 9.693769 5.743804 7.382712 40 H 4.909274 7.322514 7.941141 3.581918 5.557801 41 H 6.564034 4.515821 2.594784 2.241728 3.684062 42 H 8.880976 4.509914 2.595691 5.985037 6.027202 43 H 7.355698 2.558905 4.512865 5.762481 5.393347 44 H 4.124461 2.311249 6.104768 3.362980 2.074409 45 H 3.460563 3.835986 6.737296 2.730094 2.041768 46 H 4.225131 4.648973 5.544248 2.590450 5.127827 47 H 3.521556 4.385087 6.631426 3.926340 5.936539 48 H 4.645039 3.482841 4.929889 3.325333 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348827 0.000000 9 N 9.029100 11.077043 7.618972 0.000000 10 C 1.321310 1.358097 5.657651 9.762115 0.000000 11 C 2.204520 1.319944 5.597112 11.187991 2.084516 12 C 2.424593 3.593499 3.340508 9.959590 3.461156 13 C 3.273224 4.333056 2.940469 9.943088 4.231074 14 C 4.589388 5.835221 2.469041 10.024013 5.680774 15 C 5.696766 6.822399 3.159797 10.332131 6.695200 16 C 4.677201 6.377212 1.303263 8.881318 5.934401 17 C 5.943372 7.970635 2.304699 7.761208 7.263684 18 C 5.150916 7.275414 1.375945 6.857772 6.449174 19 C 8.095809 10.207917 6.473312 1.162879 8.917747 20 C 5.511324 7.742276 2.454619 5.390909 6.720179 21 C 6.393226 8.655097 3.724013 4.831617 7.565433 22 C 7.106678 9.356607 4.867429 3.508648 8.162089 23 C 7.044809 9.230735 5.076137 2.592529 7.992447 24 C 6.250270 8.375625 4.238423 3.511323 7.190679 25 C 5.433358 7.592250 2.857608 4.834383 6.514202 26 C 3.988641 4.244570 4.400544 11.270061 4.569797 27 C 4.324950 4.252569 5.167486 11.428361 4.621466 28 C 5.398136 4.793340 6.522823 12.739970 5.448420 29 C 6.099677 5.293827 7.193017 13.832573 6.152254 30 C 5.866559 5.283104 6.667068 13.710863 6.112851 31 C 4.880964 4.781066 5.333738 12.494651 5.373831 32 H 2.099694 2.149602 6.274290 9.437147 1.081367 33 H 3.231973 2.148492 6.090120 12.139944 3.144863 34 H 3.182526 4.908106 1.902349 8.094362 4.277832 35 H 5.081585 6.101702 3.318345 10.928127 6.122462 36 H 6.804425 8.862803 3.348067 7.720366 8.114237 37 H 6.752535 8.984350 4.064764 5.637616 7.959230 38 H 7.925790 10.163842 5.828665 3.486416 8.952594 39 H 6.529215 8.520027 4.881248 3.491906 7.336567 40 H 5.057429 7.088021 2.508655 5.651563 6.104527 41 H 4.100118 4.290286 4.914601 10.616401 4.393602 42 H 7.039247 6.003037 8.269765 14.831892 6.964422 43 H 6.670863 5.986901 7.427306 14.625826 6.902127 44 H 3.257205 3.977302 4.061083 10.898571 4.124785 45 H 2.509431 4.196489 2.737838 9.140765 3.748454 46 H 5.573924 6.819366 2.963677 9.587273 6.547155 47 H 6.605474 7.829785 3.475018 10.541216 7.670729 48 H 6.033848 6.809994 4.161057 11.277620 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518230 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952256 2.506222 1.501652 2.481448 17 C 7.152562 4.730144 4.783374 3.914721 4.694306 18 C 6.595215 4.327881 4.230245 3.663204 4.348721 19 C 10.230347 8.882775 8.860131 8.893530 9.232950 20 C 7.284064 5.294502 5.230217 4.917837 5.467511 21 C 8.259694 6.318175 6.466211 6.131145 6.767432 22 C 9.124374 7.394777 7.527890 7.325640 7.875341 23 C 9.120622 7.595179 7.562615 7.517963 7.907172 24 C 8.244796 6.768547 6.539480 6.571778 6.834365 25 C 7.283725 5.577585 5.289801 5.211593 5.526841 26 C 3.187778 2.501882 1.520215 2.534914 3.003671 27 C 3.530551 3.554585 2.528351 3.632797 3.691469 28 C 4.168897 4.687580 3.803897 4.786316 4.704179 29 C 4.503642 5.044317 4.345678 5.136569 5.145632 30 C 4.233928 4.364591 3.844057 4.426539 4.674104 31 C 3.585345 3.091979 2.557175 3.118694 3.630329 32 H 3.128483 4.447562 5.156850 6.582596 7.538695 33 H 1.080761 2.852963 3.508398 4.808383 5.814936 34 H 4.295600 2.645910 1.921543 2.493249 3.074583 35 H 4.885645 2.750797 2.170792 1.093455 2.159325 36 H 8.073330 5.684207 5.842365 4.953422 5.699926 37 H 8.504889 6.461446 6.755459 6.299468 7.055880 38 H 9.957999 8.250087 8.488242 8.260477 8.862086 39 H 8.496062 7.238761 6.887880 7.048135 7.168464 40 H 6.745981 5.109850 4.582107 4.582229 4.738091 41 H 3.809759 3.794614 2.720035 3.876126 3.841094 42 H 5.328228 6.089082 5.429933 6.190919 6.118176 43 H 4.911564 5.047597 4.693958 5.099724 5.387776 44 H 2.743728 1.090947 2.192590 2.822934 4.235049 45 H 3.313024 1.091353 2.182444 2.746396 4.181840 46 H 5.960955 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234728 2.813640 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411236 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217948 5.720223 10.217206 6.712439 27 C 4.871201 7.219544 6.525793 10.442679 7.322249 28 C 6.131966 8.520188 7.885137 11.776859 8.707321 29 C 6.577224 8.976022 8.528786 12.829394 9.503759 30 C 5.863393 8.196854 7.934523 12.654996 9.048683 31 C 4.511670 6.824612 6.573914 11.416462 7.715003 32 H 6.717553 7.858957 6.955249 8.688574 7.011039 33 H 5.681826 7.573850 7.147671 11.152998 7.986327 34 H 2.438419 4.158140 3.134366 7.031792 3.726186 35 H 2.120691 4.269515 4.331203 9.784118 5.693831 36 H 3.492740 1.080919 2.214264 6.611137 2.940844 37 H 4.824673 2.748184 2.727459 4.585514 2.162159 38 H 6.863880 5.080326 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024650 2.679260 4.596060 2.151553 41 H 4.892628 7.118907 6.249187 9.674091 6.856977 42 H 7.645509 10.047783 9.609153 13.845687 10.576905 43 H 6.507028 8.756776 8.636388 13.551740 9.826344 44 H 3.372592 5.092160 4.961934 9.806332 6.069310 45 H 2.548816 3.861777 3.477725 8.049289 4.410262 46 H 2.756492 4.803655 4.175083 8.525108 5.056942 47 H 2.704897 4.535594 4.423417 9.433441 5.598567 48 H 3.435119 5.728406 5.400111 10.195717 6.506958 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973707 9.007535 8.961581 7.862384 6.660569 27 C 8.639120 9.535578 9.288871 8.078758 7.007704 28 C 10.025483 10.920453 10.649298 9.419010 8.374439 29 C 10.786250 11.782313 11.638442 10.462444 9.334684 30 C 10.268258 11.367142 11.386868 10.303476 9.083371 31 C 8.911372 10.036431 10.117922 9.085125 7.830580 32 H 7.761386 8.185135 7.909307 7.165244 6.686216 33 H 8.994868 9.944496 9.993477 9.095130 8.052705 34 H 5.046302 5.933749 5.780069 4.672042 3.486341 35 H 6.797126 8.063770 8.385361 7.525357 6.151712 36 H 2.940130 4.261127 5.278181 5.287460 4.288015 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397083 2.146169 1.084716 41 H 8.190134 8.970344 8.591793 7.330653 6.363160 42 H 11.865138 12.848915 12.675957 11.480423 10.375958 43 H 10.999967 12.151712 12.254731 11.216868 9.963325 44 H 7.014819 8.169432 8.490487 7.730053 6.501709 45 H 5.329010 6.429446 6.741470 6.042643 4.859345 46 H 6.421425 7.399879 7.262363 6.094688 4.867618 47 H 6.813359 7.961421 8.092901 7.109027 5.797959 48 H 7.821815 8.914310 8.894370 7.769372 6.492908 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396482 2.382984 2.727961 2.397223 1.386319 32 H 5.541928 5.454296 6.250327 7.045526 7.114166 33 H 3.003855 3.439686 3.809134 3.825679 3.427336 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272074 8.294956 9.591125 10.017102 9.193427 37 H 8.274147 9.081154 10.453912 11.100037 10.457216 38 H 9.982888 10.554092 11.939659 12.772519 12.313087 39 H 8.090902 8.121521 9.406858 10.543311 10.526789 40 H 5.850911 6.085954 7.431142 8.438529 8.276109 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887286 4.937918 4.012283 45 H 3.452595 4.467017 5.684714 6.104646 5.407507 46 H 3.330281 3.687996 4.792467 5.498568 5.264553 47 H 4.011965 4.752240 5.686141 6.010544 5.442432 48 H 2.666320 3.208605 3.972332 4.292075 3.896376 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985631 4.160224 0.000000 34 H 4.430154 4.904165 4.871770 0.000000 35 H 2.818476 7.099684 4.746423 3.496032 0.000000 36 H 7.823061 8.658672 8.503181 5.196756 5.216680 37 H 9.077248 8.223351 9.177883 5.574791 6.812897 38 H 10.968035 8.931066 10.784743 6.955763 8.937265 39 H 9.386381 7.220531 9.367300 4.969314 8.062798 40 H 7.080920 6.347709 7.469369 2.716959 5.603338 41 H 3.370826 5.078898 4.003737 3.170885 4.529639 42 H 3.392104 7.810203 4.588056 6.932724 6.068787 43 H 2.137154 7.923261 3.976928 6.554193 4.568837 44 H 2.783450 5.160957 2.709678 3.634154 2.581677 45 H 4.090475 4.596333 3.803753 2.544771 3.047870 46 H 4.263420 7.280268 6.127753 2.638594 3.063297 47 H 4.439475 8.510899 6.752207 3.891688 2.521596 48 H 3.086877 7.768242 5.615346 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326257 0.000000 38 H 4.728695 2.465038 0.000000 39 H 6.301512 4.961918 4.303815 0.000000 40 H 4.753764 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743686 10.009840 7.271421 5.399512 42 H 11.085379 12.184597 13.843429 11.519470 9.460404 43 H 9.704460 11.105248 13.066671 11.492381 9.196647 44 H 5.979338 7.016354 8.971300 8.255911 6.075125 45 H 4.761611 5.418975 7.242081 6.629262 4.570271 46 H 5.819874 6.867586 8.431885 6.314219 3.971972 47 H 5.435440 7.015259 8.902936 7.514335 5.115239 48 H 6.733481 8.114481 9.912031 8.024157 5.638467 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933768 4.492468 0.000000 45 H 4.541884 7.159916 6.058754 1.774487 0.000000 46 H 3.526082 6.463855 6.099978 4.760915 4.392312 47 H 4.919926 6.935401 6.024058 4.927446 4.838893 48 H 3.562829 5.198343 4.597865 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694930085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151160694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000007 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000282 -0.000003125 -0.000002298 2 9 -0.000000386 -0.000001549 -0.000000888 3 9 0.000002516 0.000003084 0.000001522 4 8 0.000000684 0.000000804 0.000000541 5 7 -0.000002196 0.000000761 0.000001459 6 7 -0.000002533 0.000001504 0.000001138 7 7 -0.000002648 0.000002802 0.000002633 8 7 -0.000000001 -0.000000839 -0.000001003 9 7 -0.000000238 0.000001659 0.000001248 10 6 -0.000002749 0.000002208 0.000002462 11 6 -0.000002561 0.000000768 0.000001356 12 6 -0.000001445 -0.000000197 0.000000193 13 6 0.000000168 -0.000000031 -0.000000244 14 6 0.000000808 -0.000001230 -0.000001041 15 6 0.000002566 -0.000001091 -0.000001397 16 6 0.000000661 -0.000001877 -0.000001215 17 6 -0.000000495 -0.000002945 -0.000001853 18 6 0.000000105 -0.000001562 -0.000001116 19 6 -0.000000296 0.000001081 0.000000815 20 6 -0.000000118 -0.000000922 -0.000000684 21 6 -0.000000981 -0.000001431 -0.000000743 22 6 -0.000001055 -0.000000752 -0.000000217 23 6 -0.000000191 0.000000430 0.000000317 24 6 0.000000563 0.000000973 0.000000414 25 6 0.000000640 0.000000258 0.000000054 26 6 0.000000697 0.000000359 0.000000069 27 6 0.000001288 0.000001572 0.000000802 28 6 0.000001820 0.000001937 0.000000944 29 6 0.000001501 0.000001215 0.000000456 30 6 0.000000713 0.000000067 -0.000000170 31 6 0.000000573 -0.000000513 -0.000000262 32 1 -0.000003148 0.000003170 0.000003000 33 1 -0.000002268 0.000000969 0.000001147 34 1 0.000000709 0.000000478 0.000000214 35 1 0.000000476 -0.000002039 -0.000001513 36 1 -0.000001004 -0.000003553 -0.000002135 37 1 -0.000001712 -0.000002303 -0.000001163 38 1 -0.000001699 -0.000001142 -0.000000370 39 1 0.000001222 0.000001860 0.000000992 40 1 0.000001292 0.000000655 0.000000204 41 1 0.000001660 0.000002148 0.000001027 42 1 0.000001780 0.000001588 0.000000638 43 1 0.000000417 -0.000000540 -0.000000527 44 1 -0.000001860 -0.000001068 -0.000000244 45 1 -0.000001808 -0.000000652 -0.000000194 46 1 0.000002889 -0.000000287 -0.000000993 47 1 0.000003012 -0.000001882 -0.000002096 48 1 0.000002917 -0.000000821 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000070 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= 3.23D-11 DEPred=-8.33D-12 R=-3.88D+00 Trust test=-3.88D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.08719912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25601 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.016336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974795 6.693972 2 9 0 -2.038125 10.787587 2.824719 3 9 0 2.440940 9.512463 0.035164 4 8 0 1.047966 8.396767 4.481098 5 7 0 1.087950 11.138984 5.108307 6 7 0 2.083368 10.848630 5.971067 7 7 0 2.747612 12.428225 4.491601 8 7 0 -0.526358 7.362087 6.472249 9 7 0 3.815196 4.285622 11.925232 10 6 0 3.051664 11.648966 5.561524 11 6 0 1.503446 12.072348 4.231496 12 6 0 -0.148075 10.400035 5.135557 13 6 0 -0.088707 9.166190 4.191894 14 6 0 -1.387574 8.313195 4.362779 15 6 0 -1.368406 7.090120 3.438880 16 6 0 -1.515885 7.867164 5.790907 17 6 0 -2.201040 7.295010 8.054203 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019301 4.756727 11.220321 20 6 0 0.115067 6.461040 8.663560 21 6 0 -0.087285 6.431108 10.051186 22 6 0 0.859975 5.870673 10.893296 23 6 0 2.038729 5.334193 10.354922 24 6 0 2.256674 5.368010 8.970772 25 6 0 1.300302 5.927611 8.137034 26 6 0 0.048404 9.649375 2.757047 27 6 0 1.189587 9.340262 2.017446 28 6 0 1.330594 9.824672 0.724673 29 6 0 0.366468 10.621251 0.122431 30 6 0 -0.777357 10.936648 0.850036 31 6 0 -0.915589 10.450052 2.140772 32 1 0 4.011467 11.675325 6.058955 33 1 0 0.873587 12.455470 3.441217 34 1 0 0.878918 7.970452 5.343520 35 1 0 -2.246653 8.942987 4.115822 36 1 0 -2.738718 7.101021 8.971621 37 1 0 -0.983929 6.867205 10.480748 38 1 0 0.701012 5.852541 11.966629 39 1 0 3.171269 4.953741 8.558871 40 1 0 1.460930 5.950266 7.064516 41 1 0 1.965238 8.729723 2.462906 42 1 0 0.512648 10.983703 -0.889365 43 1 0 -1.563615 11.555348 0.430271 44 1 0 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6.290639 9.527333 4.953482 5.854220 18 C 2.542637 6.303954 8.767376 4.042034 5.266846 19 C 8.187103 11.508039 12.167960 7.909056 9.045443 20 C 3.981205 7.579400 9.442992 4.702162 5.955626 21 C 4.702655 8.660629 10.779952 6.014855 6.926567 22 C 6.077075 9.883165 11.561189 6.894401 7.827718 23 C 6.762003 10.152054 11.140786 6.697968 7.882040 24 C 6.290518 9.251545 9.851676 5.549010 7.041924 25 C 4.973161 7.936318 8.932666 4.418854 6.031309 26 C 5.250954 2.377753 3.626516 2.353828 2.971197 27 C 6.422947 3.628301 2.350528 2.641935 3.577590 28 C 7.600969 4.084809 1.343788 4.028588 4.582852 29 C 7.841916 3.621063 2.353818 4.940723 5.064340 30 C 6.917146 2.347579 3.612445 4.792433 4.653297 31 C 5.584532 1.357130 4.071725 3.680850 3.646239 32 H 7.950029 6.917075 6.590189 4.692644 3.120632 33 H 6.755089 3.411741 4.766454 4.193427 2.135012 34 H 4.103583 4.773861 5.744245 0.976776 3.184119 35 H 2.854103 2.261190 6.240962 3.359509 4.114245 36 H 2.453039 7.201805 10.606799 6.015208 6.773015 37 H 4.428905 8.665766 11.306518 6.516437 7.169652 38 H 6.780368 10.743931 12.600882 7.913698 8.667916 39 H 7.116239 9.698043 9.693756 5.743785 7.382671 40 H 4.909277 7.322496 7.941125 3.581893 5.557757 41 H 6.564036 4.515820 2.594784 2.241729 3.684063 42 H 8.880976 4.509914 2.595691 5.985038 6.027200 43 H 7.355697 2.558906 4.512865 5.762481 5.393345 44 H 4.124473 2.311245 6.104766 3.362981 2.074409 45 H 3.460575 3.835981 6.737296 2.730095 2.041768 46 H 4.225126 4.648970 5.544247 2.590451 5.127828 47 H 3.521547 4.385084 6.631424 3.926341 5.936539 48 H 4.645033 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383815 6.348828 0.000000 9 N 9.029085 11.077030 7.618973 0.000000 10 C 1.321310 1.358097 5.657650 9.762100 0.000000 11 C 2.204519 1.319944 5.597111 11.187979 2.084516 12 C 2.424593 3.593499 3.340505 9.959581 3.461156 13 C 3.273220 4.333059 2.940467 9.943084 4.231075 14 C 4.589386 5.835224 2.469041 10.024014 5.680774 15 C 5.696763 6.822404 3.159801 10.332140 6.695201 16 C 4.677202 6.377216 1.303263 8.881318 5.934404 17 C 5.943385 7.970646 2.304699 7.761209 7.263696 18 C 5.150920 7.275418 1.375945 6.857772 6.449179 19 C 8.095796 10.207908 6.473313 1.162879 8.917735 20 C 5.511322 7.742276 2.454619 5.390909 6.720179 21 C 6.393247 8.655117 3.724016 4.831617 7.565455 22 C 7.106693 9.356621 4.867431 3.508648 8.162105 23 C 7.044799 9.230728 5.076137 2.592529 7.992438 24 C 6.250237 8.375598 4.238422 3.511323 7.190646 25 C 5.433326 7.592225 2.857607 4.834383 6.514171 26 C 3.988636 4.244574 4.400542 11.270057 4.569795 27 C 4.324943 4.252576 5.167486 11.428360 4.621464 28 C 5.398130 4.793347 6.522823 12.739970 5.448418 29 C 6.099671 5.293831 7.193016 13.832571 6.152252 30 C 5.866554 5.283106 6.667066 13.710859 6.112848 31 C 4.880959 4.781067 5.333735 12.494646 5.373828 32 H 2.099694 2.149602 6.274288 9.437131 1.081367 33 H 3.231972 2.148492 6.090120 12.139934 3.144864 34 H 3.182518 4.908108 1.902351 8.094358 4.277828 35 H 5.081584 6.101704 3.318344 10.928126 6.122462 36 H 6.804441 8.862817 3.348067 7.720368 8.114253 37 H 6.752576 8.984388 4.064768 5.637615 7.959272 38 H 7.925817 10.163869 5.828668 3.486416 8.952624 39 H 6.529163 8.519981 4.881246 3.491907 7.336513 40 H 5.057374 7.087976 2.508652 5.651563 6.104474 41 H 4.100112 4.290295 4.914602 10.616402 4.393602 42 H 7.039242 6.003041 8.269764 14.831891 6.964419 43 H 6.670858 5.986901 7.427304 14.625821 6.902124 44 H 3.257206 3.977300 4.061080 10.898562 4.124785 45 H 2.509433 4.196488 2.737835 9.140756 3.748455 46 H 5.573921 6.819372 2.963683 9.587285 6.547157 47 H 6.605472 7.829789 3.475023 10.541228 7.670730 48 H 6.033844 6.809998 4.161061 11.277629 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152571 4.730153 4.783378 3.914721 4.694302 18 C 6.595218 4.327883 4.230245 3.663204 4.348722 19 C 10.230338 8.882767 8.860127 8.893531 9.232958 20 C 7.284063 5.294500 5.230216 4.917838 5.467515 21 C 8.259710 6.318187 6.466218 6.131148 6.767434 22 C 9.124386 7.394785 7.527896 7.325642 7.875344 23 C 9.120615 7.595172 7.562612 7.517964 7.907180 24 C 8.244771 6.768528 6.539469 6.571777 6.834376 25 C 7.283701 5.577566 5.289789 5.211592 5.526851 26 C 3.187781 2.501880 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632797 3.691468 28 C 4.168900 4.687579 3.803897 4.786315 4.704178 29 C 4.503644 5.044316 4.345677 5.136568 5.145629 30 C 4.233928 4.364589 3.844057 4.426537 4.674101 31 C 3.585345 3.091976 2.557174 3.118693 3.630326 32 H 3.128483 4.447563 5.156850 6.582597 7.538696 33 H 1.080761 2.852962 3.508403 4.808385 5.814939 34 H 4.295601 2.645910 1.921543 2.493253 3.074590 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073342 5.684217 5.842369 4.953421 5.699921 37 H 8.504923 6.461471 6.755475 6.299473 7.055879 38 H 9.958021 8.250102 8.488252 8.260480 8.862087 39 H 8.496021 7.238732 6.887863 7.048132 7.168477 40 H 6.745940 5.109817 4.582085 4.582226 4.738106 41 H 3.809765 3.794614 2.720035 3.876127 3.841094 42 H 5.328230 6.089080 5.429933 6.190918 6.118173 43 H 4.911563 5.047595 4.693957 5.099722 5.387772 44 H 2.743725 1.090947 2.192590 2.822934 4.235047 45 H 3.313023 1.091353 2.182444 2.746396 4.181841 46 H 5.960958 4.205223 2.766985 2.164609 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093166 48 H 5.768578 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217203 6.712438 27 C 4.871201 7.219546 6.525794 10.442679 7.322250 28 C 6.131966 8.520190 7.885138 11.776859 8.707322 29 C 6.577223 8.976023 8.528786 12.829393 9.503759 30 C 5.863391 8.196854 7.934522 12.654992 9.048682 31 C 4.511669 6.824613 6.573913 11.416458 7.715001 32 H 6.717556 7.858971 6.955254 8.688561 7.011039 33 H 5.681828 7.573858 7.147673 11.152990 7.986326 34 H 2.438423 4.158145 3.134369 7.031789 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673056 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118910 6.249190 9.674092 6.856980 42 H 7.645508 10.047784 9.609153 13.845686 10.576905 43 H 6.507027 8.756776 8.636387 13.551735 9.826342 44 H 3.372594 5.092169 4.961936 9.806324 6.069308 45 H 2.548818 3.861787 3.477728 8.049281 4.410260 46 H 2.756493 4.803652 4.175086 8.525119 5.056949 47 H 2.704897 4.535588 4.423419 9.433452 5.598572 48 H 3.435119 5.728403 5.400113 10.195725 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973714 9.007540 8.961579 7.862374 6.660559 27 C 8.639129 9.535585 9.288871 8.078749 7.007695 28 C 10.025492 10.920461 10.649298 9.419002 8.374431 29 C 10.786258 11.782320 11.638441 10.462435 9.334675 30 C 10.268264 11.367146 11.386865 10.303466 9.083361 31 C 8.911377 10.036434 10.117918 9.085114 7.830568 32 H 7.761410 8.185153 7.909297 7.165208 6.686183 33 H 8.994882 9.944506 9.993471 9.095108 8.052684 34 H 5.046310 5.933754 5.780067 4.672031 3.486328 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190145 8.970353 8.591795 7.330646 6.363152 42 H 11.865146 12.848922 12.675956 11.480415 10.375950 43 H 10.999972 12.151716 12.254727 11.216858 9.963314 44 H 7.014830 8.169439 8.490481 7.730035 6.501691 45 H 5.329023 6.429454 6.741464 6.042623 4.859324 46 H 6.421428 7.399884 7.262373 6.094703 4.867632 47 H 6.813357 7.961423 8.092911 7.109044 5.797976 48 H 7.821818 8.914314 8.894377 7.769382 6.492917 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541926 5.454293 6.250325 7.045524 7.114163 33 H 3.003862 3.439695 3.809142 3.825686 3.427340 34 H 3.193490 3.610493 4.997588 5.877849 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272077 8.294958 9.591127 10.017104 9.193428 37 H 8.274161 9.081170 10.453928 11.100052 10.457229 38 H 9.982898 10.554105 11.939671 12.772530 12.313096 39 H 8.090885 8.121506 9.406843 10.543295 10.526773 40 H 5.850892 6.085936 7.431125 8.438512 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887283 4.937915 4.012279 45 H 3.452594 4.467016 5.684713 6.104645 5.407504 46 H 3.330280 3.687995 4.792465 5.498565 5.264550 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985634 4.160225 0.000000 34 H 4.430154 4.904161 4.871773 0.000000 35 H 2.818475 7.099684 4.746423 3.496035 0.000000 36 H 7.823063 8.658689 8.503190 5.196761 5.216680 37 H 9.077261 8.223397 9.177912 5.574806 6.812901 38 H 10.968043 8.931099 10.784762 6.955772 8.937267 39 H 9.386364 7.220471 9.367265 4.969295 8.062793 40 H 7.080902 6.347653 7.469334 2.716932 5.603334 41 H 3.370825 5.078897 4.003747 3.170886 4.529640 42 H 3.392104 7.810200 4.588062 6.932725 6.068786 43 H 2.137154 7.923258 3.976929 6.554194 4.568835 44 H 2.783447 5.160958 2.709673 3.634154 2.581676 45 H 4.090472 4.596335 3.803750 2.544770 3.047869 46 H 4.263417 7.280270 6.127758 2.638601 3.063296 47 H 4.439473 8.510899 6.752210 3.891695 2.521595 48 H 3.086874 7.768242 5.615349 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194098 8.743703 10.009854 7.271405 5.399493 42 H 11.085380 12.184611 13.843441 11.519455 9.460388 43 H 9.704460 11.105260 13.066678 11.492365 9.196631 44 H 5.979349 7.016379 8.971314 8.255883 6.075095 45 H 4.761623 5.419003 7.242096 6.629233 4.570236 46 H 5.819870 6.867585 8.431888 6.314237 3.971992 47 H 5.435433 7.015251 8.902933 7.514358 5.115265 48 H 6.733477 8.114481 9.912033 8.024169 5.638479 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933764 4.492464 0.000000 45 H 4.541886 7.159915 6.058751 1.774487 0.000000 46 H 3.526082 6.463853 6.099975 4.760914 4.392314 47 H 4.919927 6.935398 6.024054 4.927445 4.838894 48 H 3.562829 5.198340 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696393522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152624145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2254 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000338 -0.000003326 -0.000002210 2 9 -0.000000390 -0.000001473 -0.000001058 3 9 0.000002535 0.000003090 0.000001532 4 8 0.000000659 0.000000891 0.000000382 5 7 -0.000001800 0.000000675 0.000000823 6 7 -0.000002445 0.000001457 0.000001855 7 7 -0.000002831 0.000002112 0.000002026 8 7 0.000000522 -0.000001035 -0.000000657 9 7 -0.000000289 0.000001625 0.000001218 10 6 -0.000003019 0.000002443 0.000002500 11 6 -0.000002563 0.000001681 0.000001765 12 6 -0.000001458 -0.000000473 0.000000105 13 6 0.000000259 -0.000000085 -0.000000058 14 6 0.000000920 -0.000001356 -0.000001109 15 6 0.000002546 -0.000001049 -0.000001372 16 6 0.000000361 -0.000001653 -0.000001303 17 6 -0.000000507 -0.000002753 -0.000001801 18 6 -0.000000185 -0.000001669 -0.000001200 19 6 -0.000000251 0.000001169 0.000000810 20 6 -0.000000207 -0.000000913 -0.000000577 21 6 -0.000001009 -0.000001393 -0.000000721 22 6 -0.000000971 -0.000000774 -0.000000291 23 6 -0.000000251 0.000000408 0.000000377 24 6 0.000000636 0.000000896 0.000000567 25 6 0.000000636 0.000000265 0.000000022 26 6 0.000000726 0.000000315 0.000000086 27 6 0.000001465 0.000001522 0.000000682 28 6 0.000001762 0.000001953 0.000000907 29 6 0.000001456 0.000001230 0.000000504 30 6 0.000000717 0.000000035 -0.000000129 31 6 0.000000306 -0.000000319 -0.000000435 32 1 -0.000003172 0.000003129 0.000002999 33 1 -0.000002195 0.000000936 0.000001259 34 1 0.000000446 0.000000582 0.000000142 35 1 0.000000486 -0.000001984 -0.000001527 36 1 -0.000000902 -0.000003505 -0.000002281 37 1 -0.000001647 -0.000002293 -0.000001216 38 1 -0.000001687 -0.000001129 -0.000000390 39 1 0.000001242 0.000001825 0.000000975 40 1 0.000001282 0.000000640 0.000000097 41 1 0.000001714 0.000002108 0.000001080 42 1 0.000001778 0.000001577 0.000000678 43 1 0.000000466 -0.000000577 -0.000000499 44 1 -0.000001842 -0.000001021 -0.000000217 45 1 -0.000001819 -0.000000740 -0.000000000 46 1 0.000002971 -0.000000337 -0.000000963 47 1 0.000002974 -0.000001905 -0.000002076 48 1 0.000002912 -0.000000806 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000051 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.77D-11 DEPred=-1.02D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.82866115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 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0.00000 -3.10098 D102 0.03018 -0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.795693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974796 6.693973 2 9 0 -2.038128 10.787586 2.824715 3 9 0 2.440943 9.512466 0.035166 4 8 0 1.047967 8.396771 4.481100 5 7 0 1.087946 11.138987 5.108308 6 7 0 2.083361 10.848637 5.971073 7 7 0 2.747611 12.428224 4.491600 8 7 0 -0.526356 7.362086 6.472249 9 7 0 3.815193 4.285613 11.925230 10 6 0 3.051659 11.648971 5.561528 11 6 0 1.503443 12.072350 4.231496 12 6 0 -0.148078 10.400037 5.135557 13 6 0 -0.088707 9.166192 4.191894 14 6 0 -1.387572 8.313194 4.362778 15 6 0 -1.368401 7.090118 3.438881 16 6 0 -1.515883 7.867165 5.790907 17 6 0 -2.201037 7.295013 8.054204 18 6 0 -0.886083 7.039122 7.760471 19 6 0 3.019299 4.756721 11.220320 20 6 0 0.115068 6.461040 8.663560 21 6 0 -0.087279 6.431118 10.051186 22 6 0 0.859981 5.870681 10.893296 23 6 0 2.038729 5.334189 10.354921 24 6 0 2.256669 5.367996 8.970770 25 6 0 1.300298 5.927599 8.137032 26 6 0 0.048404 9.649377 2.757046 27 6 0 1.189588 9.340264 2.017447 28 6 0 1.330595 9.824674 0.724673 29 6 0 0.366469 10.621251 0.122430 30 6 0 -0.777357 10.936646 0.850034 31 6 0 -0.915590 10.450052 2.140770 32 1 0 4.011461 11.675330 6.058960 33 1 0 0.873586 12.455470 3.441216 34 1 0 0.878916 7.970455 5.343520 35 1 0 -2.246653 8.942984 4.115820 36 1 0 -2.738715 7.101025 8.971622 37 1 0 -0.983917 6.867224 10.480749 38 1 0 0.701022 5.852558 11.966630 39 1 0 3.171259 4.953718 8.558868 40 1 0 1.460922 5.950246 7.064514 41 1 0 1.965240 8.729727 2.462907 42 1 0 0.512649 10.983703 -0.889366 43 1 0 -1.563615 11.555345 0.430268 44 1 0 -0.969561 11.061135 4.855775 45 1 0 -0.295171 10.072933 6.166293 46 1 0 -0.483390 6.483233 3.642200 47 1 0 -2.259512 6.476103 3.593539 48 1 0 -1.340544 7.402891 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629169 4.240705 4.790771 0.000000 5 N 5.404233 3.887238 5.496630 2.813314 0.000000 6 N 5.880672 5.185554 6.094934 3.050198 1.348895 7 N 7.594306 5.326677 5.334369 4.375102 2.190194 8 N 2.554237 5.227236 7.407094 2.741120 4.327966 9 N 9.347171 12.623644 13.060712 8.942832 10.043756 10 C 7.166392 5.842778 5.956367 3.969749 2.078860 11 C 6.565019 4.021489 5.004109 3.712094 1.346330 12 C 4.052356 3.010394 5.788333 2.423202 1.440328 13 C 4.016548 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901188 2.439843 3.830028 15 C 3.745348 3.807492 5.653684 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927355 4.236826 17 C 1.715935 6.290641 9.527332 4.953481 5.854217 18 C 2.542637 6.303956 8.767376 4.042034 5.266845 19 C 8.187103 11.508044 12.167961 7.909058 9.045448 20 C 3.981205 7.579404 9.442992 4.702162 5.955627 21 C 4.702655 8.660630 10.779948 6.014852 6.926560 22 C 6.077075 9.883166 11.561187 6.894399 7.827713 23 C 6.762002 10.152058 11.140787 6.697970 7.882044 24 C 6.290518 9.251552 9.851681 5.549016 7.041936 25 C 4.973160 7.936326 8.932670 4.418860 6.031321 26 C 5.250954 2.377754 3.626516 2.353828 2.971199 27 C 6.422947 3.628301 2.350528 2.641935 3.577591 28 C 7.600969 4.084809 1.343788 4.028588 4.582854 29 C 7.841916 3.621063 2.353818 4.940724 5.064342 30 C 6.917147 2.347579 3.612445 4.792433 4.653300 31 C 5.584532 1.357130 4.071725 3.680850 3.646241 32 H 7.950023 6.917077 6.590191 4.692643 3.120632 33 H 6.755088 3.411742 4.766451 4.193424 2.135012 34 H 4.103579 4.773861 5.744245 0.976776 3.184119 35 H 2.854103 2.261192 6.240962 3.359508 4.114245 36 H 2.453039 7.201807 10.606798 6.015207 6.773011 37 H 4.428905 8.665763 11.306511 6.516430 7.169637 38 H 6.780368 10.743930 12.600877 7.913694 8.667908 39 H 7.116239 9.698053 9.693764 5.743795 7.382690 40 H 4.909276 7.322506 7.941133 3.581905 5.557777 41 H 6.564035 4.515821 2.594784 2.241729 3.684063 42 H 8.880977 4.509914 2.595691 5.985038 6.027203 43 H 7.355698 2.558905 4.512865 5.762481 5.393347 44 H 4.124470 2.311248 6.104768 3.362980 2.074409 45 H 3.460571 3.835983 6.737297 2.730094 2.041768 46 H 4.225127 4.648972 5.544247 2.590450 5.127827 47 H 3.521549 4.385087 6.631425 3.926340 5.936539 48 H 4.645034 3.482840 4.929889 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383816 6.348825 0.000000 9 N 9.029092 11.077035 7.618972 0.000000 10 C 1.321310 1.358097 5.657648 9.762106 0.000000 11 C 2.204520 1.319944 5.597110 11.187985 2.084516 12 C 2.424593 3.593499 3.340506 9.959586 3.461156 13 C 3.273222 4.333056 2.940469 9.943087 4.231074 14 C 4.589386 5.835221 2.469041 10.024014 5.680773 15 C 5.696765 6.822400 3.159799 10.332136 6.695199 16 C 4.677200 6.377213 1.303263 8.881318 5.934401 17 C 5.943379 7.970641 2.304699 7.761208 7.263690 18 C 5.150917 7.275416 1.375945 6.857772 6.449175 19 C 8.095802 10.207911 6.473313 1.162879 8.917739 20 C 5.511322 7.742275 2.454619 5.390909 6.720178 21 C 6.393237 8.655108 3.724014 4.831617 7.565444 22 C 7.106686 9.356614 4.867430 3.508648 8.162097 23 C 7.044803 9.230730 5.076137 2.592529 7.992441 24 C 6.250252 8.375608 4.238423 3.511323 7.190659 25 C 5.433340 7.592234 2.857608 4.834383 6.514183 26 C 3.988640 4.244572 4.400543 11.270061 4.569796 27 C 4.324948 4.252571 5.167487 11.428363 4.621465 28 C 5.398135 4.793343 6.522824 12.739972 5.448420 29 C 6.099676 5.293829 7.193017 13.832574 6.152255 30 C 5.866558 5.283106 6.667067 13.710862 6.112851 31 C 4.880963 4.781067 5.333737 12.494650 5.373830 32 H 2.099694 2.149602 6.274286 9.437137 1.081367 33 H 3.231973 2.148492 6.090120 12.139939 3.144864 34 H 3.182522 4.908105 1.902349 8.094362 4.277828 35 H 5.081584 6.101703 3.318345 10.928127 6.122462 36 H 6.804434 8.862812 3.348067 7.720367 8.114246 37 H 6.752557 8.984372 4.064766 5.637615 7.959253 38 H 7.925804 10.163857 5.828666 3.486416 8.952610 39 H 6.529186 8.520000 4.881247 3.491906 7.336536 40 H 5.057398 7.087994 2.508654 5.651563 6.104496 41 H 4.100117 4.290289 4.914602 10.616404 4.393602 42 H 7.039247 6.003039 8.269765 14.831894 6.964422 43 H 6.670862 5.986903 7.427306 14.625825 6.902127 44 H 3.257205 3.977301 4.061081 10.898567 4.124785 45 H 2.509431 4.196489 2.737835 9.140761 3.748454 46 H 5.573923 6.819367 2.963681 9.587280 6.547154 47 H 6.605473 7.829785 3.475020 10.541222 7.670728 48 H 6.033847 6.809995 4.161059 11.277625 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152567 4.730150 4.783377 3.914721 4.694303 18 C 6.595217 4.327883 4.230246 3.663204 4.348721 19 C 10.230342 8.882771 8.860130 8.893531 9.232955 20 C 7.284063 5.294502 5.230217 4.917838 5.467513 21 C 8.259703 6.318182 6.466216 6.131147 6.767433 22 C 9.124380 7.394782 7.527894 7.325641 7.875343 23 C 9.120618 7.595176 7.562614 7.517964 7.907176 24 C 8.244782 6.768537 6.539475 6.571778 6.834371 25 C 7.283711 5.577575 5.289796 5.211593 5.526847 26 C 3.187780 2.501881 1.520215 2.534914 3.003671 27 C 3.530554 3.554586 2.528351 3.632797 3.691469 28 C 4.168900 4.687580 3.803897 4.786315 4.704179 29 C 4.503646 5.044317 4.345678 5.136569 5.145631 30 C 4.233930 4.364591 3.844057 4.426538 4.674103 31 C 3.585346 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447562 5.156849 6.582595 7.538694 33 H 1.080761 2.852962 3.508401 4.808385 5.814938 34 H 4.295600 2.645909 1.921542 2.493250 3.074586 35 H 4.885645 2.750797 2.170792 1.093454 2.159325 36 H 8.073338 5.684213 5.842368 4.953421 5.699922 37 H 8.504908 6.461460 6.755469 6.299471 7.055878 38 H 9.958011 8.250096 8.488249 8.260479 8.862086 39 H 8.496039 7.238746 6.887872 7.048134 7.168472 40 H 6.745958 5.109832 4.582096 4.582228 4.738100 41 H 3.809763 3.794615 2.720035 3.876127 3.841094 42 H 5.328232 6.089082 5.429933 6.190919 6.118175 43 H 4.911566 5.047597 4.693958 5.099723 5.387775 44 H 2.743726 1.090947 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217206 6.712440 27 C 4.871202 7.219545 6.525795 10.442681 7.322250 28 C 6.131966 8.520190 7.885138 11.776861 8.707322 29 C 6.577224 8.976023 8.528787 12.829395 9.503760 30 C 5.863392 8.196855 7.934523 12.654995 9.048684 31 C 4.511670 6.824614 6.573915 11.416461 7.715003 32 H 6.717553 7.858964 6.955250 8.688565 7.011037 33 H 5.681827 7.573855 7.147673 11.152994 7.986327 34 H 2.438420 4.158142 3.134367 7.031792 3.726186 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892629 7.118909 6.249189 9.674094 6.856980 42 H 7.645509 10.047784 9.609154 13.845688 10.576906 43 H 6.507028 8.756777 8.636388 13.551739 9.826344 44 H 3.372593 5.092166 4.961937 9.806328 6.069310 45 H 2.548816 3.861783 3.477727 8.049286 4.410262 46 H 2.756492 4.803653 4.175084 8.525114 5.056946 47 H 2.704896 4.535589 4.423417 9.433446 5.598569 48 H 3.435119 5.728404 5.400112 10.195722 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973712 9.007539 8.961582 7.862380 6.660565 27 C 8.639126 9.535583 9.288873 8.078755 7.007701 28 C 10.025489 10.920459 10.649299 9.419007 8.374436 29 C 10.786255 11.782318 11.638443 10.462440 9.334680 30 C 10.268262 11.367145 11.386868 10.303472 9.083367 31 C 8.911376 10.036434 10.117921 9.085121 7.830575 32 H 7.761398 8.185144 7.909300 7.165221 6.686195 33 H 8.994876 9.944502 9.993474 9.095118 8.052694 34 H 5.046307 5.933753 5.780070 4.672038 3.486335 35 H 6.797127 8.063770 8.385361 7.525356 6.151711 36 H 2.940128 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190141 8.970351 8.591796 7.330651 6.363157 42 H 11.865143 12.848920 12.675958 11.480420 10.375955 43 H 10.999971 12.151715 12.254730 11.216864 9.963320 44 H 7.014826 8.169437 8.490484 7.730044 6.501700 45 H 5.329018 6.429452 6.741467 6.042632 4.859334 46 H 6.421427 7.399882 7.262369 6.094697 4.867626 47 H 6.813357 7.961421 8.092906 7.109036 5.797968 48 H 7.821816 8.914312 8.894374 7.769378 6.492913 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454295 6.250327 7.045526 7.114166 33 H 3.003859 3.439692 3.809140 3.825685 3.427340 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272076 8.294958 9.591127 10.017104 9.193428 37 H 8.274155 9.081164 10.453922 11.100046 10.457224 38 H 9.982894 10.554101 11.939667 12.772526 12.313093 39 H 8.090894 8.121515 9.406852 10.543304 10.526782 40 H 5.850902 6.085945 7.431134 8.438521 8.276101 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726532 3.959726 4.887285 4.937917 4.012281 45 H 3.452595 4.467017 5.684714 6.104646 5.407506 46 H 3.330281 3.687995 4.792466 5.498567 5.264551 47 H 4.011965 4.752240 5.686140 6.010543 5.442431 48 H 2.666320 3.208605 3.972332 4.292074 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985634 4.160224 0.000000 34 H 4.430154 4.904161 4.871771 0.000000 35 H 2.818476 7.099683 4.746424 3.496032 0.000000 36 H 7.823063 8.658681 8.503188 5.196758 5.216680 37 H 9.077256 8.223375 9.177899 5.574800 6.812899 38 H 10.968040 8.931083 10.784754 6.955769 8.937266 39 H 9.386373 7.220495 9.367281 4.969306 8.062796 40 H 7.080912 6.347675 7.469350 2.716945 5.603336 41 H 3.370826 5.078897 4.003742 3.170886 4.529640 42 H 3.392104 7.810203 4.588061 6.932725 6.068786 43 H 2.137154 7.923261 3.976931 6.554193 4.568837 44 H 2.783449 5.160957 2.709675 3.634153 2.581677 45 H 4.090474 4.596333 3.803751 2.544769 3.047869 46 H 4.263419 7.280267 6.127756 2.638597 3.063296 47 H 4.439475 8.510897 6.752210 3.891690 2.521596 48 H 3.086876 7.768241 5.615349 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326251 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743696 10.009850 7.271414 5.399503 42 H 11.085380 12.184606 13.843437 11.519464 9.460397 43 H 9.704461 11.105256 13.066676 11.492374 9.196640 44 H 5.979346 7.016368 8.971309 8.255897 6.075110 45 H 4.761619 5.418991 7.242090 6.629247 4.570252 46 H 5.819871 6.867585 8.431886 6.314230 3.971984 47 H 5.435434 7.015253 8.902933 7.514348 5.115254 48 H 6.733478 8.114480 9.912032 8.024164 5.638474 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933766 4.492467 0.000000 45 H 4.541886 7.159916 6.058753 1.774487 0.000000 46 H 3.526082 6.463854 6.099977 4.760915 4.392313 47 H 4.919927 6.935400 6.024057 4.927447 4.838893 48 H 3.562830 5.198342 4.597864 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694796191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151026888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000004 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3143 1669. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3270 2987. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000275 -0.000003176 -0.000002144 2 9 -0.000000417 -0.000001527 -0.000000920 3 9 0.000002470 0.000003091 0.000001564 4 8 0.000000782 0.000000900 0.000000323 5 7 -0.000002423 0.000000948 0.000001166 6 7 -0.000002199 0.000001303 0.000001532 7 7 -0.000003107 0.000002543 0.000002652 8 7 0.000000381 -0.000001022 -0.000000767 9 7 -0.000000251 0.000001672 0.000001238 10 6 -0.000002674 0.000002395 0.000002324 11 6 -0.000002084 0.000001097 0.000001222 12 6 -0.000001586 -0.000000359 0.000000101 13 6 0.000000245 -0.000000077 -0.000000109 14 6 0.000000862 -0.000001258 -0.000001190 15 6 0.000002552 -0.000001060 -0.000001375 16 6 0.000000333 -0.000001770 -0.000001368 17 6 -0.000000431 -0.000002955 -0.000001894 18 6 -0.000000182 -0.000001511 -0.000001018 19 6 -0.000000198 0.000001012 0.000000883 20 6 -0.000000233 -0.000000868 -0.000000593 21 6 -0.000000987 -0.000001425 -0.000000754 22 6 -0.000001121 -0.000000716 -0.000000267 23 6 -0.000000247 0.000000461 0.000000358 24 6 0.000000641 0.000000933 0.000000439 25 6 0.000000612 0.000000272 0.000000011 26 6 0.000000649 0.000000347 0.000000169 27 6 0.000001443 0.000001518 0.000000712 28 6 0.000001818 0.000001977 0.000000856 29 6 0.000001447 0.000001213 0.000000533 30 6 0.000000785 0.000000033 -0.000000188 31 6 0.000000417 -0.000000352 -0.000000416 32 1 -0.000003190 0.000003143 0.000003012 33 1 -0.000002250 0.000000895 0.000001239 34 1 0.000000641 0.000000429 0.000000313 35 1 0.000000420 -0.000002002 -0.000001512 36 1 -0.000000916 -0.000003524 -0.000002280 37 1 -0.000001661 -0.000002318 -0.000001193 38 1 -0.000001691 -0.000001145 -0.000000360 39 1 0.000001272 0.000001838 0.000000965 40 1 0.000001308 0.000000658 0.000000115 41 1 0.000001700 0.000002107 0.000001086 42 1 0.000001781 0.000001572 0.000000677 43 1 0.000000445 -0.000000566 -0.000000499 44 1 -0.000001911 -0.000001016 -0.000000253 45 1 -0.000001818 -0.000000713 -0.000000034 46 1 0.000002945 -0.000000312 -0.000000969 47 1 0.000002984 -0.000001889 -0.000002080 48 1 0.000002918 -0.000000793 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001493 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 0.000000046 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -3.91D-11 DEPred=-4.80D-12 R= 8.15D+00 Trust test= 8.15D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.18365681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00000 -0.00000 1.24104 D6 -0.87299 -0.00000 0.00000 -0.00000 -0.00000 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00000 -0.00000 -2.97822 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00001 -0.00001 -0.01234 D11 3.13451 -0.00000 0.00000 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0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-7.523869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974793 6.693973 2 9 0 -2.038123 10.787590 2.824721 3 9 0 2.440939 9.512459 0.035163 4 8 0 1.047967 8.396765 4.481098 5 7 0 1.087953 11.138985 5.108303 6 7 0 2.083377 10.848631 5.971057 7 7 0 2.747609 12.428231 4.491590 8 7 0 -0.526358 7.362088 6.472252 9 7 0 3.815193 4.285620 11.925235 10 6 0 3.051668 11.648970 5.561510 11 6 0 1.503442 12.072352 4.231491 12 6 0 -0.148071 10.400035 5.135559 13 6 0 -0.088705 9.166190 4.191895 14 6 0 -1.387573 8.313196 4.362781 15 6 0 -1.368407 7.090122 3.438881 16 6 0 -1.515884 7.867165 5.790909 17 6 0 -2.201041 7.295007 8.054204 18 6 0 -0.886086 7.039120 7.760472 19 6 0 3.019299 4.756726 11.220324 20 6 0 0.115066 6.461039 8.663562 21 6 0 -0.087291 6.431098 10.051187 22 6 0 0.859969 5.870663 10.893297 23 6 0 2.038727 5.334192 10.354924 24 6 0 2.256677 5.368018 8.970775 25 6 0 1.300305 5.927619 8.137037 26 6 0 0.048405 9.649375 2.757048 27 6 0 1.189587 9.340260 2.017447 28 6 0 1.330594 9.824670 0.724673 29 6 0 0.366469 10.621250 0.122432 30 6 0 -0.777355 10.936649 0.850038 31 6 0 -0.915587 10.450053 2.140774 32 1 0 4.011474 11.675330 6.058936 33 1 0 0.873578 12.455475 3.441218 34 1 0 0.878919 7.970451 5.343520 35 1 0 -2.246652 8.942989 4.115825 36 1 0 -2.738721 7.101017 8.971620 37 1 0 -0.983939 6.867187 10.480748 38 1 0 0.701001 5.852524 11.966629 39 1 0 3.171276 4.953756 8.558875 40 1 0 1.460938 5.950281 7.064520 41 1 0 1.965237 8.729720 2.462906 42 1 0 0.512649 10.983702 -0.889364 43 1 0 -1.563612 11.555350 0.430273 44 1 0 -0.969556 11.061133 4.855780 45 1 0 -0.295159 10.072931 6.166296 46 1 0 -0.483398 6.483233 3.642199 47 1 0 -2.259521 6.476109 3.593540 48 1 0 -1.340551 7.402896 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878589 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629172 4.240705 4.790770 0.000000 5 N 5.404242 3.887232 5.496627 2.813318 0.000000 6 N 5.880688 5.185548 6.094919 3.050196 1.348895 7 N 7.594316 5.326667 5.334371 4.375113 2.190194 8 N 2.554237 5.227234 7.407095 2.741121 4.327968 9 N 9.347172 12.623639 13.060713 8.942831 10.043755 10 C 7.166406 5.842770 5.956356 3.969754 2.078860 11 C 6.565025 4.021479 5.004111 3.712102 1.346330 12 C 4.052362 3.010393 5.788332 2.423203 1.440328 13 C 4.016551 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439844 3.830028 15 C 3.745344 3.807491 5.653683 2.938094 5.021352 16 C 1.737269 4.195222 7.175796 2.927356 4.236830 17 C 1.715935 6.290641 9.527333 4.953484 5.854227 18 C 2.542637 6.303955 8.767377 4.042036 5.266851 19 C 8.187103 11.508040 12.167962 7.909058 9.045448 20 C 3.981205 7.579401 9.442993 4.702164 5.955632 21 C 4.702655 8.660633 10.779956 6.014860 6.926579 22 C 6.077075 9.883168 11.561194 6.894405 7.827729 23 C 6.762003 10.152055 11.140788 6.697970 7.882045 24 C 6.290519 9.251543 9.851675 5.549008 7.041923 25 C 4.973161 7.936317 8.932664 4.418851 6.031307 26 C 5.250955 2.377754 3.626516 2.353828 2.971195 27 C 6.422948 3.628301 2.350528 2.641934 3.577588 28 C 7.600969 4.084810 1.343788 4.028587 4.582849 29 C 7.841917 3.621063 2.353818 4.940723 5.064336 30 C 6.917148 2.347579 3.612445 4.792433 4.653293 31 C 5.584533 1.357130 4.071725 3.680850 3.646235 32 H 7.950040 6.917069 6.590177 4.692647 3.120632 33 H 6.755089 3.411731 4.766463 4.193434 2.135012 34 H 4.103584 4.773862 5.744244 0.976776 3.184122 35 H 2.854103 2.261191 6.240962 3.359509 4.114244 36 H 2.453039 7.201807 10.606799 6.015210 6.773023 37 H 4.428904 8.665772 11.306524 6.516445 7.169669 38 H 6.780367 10.743936 12.600888 7.913704 8.667932 39 H 7.116240 9.698039 9.693752 5.743780 7.382665 40 H 4.909278 7.322491 7.941119 3.581885 5.557748 41 H 6.564036 4.515821 2.594784 2.241728 3.684062 42 H 8.880976 4.509914 2.595691 5.985037 6.027196 43 H 7.355699 2.558906 4.512865 5.762481 5.393340 44 H 4.124472 2.311246 6.104770 3.362981 2.074409 45 H 3.460582 3.835985 6.737295 2.730094 2.041769 46 H 4.225124 4.648970 5.544246 2.590451 5.127829 47 H 3.521543 4.385084 6.631424 3.926341 5.936539 48 H 4.645031 3.482838 4.929887 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383822 6.348833 0.000000 9 N 9.029094 11.077045 7.618973 0.000000 10 C 1.321310 1.358097 5.657657 9.762115 0.000000 11 C 2.204520 1.319944 5.597114 11.187988 2.084516 12 C 2.424593 3.593499 3.340504 9.959580 3.461157 13 C 3.273219 4.333060 2.940468 9.943085 4.231075 14 C 4.589387 5.835224 2.469042 10.024014 5.680775 15 C 5.696764 6.822404 3.159802 10.332141 6.695202 16 C 4.677208 6.377220 1.303263 8.881318 5.934409 17 C 5.943398 7.970655 2.304699 7.761209 7.263709 18 C 5.150931 7.275427 1.375945 6.857772 6.449191 19 C 8.095805 10.207922 6.473313 1.162879 8.917749 20 C 5.511333 7.742287 2.454619 5.390909 6.720193 21 C 6.393266 8.655136 3.724016 4.831617 7.565478 22 C 7.106711 9.356641 4.867431 3.508648 8.162128 23 C 7.044809 9.230742 5.076137 2.592529 7.992452 24 C 6.250237 8.375603 4.238422 3.511323 7.190651 25 C 5.433326 7.592228 2.857606 4.834384 6.514175 26 C 3.988631 4.244571 4.400543 11.270059 4.569790 27 C 4.324937 4.252574 5.167487 11.428362 4.621458 28 C 5.398122 4.793342 6.522824 12.739972 5.448409 29 C 6.099663 5.293822 7.193017 13.832573 6.152241 30 C 5.866547 5.283095 6.667066 13.710860 6.112839 31 C 4.880955 4.781060 5.333735 12.494647 5.373821 32 H 2.099694 2.149602 6.274297 9.437150 1.081367 33 H 3.231972 2.148492 6.090121 12.139941 3.144864 34 H 3.182521 4.908115 1.902352 8.094359 4.277834 35 H 5.081585 6.101701 3.318344 10.928126 6.122462 36 H 6.804456 8.862827 3.348067 7.720369 8.114268 37 H 6.752602 8.984413 4.064770 5.637615 7.959301 38 H 7.925839 10.163894 5.828668 3.486416 8.952652 39 H 6.529156 8.519981 4.881245 3.491907 7.336511 40 H 5.057364 7.087971 2.508650 5.651563 6.104468 41 H 4.100106 4.290298 4.914603 10.616404 4.393598 42 H 7.039233 6.003031 8.269764 14.831893 6.964408 43 H 6.670852 5.986889 7.427304 14.625822 6.902113 44 H 3.257207 3.977299 4.061076 10.898559 4.124785 45 H 2.509435 4.196489 2.737833 9.140752 3.748456 46 H 5.573923 6.819375 2.963685 9.587287 6.547159 47 H 6.605474 7.829789 3.475024 10.541230 7.670732 48 H 6.033843 6.809996 4.161062 11.277631 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952258 2.506223 1.501652 2.481448 17 C 7.152577 4.730156 4.783379 3.914721 4.694301 18 C 6.595224 4.327884 4.230246 3.663205 4.348723 19 C 10.230347 8.882766 8.860128 8.893531 9.232960 20 C 7.284070 5.294500 5.230217 4.917838 5.467516 21 C 8.259724 6.318192 6.466222 6.131149 6.767434 22 C 9.124399 7.394789 7.527899 7.325644 7.875345 23 C 9.120623 7.595171 7.562613 7.517965 7.907181 24 C 8.244773 6.768522 6.539467 6.571777 6.834379 25 C 7.283701 5.577559 5.289786 5.211591 5.526854 26 C 3.187779 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632796 3.691468 28 C 4.168900 4.687579 3.803897 4.786315 4.704177 29 C 4.503640 5.044316 4.345677 5.136568 5.145629 30 C 4.233921 4.364590 3.844057 4.426537 4.674101 31 C 3.585339 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156850 6.582598 7.538697 33 H 1.080761 2.852962 3.508404 4.808384 5.814939 34 H 4.295606 2.645909 1.921543 2.493253 3.074590 35 H 4.885642 2.750797 2.170792 1.093455 2.159325 36 H 8.073348 5.684220 5.842371 4.953421 5.699919 37 H 8.504941 6.461481 6.755482 6.299475 7.055878 38 H 9.958038 8.250109 8.488257 8.260482 8.862087 39 H 8.496018 7.238723 6.887858 7.048131 7.168481 40 H 6.745934 5.109805 4.582078 4.582224 4.738110 41 H 3.809769 3.794614 2.720035 3.876127 3.841093 42 H 5.328226 6.089081 5.429933 6.190918 6.118173 43 H 4.911555 5.047595 4.693957 5.099722 5.387773 44 H 2.743724 1.090947 2.192590 2.822932 4.235046 45 H 3.313023 1.091353 2.182444 2.746398 4.181842 46 H 5.960961 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093167 48 H 5.768577 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423959 25 C 4.146936 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217205 6.712439 27 C 4.871202 7.219547 6.525796 10.442680 7.322251 28 C 6.131966 8.520191 7.885139 11.776861 8.707323 29 C 6.577224 8.976024 8.528787 12.829394 9.503760 30 C 5.863392 8.196855 7.934523 12.654994 9.048683 31 C 4.511669 6.824615 6.573914 11.416459 7.715002 32 H 6.717563 7.858987 6.955269 8.688580 7.011056 33 H 5.681827 7.573859 7.147676 11.152997 7.986331 34 H 2.438424 4.158147 3.134371 7.031790 3.726188 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214264 6.611139 2.940845 37 H 4.824678 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174063 5.882001 4.631239 2.673056 3.409293 40 H 3.762712 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645508 10.047785 9.609154 13.845687 10.576906 43 H 6.507027 8.756777 8.636388 13.551736 9.826343 44 H 3.372591 5.092167 4.961934 9.806321 6.069305 45 H 2.548821 3.861792 3.477729 8.049278 4.410259 46 H 2.756493 4.803651 4.175086 8.525121 5.056950 47 H 2.704896 4.535586 4.423419 9.433454 5.598573 48 H 3.435119 5.728402 5.400113 10.195727 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007544 8.961580 7.862372 6.660556 27 C 8.639133 9.535589 9.288873 8.078748 7.007693 28 C 10.025496 10.920465 10.649300 9.419001 8.374429 29 C 10.786262 11.782323 11.638442 10.462433 9.334673 30 C 10.268267 11.367150 11.386866 10.303464 9.083359 31 C 8.911381 10.036437 10.117919 9.085112 7.830566 32 H 7.761438 8.185181 7.909316 7.165215 6.686189 33 H 8.994891 9.944517 9.993477 9.095109 8.052684 34 H 5.046315 5.933758 5.780068 4.672029 3.486326 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190149 8.970358 8.591797 7.330644 6.363150 42 H 11.865150 12.848925 12.675957 11.480413 10.375948 43 H 10.999975 12.151719 12.254728 11.216856 9.963312 44 H 7.014831 8.169440 8.490477 7.730027 6.501683 45 H 5.329027 6.429457 6.741460 6.042614 4.859315 46 H 6.421428 7.399885 7.262376 6.094706 4.867636 47 H 6.813355 7.961421 8.092913 7.109048 5.797980 48 H 7.821818 8.914314 8.894379 7.769384 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541920 5.454286 6.250314 7.045511 7.114152 33 H 3.003863 3.439702 3.809148 3.825686 3.427335 34 H 3.193490 3.610492 4.997588 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272078 8.294959 9.591128 10.017104 9.193429 37 H 8.274168 9.081177 10.453935 11.100059 10.457236 38 H 9.982903 10.554110 11.939677 12.772535 12.313101 39 H 8.090881 8.121502 9.406839 10.543292 10.526769 40 H 5.850886 6.085930 7.431120 8.438507 8.276087 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887287 4.937919 4.012282 45 H 3.452594 4.467016 5.684713 6.104645 5.407506 46 H 3.330280 3.687994 4.792465 5.498565 5.264550 47 H 4.011964 4.752239 5.686138 6.010541 5.442429 48 H 2.666319 3.208604 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413207 0.000000 33 H 2.985629 4.160225 0.000000 34 H 4.430154 4.904167 4.871778 0.000000 35 H 2.818476 7.099684 4.746418 3.496035 0.000000 36 H 7.823064 8.658707 8.503192 5.196763 5.216679 37 H 9.077267 8.223431 9.177925 5.574813 6.812903 38 H 10.968048 8.931133 10.784775 6.955778 8.937268 39 H 9.386360 7.220470 9.367263 4.969291 8.062792 40 H 7.080897 6.347647 7.469328 2.716924 5.603332 41 H 3.370826 5.078891 4.003756 3.170886 4.529640 42 H 3.392104 7.810185 4.588063 6.932725 6.068786 43 H 2.137154 7.923246 3.976921 6.554194 4.568836 44 H 2.783450 5.160958 2.709671 3.634152 2.581674 45 H 4.090474 4.596336 3.803750 2.544768 3.047872 46 H 4.263417 7.280272 6.127760 2.638602 3.063296 47 H 4.439473 8.510902 6.752208 3.891695 2.521595 48 H 3.086874 7.768240 5.615349 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326243 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743710 10.009860 7.271401 5.399487 42 H 11.085380 12.184618 13.843447 11.519451 9.460383 43 H 9.704461 11.105266 13.066683 11.492361 9.196626 44 H 5.979348 7.016384 8.971317 8.255873 6.075084 45 H 4.761629 5.419014 7.242102 6.629220 4.570222 46 H 5.819868 6.867585 8.431888 6.314242 3.971997 47 H 5.435429 7.015247 8.902931 7.514364 5.115272 48 H 6.733475 8.114481 9.912034 8.024172 5.638483 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933768 4.492467 0.000000 45 H 4.541884 7.159915 6.058753 1.774487 0.000000 46 H 3.526082 6.463852 6.099975 4.760913 4.392315 47 H 4.919926 6.935397 6.024054 4.927443 4.838896 48 H 3.562829 5.198340 4.597862 4.426217 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694131632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150362287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000008 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2446 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000283 -0.000003319 -0.000002311 2 9 -0.000000340 -0.000001510 -0.000001041 3 9 0.000002530 0.000003096 0.000001521 4 8 0.000000653 0.000000834 0.000000517 5 7 -0.000001800 0.000000440 0.000000983 6 7 -0.000002645 0.000001687 0.000001598 7 7 -0.000002525 0.000002175 0.000002080 8 7 0.000000403 -0.000000950 -0.000000863 9 7 -0.000000309 0.000001646 0.000001194 10 6 -0.000003022 0.000002375 0.000002527 11 6 -0.000002760 0.000001525 0.000001952 12 6 -0.000001292 -0.000000339 0.000000121 13 6 0.000000232 -0.000000058 -0.000000093 14 6 0.000000839 -0.000001340 -0.000001038 15 6 0.000002529 -0.000001073 -0.000001386 16 6 0.000000406 -0.000001666 -0.000001228 17 6 -0.000000683 -0.000002701 -0.000001800 18 6 0.000000024 -0.000001700 -0.000001264 19 6 -0.000000251 0.000001160 0.000000828 20 6 -0.000000061 -0.000000982 -0.000000565 21 6 -0.000001032 -0.000001388 -0.000000713 22 6 -0.000000962 -0.000000780 -0.000000263 23 6 -0.000000202 0.000000388 0.000000330 24 6 0.000000566 0.000000935 0.000000508 25 6 0.000000684 0.000000235 0.000000030 26 6 0.000000753 0.000000322 -0.000000038 27 6 0.000001383 0.000001541 0.000000744 28 6 0.000001824 0.000001897 0.000000976 29 6 0.000001497 0.000001234 0.000000438 30 6 0.000000670 0.000000056 -0.000000121 31 6 0.000000326 -0.000000399 -0.000000260 32 1 -0.000003163 0.000003144 0.000002990 33 1 -0.000002251 0.000000997 0.000001153 34 1 0.000000485 0.000000608 0.000000083 35 1 0.000000521 -0.000002006 -0.000001529 36 1 -0.000000952 -0.000003533 -0.000002160 37 1 -0.000001679 -0.000002270 -0.000001198 38 1 -0.000001688 -0.000001122 -0.000000361 39 1 0.000001211 0.000001831 0.000000991 40 1 0.000001262 0.000000634 0.000000165 41 1 0.000001670 0.000002148 0.000001051 42 1 0.000001783 0.000001593 0.000000637 43 1 0.000000435 -0.000000553 -0.000000520 44 1 -0.000001844 -0.000001039 -0.000000233 45 1 -0.000001813 -0.000000730 -0.000000088 46 1 0.000002954 -0.000000326 -0.000000973 47 1 0.000003002 -0.000001897 -0.000002085 48 1 0.000002915 -0.000000820 -0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000054 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 1.55D-11 DEPred=-7.52D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.95740813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.222029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974791 6.693971 2 9 0 -2.038128 10.787587 2.824715 3 9 0 2.440941 9.512465 0.035164 4 8 0 1.047965 8.396771 4.481098 5 7 0 1.087947 11.138984 5.108311 6 7 0 2.083360 10.848632 5.971078 7 7 0 2.747617 12.428216 4.491605 8 7 0 -0.526357 7.362087 6.472248 9 7 0 3.815197 4.285622 11.925231 10 6 0 3.051661 11.648962 5.561535 11 6 0 1.503449 12.072346 4.231500 12 6 0 -0.148078 10.400037 5.135557 13 6 0 -0.088708 9.166192 4.191893 14 6 0 -1.387574 8.313194 4.362778 15 6 0 -1.368404 7.090119 3.438879 16 6 0 -1.515885 7.867164 5.790906 17 6 0 -2.201038 7.295009 8.054203 18 6 0 -0.886084 7.039121 7.760469 19 6 0 3.019302 4.756728 11.220320 20 6 0 0.115069 6.461041 8.663559 21 6 0 -0.087280 6.431117 10.051185 22 6 0 0.859981 5.870682 10.893295 23 6 0 2.038731 5.334194 10.354921 24 6 0 2.256672 5.368003 8.970770 25 6 0 1.300300 5.927604 8.137032 26 6 0 0.048403 9.649377 2.757045 27 6 0 1.189587 9.340264 2.017446 28 6 0 1.330594 9.824673 0.724673 29 6 0 0.366468 10.621251 0.122430 30 6 0 -0.777358 10.936647 0.850034 31 6 0 -0.915590 10.450053 2.140769 32 1 0 4.011462 11.675319 6.058969 33 1 0 0.873594 12.455468 3.441218 34 1 0 0.878915 7.970455 5.343519 35 1 0 -2.246654 8.942985 4.115820 36 1 0 -2.738717 7.101020 8.971620 37 1 0 -0.983920 6.867221 10.480747 38 1 0 0.701021 5.852557 11.966629 39 1 0 3.171264 4.953728 8.558868 40 1 0 1.460925 5.950253 7.064514 41 1 0 1.965238 8.729726 2.462906 42 1 0 0.512648 10.983703 -0.889366 43 1 0 -1.563616 11.555347 0.430268 44 1 0 -0.969560 11.061137 4.855773 45 1 0 -0.295174 10.072932 6.166292 46 1 0 -0.483393 6.483234 3.642198 47 1 0 -2.259515 6.476104 3.593538 48 1 0 -1.340547 7.402892 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629170 4.240705 4.790771 0.000000 5 N 5.404235 3.887240 5.496632 2.813313 0.000000 6 N 5.880671 5.185556 6.094938 3.050197 1.348895 7 N 7.594309 5.326682 5.334372 4.375098 2.190194 8 N 2.554237 5.227236 7.407093 2.741120 4.327962 9 N 9.347171 12.623642 13.060710 8.942830 10.043747 10 C 7.166392 5.842781 5.956372 3.969746 2.078860 11 C 6.565023 4.021494 5.004110 3.712091 1.346330 12 C 4.052359 3.010394 5.788333 2.423202 1.440328 13 C 4.016549 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901187 2.439843 3.830028 15 C 3.745346 3.807492 5.653684 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927355 4.236825 17 C 1.715935 6.290642 9.527332 4.953481 5.854216 18 C 2.542637 6.303957 8.767375 4.042033 5.266841 19 C 8.187103 11.508042 12.167959 7.909057 9.045439 20 C 3.981205 7.579403 9.442990 4.702161 5.955622 21 C 4.702655 8.660630 10.779948 6.014852 6.926556 22 C 6.077075 9.883166 11.561186 6.894398 7.827708 23 C 6.762002 10.152057 11.140785 6.697968 7.882036 24 C 6.290518 9.251550 9.851678 5.549014 7.041927 25 C 4.973161 7.936324 8.932667 4.418858 6.031312 26 C 5.250955 2.377754 3.626516 2.353828 2.971200 27 C 6.422947 3.628301 2.350528 2.641935 3.577593 28 C 7.600969 4.084809 1.343788 4.028588 4.582856 29 C 7.841917 3.621063 2.353818 4.940723 5.064345 30 C 6.917148 2.347579 3.612445 4.792433 4.653303 31 C 5.584534 1.357130 4.071725 3.680850 3.646243 32 H 7.950022 6.917081 6.590197 4.692640 3.120632 33 H 6.755093 3.411749 4.766449 4.193421 2.135012 34 H 4.103580 4.773861 5.744245 0.976776 3.184116 35 H 2.854103 2.261193 6.240962 3.359508 4.114246 36 H 2.453039 7.201808 10.606798 6.015207 6.773011 37 H 4.428905 8.665763 11.306511 6.516431 7.169636 38 H 6.780368 10.743930 12.600877 7.913694 8.667903 39 H 7.116239 9.698050 9.693760 5.743792 7.382679 40 H 4.909277 7.322504 7.941130 3.581902 5.557767 41 H 6.564035 4.515821 2.594784 2.241729 3.684064 42 H 8.880977 4.509914 2.595691 5.985038 6.027206 43 H 7.355700 2.558905 4.512865 5.762481 5.393351 44 H 4.124476 2.311247 6.104766 3.362980 2.074409 45 H 3.460572 3.835982 6.737298 2.730095 2.041768 46 H 4.225125 4.648972 5.544246 2.590451 5.127827 47 H 3.521546 4.385087 6.631425 3.926340 5.936538 48 H 4.645033 3.482840 4.929889 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348820 0.000000 9 N 9.029080 11.077019 7.618973 0.000000 10 C 1.321310 1.358097 5.657641 9.762089 0.000000 11 C 2.204519 1.319944 5.597107 11.187973 2.084516 12 C 2.424593 3.593499 3.340505 9.959583 3.461156 13 C 3.273222 4.333056 2.940468 9.943086 4.231073 14 C 4.589385 5.835221 2.469041 10.024014 5.680772 15 C 5.696764 6.822400 3.159800 10.332138 6.695198 16 C 4.677197 6.377212 1.303263 8.881318 5.934398 17 C 5.943375 7.970640 2.304699 7.761209 7.263687 18 C 5.150911 7.275411 1.375945 6.857772 6.449169 19 C 8.095790 10.207896 6.473313 1.162879 8.917723 20 C 5.511314 7.742267 2.454619 5.390909 6.720168 21 C 6.393230 8.655101 3.724015 4.831617 7.565435 22 C 7.106677 9.356605 4.867430 3.508648 8.162086 23 C 7.044792 9.230717 5.076137 2.592529 7.992426 24 C 6.250239 8.375593 4.238423 3.511323 7.190643 25 C 5.433328 7.592221 2.857608 4.834383 6.514168 26 C 3.988642 4.244574 4.400543 11.270059 4.569798 27 C 4.324952 4.252572 5.167486 11.428361 4.621468 28 C 5.398140 4.793347 6.522823 12.739970 5.448425 29 C 6.099681 5.293835 7.193016 13.832572 6.152261 30 C 5.866562 5.283112 6.667067 13.710860 6.112857 31 C 4.880966 4.781072 5.333736 12.494648 5.373835 32 H 2.099694 2.149602 6.274278 9.437116 1.081367 33 H 3.231973 2.148492 6.090118 12.139929 3.144864 34 H 3.182518 4.908100 1.902349 8.094360 4.277823 35 H 5.081584 6.101704 3.318345 10.928127 6.122462 36 H 6.804430 8.862811 3.348067 7.720367 8.114242 37 H 6.752552 8.984368 4.064766 5.637615 7.959247 38 H 7.925797 10.163849 5.828667 3.486416 8.952600 39 H 6.529172 8.519981 4.881247 3.491906 7.336516 40 H 5.057385 7.087979 2.508654 5.651563 6.104480 41 H 4.100119 4.290287 4.914601 10.616402 4.393603 42 H 7.039252 6.003046 8.269764 14.831892 6.964429 43 H 6.670866 5.986910 7.427305 14.625823 6.902133 44 H 3.257205 3.977302 4.061082 10.898565 4.124785 45 H 2.509431 4.196489 2.737834 9.140759 3.748454 46 H 5.573921 6.819365 2.963682 9.587283 6.547152 47 H 6.605472 7.829785 3.475022 10.541226 7.670727 48 H 6.033847 6.809996 4.161060 11.277628 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552397 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152568 4.730152 4.783377 3.914721 4.694302 18 C 6.595214 4.327883 4.230245 3.663204 4.348721 19 C 10.230331 8.882768 8.860129 8.893531 9.232957 20 C 7.284058 5.294501 5.230217 4.917838 5.467514 21 C 8.259699 6.318182 6.466216 6.131147 6.767433 22 C 9.124374 7.394781 7.527894 7.325642 7.875344 23 C 9.120609 7.595173 7.562613 7.517964 7.907178 24 C 8.244771 6.768534 6.539473 6.571778 6.834374 25 C 7.283702 5.577572 5.289794 5.211593 5.526849 26 C 3.187782 2.501881 1.520215 2.534914 3.003671 27 C 3.530555 3.554586 2.528351 3.632797 3.691468 28 C 4.168903 4.687580 3.803897 4.786315 4.704178 29 C 4.503650 5.044317 4.345678 5.136569 5.145630 30 C 4.233935 4.364591 3.844057 4.426538 4.674103 31 C 3.585351 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447562 5.156849 6.582594 7.538692 33 H 1.080761 2.852963 3.508401 4.808387 5.814940 34 H 4.295596 2.645908 1.921542 2.493250 3.074587 35 H 4.885648 2.750797 2.170792 1.093454 2.159325 36 H 8.073339 5.684215 5.842369 4.953422 5.699921 37 H 8.504906 6.461462 6.755469 6.299471 7.055879 38 H 9.958006 8.250096 8.488249 8.260479 8.862087 39 H 8.496026 7.238741 6.887869 7.048134 7.168475 40 H 6.745947 5.109828 4.582093 4.582228 4.738103 41 H 3.809761 3.794615 2.720035 3.876126 3.841093 42 H 5.328236 6.089082 5.429933 6.190919 6.118174 43 H 4.911572 5.047597 4.693958 5.099723 5.387774 44 H 2.743726 1.090947 2.192590 2.822936 4.235050 45 H 3.313023 1.091353 2.182444 2.746394 4.181839 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768580 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217205 6.712439 27 C 4.871201 7.219545 6.525794 10.442679 7.322249 28 C 6.131966 8.520190 7.885138 11.776859 8.707321 29 C 6.577224 8.976023 8.528786 12.829393 9.503760 30 C 5.863393 8.196856 7.934523 12.654994 9.048683 31 C 4.511670 6.824615 6.573914 11.416460 7.715002 32 H 6.717549 7.858959 6.955242 8.688545 7.011025 33 H 5.681829 7.573858 7.147672 11.152985 7.986323 34 H 2.438420 4.158142 3.134367 7.031791 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892628 7.118909 6.249188 9.674092 6.856978 42 H 7.645509 10.047785 9.609154 13.845686 10.576905 43 H 6.507028 8.756778 8.636388 13.551737 9.826343 44 H 3.372596 5.092171 4.961939 9.806327 6.069311 45 H 2.548816 3.861784 3.477727 8.049284 4.410261 46 H 2.756492 4.803652 4.175085 8.525117 5.056947 47 H 2.704896 4.535588 4.423417 9.433449 5.598570 48 H 3.435119 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973712 9.007539 8.961580 7.862378 6.660563 27 C 8.639125 9.535583 9.288871 8.078752 7.007698 28 C 10.025489 10.920458 10.649298 9.419005 8.374434 29 C 10.786255 11.782317 11.638441 10.462438 9.334678 30 C 10.268262 11.367145 11.386866 10.303470 9.083365 31 C 8.911376 10.036433 10.117920 9.085119 7.830573 32 H 7.761387 8.185130 7.909282 7.165201 6.686178 33 H 8.994873 9.944498 9.993466 9.095109 8.052686 34 H 5.046307 5.933753 5.780068 4.672036 3.486333 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190141 8.970350 8.591794 7.330648 6.363154 42 H 11.865143 12.848919 12.675956 11.480418 10.375953 43 H 10.999971 12.151715 12.254729 11.216862 9.963319 44 H 7.014828 8.169437 8.490483 7.730042 6.501698 45 H 5.329018 6.429451 6.741466 6.042630 4.859331 46 H 6.421428 7.399884 7.262372 6.094700 4.867629 47 H 6.813357 7.961422 8.092909 7.109040 5.797971 48 H 7.821817 8.914313 8.894376 7.769380 6.492915 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454298 6.250333 7.045533 7.114172 33 H 3.003861 3.439691 3.809140 3.825687 3.427345 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098644 36 H 7.272077 8.294958 9.591127 10.017104 9.193429 37 H 8.274156 9.081164 10.453922 11.100047 10.457225 38 H 9.982894 10.554100 11.939667 12.772526 12.313093 39 H 8.090892 8.121511 9.406848 10.543301 10.526779 40 H 5.850899 6.085942 7.431131 8.438518 8.276098 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937916 4.012280 45 H 3.452595 4.467017 5.684715 6.104646 5.407505 46 H 3.330280 3.687994 4.792465 5.498565 5.264550 47 H 4.011965 4.752239 5.686139 6.010543 5.442430 48 H 2.666320 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413222 0.000000 33 H 2.985639 4.160224 0.000000 34 H 4.430153 4.904155 4.871767 0.000000 35 H 2.818477 7.099683 4.746428 3.496032 0.000000 36 H 7.823064 8.658676 8.503191 5.196758 5.216680 37 H 9.077257 8.223368 9.177900 5.574800 6.812899 38 H 10.968040 8.931071 10.784750 6.955769 8.937266 39 H 9.386371 7.220472 9.367269 4.969303 8.062796 40 H 7.080910 6.347656 7.469341 2.716942 5.603336 41 H 3.370826 5.078899 4.003739 3.170886 4.529640 42 H 3.392104 7.810211 4.588064 6.932725 6.068787 43 H 2.137154 7.923267 3.976937 6.554193 4.568837 44 H 2.783448 5.160957 2.709676 3.634153 2.581679 45 H 4.090473 4.596333 3.803752 2.544770 3.047866 46 H 4.263418 7.280264 6.127755 2.638599 3.063296 47 H 4.439475 8.510895 6.752212 3.891691 2.521596 48 H 3.086876 7.768242 5.615351 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326250 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743697 10.009849 7.271411 5.399499 42 H 11.085380 12.184606 13.843437 11.519461 9.460394 43 H 9.704463 11.105256 13.066676 11.492372 9.196638 44 H 5.979351 7.016372 8.971310 8.255893 6.075107 45 H 4.761620 5.418993 7.242090 6.629243 4.570249 46 H 5.819870 6.867586 8.431888 6.314234 3.971988 47 H 5.435433 7.015253 8.902934 7.514352 5.115258 48 H 6.733477 8.114480 9.912033 8.024168 5.638477 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492465 0.000000 45 H 4.541887 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463853 6.099976 4.760916 4.392313 47 H 4.919926 6.935399 6.024057 4.927448 4.838892 48 H 3.562830 5.198342 4.597863 4.426220 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695967214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152197950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000225 -0.000003164 -0.000002150 2 9 -0.000000377 -0.000001540 -0.000000952 3 9 0.000002486 0.000003092 0.000001551 4 8 0.000000783 0.000000879 0.000000313 5 7 -0.000002331 0.000000990 0.000001332 6 7 -0.000002295 0.000001227 0.000001378 7 7 -0.000003009 0.000002630 0.000002777 8 7 0.000000401 -0.000001023 -0.000000773 9 7 -0.000000232 0.000001652 0.000001257 10 6 -0.000002707 0.000002433 0.000002283 11 6 -0.000002185 0.000000903 0.000001122 12 6 -0.000001546 -0.000000228 0.000000169 13 6 0.000000278 -0.000000095 -0.000000162 14 6 0.000000839 -0.000001298 -0.000001167 15 6 0.000002553 -0.000001039 -0.000001392 16 6 0.000000282 -0.000001762 -0.000001337 17 6 -0.000000518 -0.000002934 -0.000001903 18 6 -0.000000147 -0.000001517 -0.000000998 19 6 -0.000000415 0.000001158 0.000000694 20 6 -0.000000183 -0.000000896 -0.000000602 21 6 -0.000000990 -0.000001419 -0.000000695 22 6 -0.000000979 -0.000000784 -0.000000310 23 6 -0.000000155 0.000000400 0.000000406 24 6 0.000000620 0.000000927 0.000000607 25 6 0.000000647 0.000000255 0.000000022 26 6 0.000000677 0.000000371 0.000000109 27 6 0.000001430 0.000001526 0.000000715 28 6 0.000001821 0.000001952 0.000000896 29 6 0.000001460 0.000001222 0.000000503 30 6 0.000000759 0.000000044 -0.000000174 31 6 0.000000366 -0.000000355 -0.000000356 32 1 -0.000003209 0.000003145 0.000003005 33 1 -0.000002249 0.000000907 0.000001217 34 1 0.000000633 0.000000428 0.000000328 35 1 0.000000440 -0.000001992 -0.000001517 36 1 -0.000000916 -0.000003532 -0.000002278 37 1 -0.000001668 -0.000002317 -0.000001200 38 1 -0.000001706 -0.000001136 -0.000000402 39 1 0.000001232 0.000001854 0.000000964 40 1 0.000001299 0.000000663 0.000000100 41 1 0.000001696 0.000002111 0.000001074 42 1 0.000001778 0.000001575 0.000000671 43 1 0.000000446 -0.000000564 -0.000000506 44 1 -0.000001913 -0.000001041 -0.000000245 45 1 -0.000001833 -0.000000709 -0.000000021 46 1 0.000002957 -0.000000315 -0.000000965 47 1 0.000002986 -0.000001886 -0.000002079 48 1 0.000002919 -0.000000795 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001493 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 0.000000050 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 5.91D-11 DEPred=-8.22D-12 R=-7.19D+00 Trust test=-7.19D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.69696699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 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0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000013 0.000004 NO Predicted change in Energy=-9.705768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974792 6.693972 2 9 0 -2.038123 10.787591 2.824722 3 9 0 2.440938 9.512459 0.035162 4 8 0 1.047967 8.396765 4.481097 5 7 0 1.087954 11.138984 5.108303 6 7 0 2.083377 10.848628 5.971057 7 7 0 2.747611 12.428229 4.491592 8 7 0 -0.526358 7.362088 6.472252 9 7 0 3.815194 4.285623 11.925235 10 6 0 3.051669 11.648967 5.561511 11 6 0 1.503444 12.072351 4.231492 12 6 0 -0.148070 10.400035 5.135559 13 6 0 -0.088705 9.166190 4.191895 14 6 0 -1.387574 8.313196 4.362780 15 6 0 -1.368408 7.090122 3.438881 16 6 0 -1.515885 7.867165 5.790909 17 6 0 -2.201042 7.295006 8.054203 18 6 0 -0.886086 7.039120 7.760472 19 6 0 3.019299 4.756728 11.220324 20 6 0 0.115066 6.461039 8.663562 21 6 0 -0.087292 6.431096 10.051186 22 6 0 0.859968 5.870662 10.893296 23 6 0 2.038728 5.334193 10.354925 24 6 0 2.256679 5.368021 8.970775 25 6 0 1.300307 5.927621 8.137037 26 6 0 0.048405 9.649376 2.757047 27 6 0 1.189587 9.340260 2.017446 28 6 0 1.330593 9.824670 0.724673 29 6 0 0.366468 10.621250 0.122432 30 6 0 -0.777356 10.936649 0.850038 31 6 0 -0.915587 10.450054 2.140774 32 1 0 4.011475 11.675326 6.058938 33 1 0 0.873580 12.455474 3.441218 34 1 0 0.878919 7.970451 5.343519 35 1 0 -2.246652 8.942990 4.115825 36 1 0 -2.738722 7.101015 8.971619 37 1 0 -0.983941 6.867184 10.480748 38 1 0 0.701000 5.852522 11.966629 39 1 0 3.171278 4.953761 8.558876 40 1 0 1.460940 5.950284 7.064521 41 1 0 1.965237 8.729720 2.462905 42 1 0 0.512648 10.983702 -0.889364 43 1 0 -1.563613 11.555351 0.430274 44 1 0 -0.969555 11.061133 4.855780 45 1 0 -0.295160 10.072931 6.166296 46 1 0 -0.483399 6.483234 3.642198 47 1 0 -2.259521 6.476110 3.593539 48 1 0 -1.340551 7.402896 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878589 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629173 4.240705 4.790770 0.000000 5 N 5.404243 3.887233 5.496627 2.813317 0.000000 6 N 5.880688 5.185549 6.094920 3.050195 1.348895 7 N 7.594316 5.326669 5.334373 4.375112 2.190194 8 N 2.554237 5.227234 7.407095 2.741122 4.327967 9 N 9.347172 12.623639 13.060713 8.942831 10.043752 10 C 7.166406 5.842771 5.956358 3.969753 2.078860 11 C 6.565026 4.021481 5.004111 3.712101 1.346330 12 C 4.052363 3.010393 5.788333 2.423203 1.440328 13 C 4.016551 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439844 3.830028 15 C 3.745344 3.807491 5.653683 2.938094 5.021351 16 C 1.737269 4.195222 7.175796 2.927356 4.236829 17 C 1.715935 6.290641 9.527333 4.953485 5.854228 18 C 2.542637 6.303955 8.767377 4.042036 5.266851 19 C 8.187103 11.508039 12.167962 7.909058 9.045445 20 C 3.981206 7.579401 9.442993 4.702164 5.955631 21 C 4.702655 8.660634 10.779957 6.014861 6.926579 22 C 6.077075 9.883169 11.561195 6.894406 7.827729 23 C 6.762003 10.152055 11.140788 6.697970 7.882043 24 C 6.290519 9.251542 9.851675 5.549008 7.041919 25 C 4.973162 7.936316 8.932663 4.418851 6.031304 26 C 5.250955 2.377754 3.626516 2.353828 2.971195 27 C 6.422948 3.628301 2.350528 2.641934 3.577588 28 C 7.600969 4.084810 1.343788 4.028587 4.582850 29 C 7.841917 3.621063 2.353818 4.940723 5.064337 30 C 6.917148 2.347579 3.612445 4.792433 4.653294 31 C 5.584534 1.357130 4.071725 3.680850 3.646236 32 H 7.950040 6.917071 6.590178 4.692646 3.120632 33 H 6.755090 3.411733 4.766462 4.193433 2.135012 34 H 4.103585 4.773861 5.744244 0.976776 3.184120 35 H 2.854103 2.261191 6.240961 3.359509 4.114244 36 H 2.453039 7.201808 10.606800 6.015211 6.773024 37 H 4.428904 8.665773 11.306526 6.516446 7.169671 38 H 6.780367 10.743936 12.600889 7.913706 8.667932 39 H 7.116240 9.698038 9.693751 5.743779 7.382660 40 H 4.909278 7.322491 7.941118 3.581883 5.557743 41 H 6.564036 4.515820 2.594784 2.241728 3.684062 42 H 8.880977 4.509914 2.595691 5.985037 6.027197 43 H 7.355699 2.558906 4.512865 5.762481 5.393341 44 H 4.124473 2.311247 6.104769 3.362981 2.074409 45 H 3.460583 3.835984 6.737296 2.730094 2.041769 46 H 4.225123 4.648970 5.544245 2.590450 5.127828 47 H 3.521542 4.385085 6.631423 3.926340 5.936539 48 H 4.645031 3.482838 4.929887 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348832 0.000000 9 N 9.029090 11.077040 7.618972 0.000000 10 C 1.321310 1.358097 5.657655 9.762110 0.000000 11 C 2.204519 1.319944 5.597113 11.187985 2.084516 12 C 2.424593 3.593499 3.340504 9.959578 3.461156 13 C 3.273219 4.333060 2.940468 9.943084 4.231074 14 C 4.589386 5.835224 2.469042 10.024014 5.680775 15 C 5.696763 6.822404 3.159803 10.332142 6.695201 16 C 4.677206 6.377219 1.303263 8.881318 5.934408 17 C 5.943397 7.970655 2.304699 7.761209 7.263709 18 C 5.150929 7.275426 1.375945 6.857772 6.449189 19 C 8.095801 10.207917 6.473313 1.162879 8.917745 20 C 5.511331 7.742285 2.454619 5.390909 6.720190 21 C 6.393266 8.655135 3.724017 4.831616 7.565477 22 C 7.106709 9.356640 4.867432 3.508647 8.162126 23 C 7.044805 9.230738 5.076137 2.592529 7.992448 24 C 6.250232 8.375598 4.238422 3.511323 7.190646 25 C 5.433321 7.592224 2.857606 4.834383 6.514170 26 C 3.988631 4.244572 4.400543 11.270058 4.569791 27 C 4.324937 4.252575 5.167487 11.428362 4.621459 28 C 5.398122 4.793344 6.522824 12.739972 5.448410 29 C 6.099664 5.293824 7.193017 13.832572 6.152243 30 C 5.866548 5.283098 6.667066 13.710859 6.112840 31 C 4.880955 4.781061 5.333735 12.494646 5.373822 32 H 2.099694 2.149602 6.274295 9.437144 1.081367 33 H 3.231972 2.148492 6.090120 12.139938 3.144864 34 H 3.182519 4.908113 1.902352 8.094359 4.277832 35 H 5.081584 6.101702 3.318344 10.928126 6.122462 36 H 6.804456 8.862827 3.348067 7.720368 8.114268 37 H 6.752603 8.984414 4.064770 5.637614 7.959302 38 H 7.925839 10.163893 5.828669 3.486415 8.952651 39 H 6.529149 8.519974 4.881245 3.491907 7.336503 40 H 5.057357 7.087965 2.508650 5.651562 6.104461 41 H 4.100105 4.290298 4.914603 10.616404 4.393598 42 H 7.039234 6.003034 8.269765 14.831892 6.964410 43 H 6.670853 5.986892 7.427304 14.625821 6.902115 44 H 3.257206 3.977299 4.061076 10.898557 4.124785 45 H 2.509434 4.196489 2.737833 9.140751 3.748456 46 H 5.573921 6.819374 2.963686 9.587288 6.547158 47 H 6.605473 7.829789 3.475025 10.541231 7.670731 48 H 6.033842 6.809997 4.161062 11.277632 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952258 2.506223 1.501652 2.481448 17 C 7.152577 4.730156 4.783380 3.914721 4.694301 18 C 6.595223 4.327884 4.230247 3.663205 4.348723 19 C 10.230343 8.882764 8.860128 8.893531 9.232960 20 C 7.284068 5.294500 5.230217 4.917838 5.467516 21 C 8.259724 6.318193 6.466223 6.131149 6.767434 22 C 9.124398 7.394789 7.527900 7.325644 7.875345 23 C 9.120621 7.595170 7.562612 7.517965 7.907182 24 C 8.244769 6.768520 6.539466 6.571777 6.834380 25 C 7.283697 5.577558 5.289786 5.211591 5.526855 26 C 3.187779 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632796 3.691468 28 C 4.168900 4.687580 3.803897 4.786315 4.704177 29 C 4.503641 5.044316 4.345677 5.136568 5.145629 30 C 4.233923 4.364590 3.844057 4.426537 4.674101 31 C 3.585340 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156849 6.582598 7.538696 33 H 1.080761 2.852962 3.508404 4.808384 5.814939 34 H 4.295604 2.645908 1.921543 2.493253 3.074591 35 H 4.885642 2.750797 2.170792 1.093454 2.159325 36 H 8.073349 5.684221 5.842371 4.953421 5.699919 37 H 8.504942 6.461483 6.755483 6.299476 7.055878 38 H 9.958038 8.250110 8.488258 8.260482 8.862087 39 H 8.496013 7.238720 6.887857 7.048131 7.168482 40 H 6.745929 5.109803 4.582077 4.582224 4.738112 41 H 3.809769 3.794614 2.720035 3.876127 3.841093 42 H 5.328227 6.089081 5.429933 6.190918 6.118173 43 H 4.911557 5.047596 4.693957 5.099722 5.387772 44 H 2.743724 1.090947 2.192590 2.822932 4.235047 45 H 3.313023 1.091353 2.182444 2.746398 4.181842 46 H 5.960960 4.205223 2.766984 2.164609 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093167 48 H 5.768577 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217204 6.712440 27 C 4.871202 7.219547 6.525796 10.442680 7.322251 28 C 6.131966 8.520191 7.885139 11.776861 8.707323 29 C 6.577224 8.976024 8.528787 12.829394 9.503761 30 C 5.863392 8.196856 7.934523 12.654993 9.048683 31 C 4.511669 6.824615 6.573914 11.416458 7.715002 32 H 6.717562 7.858986 6.955267 8.688574 7.011053 33 H 5.681828 7.573860 7.147676 11.152994 7.986330 34 H 2.438424 4.158147 3.134371 7.031790 3.726188 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824678 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174063 5.882001 4.631239 2.673055 3.409293 40 H 3.762712 4.024656 2.679261 4.596059 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645508 10.047785 9.609155 13.845687 10.576906 43 H 6.507027 8.756778 8.636388 13.551736 9.826343 44 H 3.372592 5.092169 4.961934 9.806319 6.069305 45 H 2.548820 3.861793 3.477729 8.049276 4.410259 46 H 2.756493 4.803650 4.175086 8.525122 5.056950 47 H 2.704896 4.535585 4.423419 9.433454 5.598573 48 H 3.435119 5.728402 5.400113 10.195727 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007545 8.961580 7.862372 6.660556 27 C 8.639134 9.535590 9.288873 8.078747 7.007693 28 C 10.025497 10.920466 10.649300 9.419000 8.374428 29 C 10.786262 11.782324 11.638442 10.462433 9.334673 30 C 10.268268 11.367150 11.386866 10.303464 9.083359 31 C 8.911382 10.036438 10.117919 9.085112 7.830566 32 H 7.761436 8.185179 7.909311 7.165209 6.686183 33 H 8.994892 9.944516 9.993475 9.095106 8.052681 34 H 5.046316 5.933759 5.780069 4.672029 3.486325 35 H 6.797129 8.063771 8.385360 7.525353 6.151708 36 H 2.940125 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190150 8.970359 8.591797 7.330644 6.363149 42 H 11.865150 12.848926 12.675958 11.480413 10.375947 43 H 10.999976 12.151719 12.254728 11.216856 9.963312 44 H 7.014832 8.169440 8.490477 7.730026 6.501682 45 H 5.329028 6.429457 6.741459 6.042612 4.859313 46 H 6.421429 7.399885 7.262376 6.094707 4.867637 47 H 6.813355 7.961421 8.092913 7.109050 5.797981 48 H 7.821818 8.914315 8.894379 7.769385 6.492920 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541920 5.454287 6.250315 7.045513 7.114154 33 H 3.003863 3.439701 3.809148 3.825687 3.427337 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272078 8.294959 9.591128 10.017105 9.193429 37 H 8.274169 9.081178 10.453936 11.100060 10.457237 38 H 9.982904 10.554111 11.939678 12.772536 12.313102 39 H 8.090880 8.121501 9.406838 10.543291 10.526768 40 H 5.850885 6.085929 7.431119 8.438506 8.276086 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887287 4.937919 4.012282 45 H 3.452594 4.467016 5.684713 6.104646 5.407506 46 H 3.330280 3.687994 4.792464 5.498565 5.264550 47 H 4.011964 4.752239 5.686138 6.010541 5.442428 48 H 2.666319 3.208604 3.972330 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413209 0.000000 33 H 2.985630 4.160225 0.000000 34 H 4.430154 4.904165 4.871777 0.000000 35 H 2.818475 7.099684 4.746419 3.496035 0.000000 36 H 7.823064 8.658706 8.503193 5.196764 5.216680 37 H 9.077268 8.223431 9.177927 5.574815 6.812904 38 H 10.968048 8.931132 10.784776 6.955779 8.937268 39 H 9.386359 7.220461 9.367258 4.969290 8.062792 40 H 7.080896 6.347640 7.469324 2.716922 5.603332 41 H 3.370826 5.078892 4.003755 3.170886 4.529640 42 H 3.392104 7.810188 4.588064 6.932725 6.068786 43 H 2.137154 7.923248 3.976924 6.554194 4.568836 44 H 2.783450 5.160957 2.709671 3.634152 2.581675 45 H 4.090474 4.596336 3.803750 2.544768 3.047872 46 H 4.263417 7.280271 6.127760 2.638602 3.063296 47 H 4.439473 8.510901 6.752209 3.891695 2.521595 48 H 3.086874 7.768240 5.615349 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743712 10.009862 7.271400 5.399486 42 H 11.085380 12.184619 13.843448 11.519450 9.460382 43 H 9.704462 11.105267 13.066684 11.492361 9.196626 44 H 5.979349 7.016386 8.971318 8.255871 6.075081 45 H 4.761630 5.419015 7.242102 6.629217 4.570219 46 H 5.819868 6.867585 8.431888 6.314243 3.971999 47 H 5.435429 7.015246 8.902930 7.514365 5.115274 48 H 6.733475 8.114481 9.912034 8.024173 5.638484 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933768 4.492468 0.000000 45 H 4.541884 7.159916 6.058753 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760913 4.392314 47 H 4.919926 6.935397 6.024054 4.927444 4.838896 48 H 3.562829 5.198340 4.597861 4.426218 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694604416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150835073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2977. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2452 2389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3121 755. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000316 -0.000003344 -0.000002281 2 9 -0.000000355 -0.000001502 -0.000001005 3 9 0.000002532 0.000003091 0.000001527 4 8 0.000000643 0.000000844 0.000000521 5 7 -0.000001764 0.000000467 0.000000795 6 7 -0.000002557 0.000001695 0.000001849 7 7 -0.000002678 0.000002067 0.000001946 8 7 0.000000400 -0.000000974 -0.000000809 9 7 -0.000000300 0.000001643 0.000001203 10 6 -0.000002984 0.000002357 0.000002542 11 6 -0.000002726 0.000001783 0.000001950 12 6 -0.000001386 -0.000000490 0.000000055 13 6 0.000000178 -0.000000079 -0.000000081 14 6 0.000000895 -0.000001311 -0.000001066 15 6 0.000002537 -0.000001071 -0.000001370 16 6 0.000000456 -0.000001651 -0.000001268 17 6 -0.000000539 -0.000002730 -0.000001792 18 6 -0.000000090 -0.000001683 -0.000001237 19 6 -0.000000154 0.000001093 0.000000908 20 6 -0.000000166 -0.000000927 -0.000000593 21 6 -0.000001028 -0.000001390 -0.000000725 22 6 -0.000001028 -0.000000745 -0.000000249 23 6 -0.000000254 0.000000420 0.000000338 24 6 0.000000609 0.000000920 0.000000457 25 6 0.000000654 0.000000251 -0.000000000 26 6 0.000000691 0.000000316 0.000000051 27 6 0.000001423 0.000001536 0.000000711 28 6 0.000001776 0.000001952 0.000000921 29 6 0.000001473 0.000001228 0.000000485 30 6 0.000000727 0.000000036 -0.000000142 31 6 0.000000343 -0.000000382 -0.000000349 32 1 -0.000003142 0.000003135 0.000003003 33 1 -0.000002208 0.000000962 0.000001228 34 1 0.000000496 0.000000593 0.000000099 35 1 0.000000495 -0.000001999 -0.000001528 36 1 -0.000000933 -0.000003519 -0.000002205 37 1 -0.000001668 -0.000002279 -0.000001203 38 1 -0.000001686 -0.000001125 -0.000000358 39 1 0.000001240 0.000001820 0.000000977 40 1 0.000001271 0.000000634 0.000000144 41 1 0.000001691 0.000002130 0.000001064 42 1 0.000001779 0.000001584 0.000000664 43 1 0.000000451 -0.000000566 -0.000000507 44 1 -0.000001847 -0.000001016 -0.000000241 45 1 -0.000001805 -0.000000729 -0.000000078 46 1 0.000002947 -0.000000326 -0.000000975 47 1 0.000002993 -0.000001903 -0.000002085 48 1 0.000002914 -0.000000816 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001493 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 0.000000052 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= -3.82D-11 DEPred=-9.71D-12 R= 3.94D+00 Trust test= 3.94D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.54560596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00000 0.00000 1.24104 D6 -0.87300 0.00000 0.00000 0.00000 0.00000 -0.87300 D7 -2.97822 0.00000 0.00000 0.00000 0.00000 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00001 -0.00001 0.01010 D9 3.05678 -0.00000 0.00000 -0.00001 -0.00001 3.05678 D10 -0.01234 0.00000 0.00000 0.00001 0.00001 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04851 0.00000 0.00000 0.00001 0.00001 -3.04850 D13 0.09834 -0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00001 -0.00001 -1.57562 D15 2.56756 -0.00000 0.00000 -0.00001 -0.00001 2.56755 D16 0.51698 -0.00000 0.00000 -0.00001 -0.00001 0.51697 D17 1.45053 0.00000 0.00000 -0.00001 -0.00001 1.45052 D18 -0.68948 0.00000 0.00000 -0.00001 -0.00001 -0.68949 D19 -2.74006 0.00000 0.00000 -0.00001 -0.00001 -2.74007 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12896 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00001 -0.00001 0.00847 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.10098 D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.018454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974789 6.693970 2 9 0 -2.038127 10.787588 2.824716 3 9 0 2.440939 9.512464 0.035163 4 8 0 1.047965 8.396770 4.481098 5 7 0 1.087949 11.138983 5.108311 6 7 0 2.083361 10.848630 5.971078 7 7 0 2.747620 12.428214 4.491606 8 7 0 -0.526357 7.362088 6.472248 9 7 0 3.815198 4.285626 11.925231 10 6 0 3.051663 11.648959 5.561535 11 6 0 1.503451 12.072345 4.231501 12 6 0 -0.148077 10.400036 5.135557 13 6 0 -0.088708 9.166192 4.191893 14 6 0 -1.387574 8.313195 4.362778 15 6 0 -1.368405 7.090120 3.438879 16 6 0 -1.515885 7.867164 5.790906 17 6 0 -2.201039 7.295007 8.054202 18 6 0 -0.886084 7.039121 7.760469 19 6 0 3.019303 4.756731 11.220320 20 6 0 0.115069 6.461041 8.663559 21 6 0 -0.087282 6.431114 10.051185 22 6 0 0.859979 5.870680 10.893295 23 6 0 2.038731 5.334196 10.354921 24 6 0 2.256674 5.368008 8.970770 25 6 0 1.300302 5.927608 8.137032 26 6 0 0.048403 9.649377 2.757045 27 6 0 1.189586 9.340263 2.017445 28 6 0 1.330593 9.824673 0.724672 29 6 0 0.366467 10.621251 0.122429 30 6 0 -0.777359 10.936648 0.850034 31 6 0 -0.915590 10.450053 2.140770 32 1 0 4.011464 11.675315 6.058969 33 1 0 0.873597 12.455468 3.441219 34 1 0 0.878915 7.970455 5.343519 35 1 0 -2.246654 8.942986 4.115821 36 1 0 -2.738718 7.101017 8.971619 37 1 0 -0.983924 6.867214 10.480747 38 1 0 0.701017 5.852552 11.966628 39 1 0 3.171268 4.953737 8.558870 40 1 0 1.460928 5.950260 7.064514 41 1 0 1.965237 8.729725 2.462905 42 1 0 0.512647 10.983703 -0.889366 43 1 0 -1.563616 11.555348 0.430269 44 1 0 -0.969558 11.061137 4.855773 45 1 0 -0.295174 10.072932 6.166292 46 1 0 -0.483394 6.483234 3.642197 47 1 0 -2.259517 6.476105 3.593538 48 1 0 -1.340549 7.402893 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629170 4.240705 4.790771 0.000000 5 N 5.404237 3.887240 5.496633 2.813313 0.000000 6 N 5.880673 5.185555 6.094940 3.050198 1.348895 7 N 7.594311 5.326682 5.334373 4.375097 2.190194 8 N 2.554237 5.227235 7.407093 2.741119 4.327961 9 N 9.347171 12.623641 13.060710 8.942830 10.043744 10 C 7.166394 5.842781 5.956373 3.969746 2.078860 11 C 6.565025 4.021494 5.004111 3.712091 1.346330 12 C 4.052361 3.010393 5.788334 2.423202 1.440328 13 C 4.016550 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439843 3.830028 15 C 3.745344 3.807492 5.653683 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927354 4.236825 17 C 1.715935 6.290642 9.527332 4.953481 5.854218 18 C 2.542637 6.303956 8.767375 4.042033 5.266841 19 C 8.187103 11.508041 12.167959 7.909056 9.045437 20 C 3.981205 7.579403 9.442991 4.702161 5.955621 21 C 4.702655 8.660630 10.779949 6.014853 6.926557 22 C 6.077075 9.883166 11.561187 6.894399 7.827709 23 C 6.762003 10.152056 11.140785 6.697968 7.882034 24 C 6.290518 9.251549 9.851677 5.549012 7.041922 25 C 4.973161 7.936323 8.932666 4.418856 6.031308 26 C 5.250955 2.377754 3.626516 2.353828 2.971201 27 C 6.422947 3.628301 2.350528 2.641935 3.577593 28 C 7.600969 4.084809 1.343788 4.028588 4.582857 29 C 7.841918 3.621063 2.353818 4.940723 5.064346 30 C 6.917149 2.347579 3.612445 4.792433 4.653304 31 C 5.584535 1.357130 4.071725 3.680850 3.646244 32 H 7.950024 6.917081 6.590198 4.692639 3.120632 33 H 6.755096 3.411749 4.766451 4.193421 2.135012 34 H 4.103580 4.773861 5.744245 0.976776 3.184115 35 H 2.854103 2.261193 6.240962 3.359508 4.114246 36 H 2.453039 7.201809 10.606798 6.015207 6.773013 37 H 4.428905 8.665765 11.306513 6.516433 7.169639 38 H 6.780368 10.743931 12.600878 7.913696 8.667905 39 H 7.116239 9.698048 9.693758 5.743789 7.382672 40 H 4.909277 7.322501 7.941127 3.581898 5.557760 41 H 6.564035 4.515821 2.594784 2.241729 3.684064 42 H 8.880978 4.509914 2.595691 5.985038 6.027207 43 H 7.355701 2.558905 4.512865 5.762481 5.393351 44 H 4.124479 2.311246 6.104766 3.362980 2.074409 45 H 3.460574 3.835981 6.737298 2.730096 2.041768 46 H 4.225124 4.648971 5.544245 2.590451 5.127827 47 H 3.521543 4.385087 6.631424 3.926340 5.936539 48 H 4.645032 3.482840 4.929888 3.325335 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383808 6.348818 0.000000 9 N 9.029076 11.077015 7.618973 0.000000 10 C 1.321310 1.358097 5.657639 9.762085 0.000000 11 C 2.204520 1.319944 5.597106 11.187970 2.084516 12 C 2.424593 3.593499 3.340505 9.959581 3.461156 13 C 3.273222 4.333056 2.940467 9.943085 4.231073 14 C 4.589385 5.835221 2.469041 10.024014 5.680772 15 C 5.696764 6.822400 3.159801 10.332140 6.695198 16 C 4.677197 6.377211 1.303263 8.881318 5.934397 17 C 5.943376 7.970641 2.304699 7.761208 7.263688 18 C 5.150911 7.275410 1.375945 6.857772 6.449168 19 C 8.095786 10.207892 6.473313 1.162879 8.917718 20 C 5.511312 7.742265 2.454619 5.390909 6.720166 21 C 6.393231 8.655102 3.724015 4.831616 7.565437 22 C 7.106677 9.356605 4.867430 3.508648 8.162086 23 C 7.044789 9.230714 5.076138 2.592529 7.992422 24 C 6.250233 8.375587 4.238423 3.511323 7.190636 25 C 5.433322 7.592215 2.857608 4.834383 6.514162 26 C 3.988643 4.244574 4.400542 11.270058 4.569799 27 C 4.324953 4.252573 5.167485 11.428360 4.621469 28 C 5.398141 4.793348 6.522823 12.739970 5.448426 29 C 6.099682 5.293836 7.193016 13.832571 6.152262 30 C 5.866563 5.283113 6.667066 13.710860 6.112858 31 C 4.880967 4.781073 5.333736 12.494647 5.373835 32 H 2.099694 2.149602 6.274276 9.437111 1.081367 33 H 3.231973 2.148492 6.090117 12.139926 3.144864 34 H 3.182517 4.908098 1.902348 8.094360 4.277822 35 H 5.081583 6.101704 3.318345 10.928126 6.122462 36 H 6.804432 8.862813 3.348067 7.720367 8.114244 37 H 6.752556 8.984372 4.064767 5.637615 7.959251 38 H 7.925799 10.163851 5.828667 3.486415 8.952602 39 H 6.529163 8.519972 4.881247 3.491906 7.336506 40 H 5.057376 7.087970 2.508653 5.651563 6.104470 41 H 4.100121 4.290288 4.914601 10.616402 4.393604 42 H 7.039253 6.003047 8.269764 14.831891 6.964431 43 H 6.670867 5.986911 7.427305 14.625822 6.902134 44 H 3.257205 3.977302 4.061082 10.898564 4.124785 45 H 2.509431 4.196489 2.737833 9.140758 3.748454 46 H 5.573921 6.819364 2.963683 9.587285 6.547152 47 H 6.605472 7.829785 3.475023 10.541227 7.670727 48 H 6.033847 6.809996 4.161061 11.277629 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744099 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481447 17 C 7.152569 4.730153 4.783378 3.914721 4.694301 18 C 6.595214 4.327883 4.230245 3.663204 4.348721 19 C 10.230328 8.882767 8.860128 8.893531 9.232958 20 C 7.284057 5.294500 5.230217 4.917838 5.467515 21 C 8.259700 6.318184 6.466217 6.131147 6.767434 22 C 9.124375 7.394782 7.527895 7.325642 7.875344 23 C 9.120606 7.595172 7.562613 7.517964 7.907180 24 C 8.244766 6.768531 6.539472 6.571778 6.834376 25 C 7.283697 5.577569 5.289792 5.211593 5.526851 26 C 3.187783 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554586 2.528351 3.632796 3.691468 28 C 4.168904 4.687581 3.803897 4.786315 4.704177 29 C 4.503651 5.044317 4.345678 5.136569 5.145630 30 C 4.233936 4.364591 3.844057 4.426538 4.674102 31 C 3.585352 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447562 5.156849 6.582593 7.538692 33 H 1.080761 2.852963 3.508401 4.808387 5.814940 34 H 4.295595 2.645908 1.921542 2.493251 3.074588 35 H 4.885648 2.750797 2.170792 1.093454 2.159325 36 H 8.073340 5.684217 5.842370 4.953421 5.699920 37 H 8.504910 6.461465 6.755471 6.299471 7.055878 38 H 9.958008 8.250098 8.488250 8.260479 8.862087 39 H 8.496018 7.238736 6.887867 7.048134 7.168477 40 H 6.745940 5.109823 4.582090 4.582228 4.738105 41 H 3.809762 3.794615 2.720035 3.876126 3.841093 42 H 5.328237 6.089082 5.429933 6.190919 6.118174 43 H 4.911573 5.047596 4.693957 5.099723 5.387774 44 H 2.743726 1.090947 2.192590 2.822936 4.235050 45 H 3.313023 1.091353 2.182444 2.746394 4.181839 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508134 2.174146 1.093167 48 H 5.768581 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217204 6.712439 27 C 4.871201 7.219546 6.525794 10.442679 7.322249 28 C 6.131966 8.520190 7.885138 11.776859 8.707321 29 C 6.577224 8.976024 8.528786 12.829393 9.503760 30 C 5.863393 8.196856 7.934523 12.654993 9.048683 31 C 4.511670 6.824615 6.573914 11.416459 7.715002 32 H 6.717548 7.858960 6.955241 8.688540 7.011022 33 H 5.681829 7.573860 7.147672 11.152982 7.986323 34 H 2.438420 4.158143 3.134367 7.031790 3.726185 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892628 7.118909 6.249188 9.674092 6.856979 42 H 7.645508 10.047785 9.609154 13.845686 10.576905 43 H 6.507028 8.756779 8.636388 13.551736 9.826343 44 H 3.372597 5.092173 4.961939 9.806325 6.069311 45 H 2.548816 3.861786 3.477727 8.049283 4.410260 46 H 2.756492 4.803651 4.175085 8.525119 5.056948 47 H 2.704896 4.535586 4.423417 9.433451 5.598571 48 H 3.435119 5.728402 5.400112 10.195725 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007539 8.961580 7.862376 6.660561 27 C 8.639127 9.535584 9.288871 8.078751 7.007697 28 C 10.025490 10.920459 10.649298 9.419004 8.374432 29 C 10.786256 11.782318 11.638441 10.462437 9.334677 30 C 10.268263 11.367145 11.386866 10.303469 9.083364 31 C 8.911377 10.036434 10.117919 9.085117 7.830572 32 H 7.761388 8.185130 7.909277 7.165193 6.686171 33 H 8.994875 9.944498 9.993464 9.095105 8.052682 34 H 5.046308 5.933753 5.780068 4.672034 3.486331 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190142 8.970351 8.591794 7.330647 6.363153 42 H 11.865144 12.848920 12.675956 11.480416 10.375952 43 H 10.999971 12.151715 12.254728 11.216861 9.963317 44 H 7.014829 8.169438 8.490482 7.730039 6.501696 45 H 5.329020 6.429452 6.741465 6.042627 4.859328 46 H 6.421429 7.399885 7.262374 6.094702 4.867632 47 H 6.813357 7.961423 8.092910 7.109043 5.797974 48 H 7.821817 8.914314 8.894377 7.769382 6.492917 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541930 5.454299 6.250334 7.045534 7.114173 33 H 3.003862 3.439692 3.809141 3.825689 3.427347 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272077 8.294958 9.591128 10.017105 9.193429 37 H 8.274158 9.081167 10.453925 11.100049 10.457227 38 H 9.982895 10.554102 11.939669 12.772527 12.313094 39 H 8.090889 8.121509 9.406846 10.543299 10.526777 40 H 5.850896 6.085939 7.431128 8.438516 8.276096 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937915 4.012279 45 H 3.452595 4.467018 5.684715 6.104646 5.407505 46 H 3.330280 3.687994 4.792464 5.498565 5.264550 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666320 3.208605 3.972331 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413222 0.000000 33 H 2.985640 4.160225 0.000000 34 H 4.430153 4.904154 4.871767 0.000000 35 H 2.818476 7.099682 4.746428 3.496032 0.000000 36 H 7.823065 8.658677 8.503193 5.196759 5.216680 37 H 9.077258 8.223372 9.177903 5.574802 6.812899 38 H 10.968041 8.931073 10.784752 6.955770 8.937266 39 H 9.386368 7.220460 9.367263 4.969301 8.062795 40 H 7.080907 6.347646 7.469335 2.716938 5.603336 41 H 3.370826 5.078900 4.003740 3.170886 4.529640 42 H 3.392104 7.810212 4.588066 6.932725 6.068787 43 H 2.137154 7.923268 3.976939 6.554193 4.568837 44 H 2.783447 5.160957 2.709676 3.634153 2.581679 45 H 4.090473 4.596334 3.803751 2.544770 3.047866 46 H 4.263418 7.280264 6.127756 2.638599 3.063296 47 H 4.439474 8.510895 6.752212 3.891692 2.521596 48 H 3.086876 7.768242 5.615352 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326248 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743699 10.009851 7.271408 5.399496 42 H 11.085381 12.184608 13.843438 11.519458 9.460392 43 H 9.704463 11.105258 13.066677 11.492369 9.196635 44 H 5.979354 7.016375 8.971312 8.255889 6.075103 45 H 4.761622 5.418996 7.242092 6.629239 4.570244 46 H 5.819869 6.867585 8.431889 6.314237 3.971991 47 H 5.435431 7.015251 8.902933 7.514356 5.115262 48 H 6.733476 8.114480 9.912034 8.024170 5.638479 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933764 4.492465 0.000000 45 H 4.541887 7.159916 6.058751 1.774487 0.000000 46 H 3.526081 6.463852 6.099976 4.760916 4.392313 47 H 4.919926 6.935399 6.024056 4.927448 4.838891 48 H 3.562830 5.198341 4.597863 4.426220 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696179647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152410417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2254 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3270 2987. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000227 -0.000003141 -0.000002123 2 9 -0.000000396 -0.000001538 -0.000000965 3 9 0.000002477 0.000003094 0.000001558 4 8 0.000000803 0.000000906 0.000000271 5 7 -0.000002471 0.000001076 0.000001354 6 7 -0.000002223 0.000001131 0.000001344 7 7 -0.000003100 0.000002691 0.000002841 8 7 0.000000448 -0.000001044 -0.000000734 9 7 -0.000000256 0.000001668 0.000001234 10 6 -0.000002709 0.000002462 0.000002251 11 6 -0.000002008 0.000000793 0.000001061 12 6 -0.000001559 -0.000000220 0.000000189 13 6 0.000000314 -0.000000095 -0.000000141 14 6 0.000000846 -0.000001291 -0.000001187 15 6 0.000002545 -0.000001042 -0.000001397 16 6 0.000000216 -0.000001775 -0.000001361 17 6 -0.000000511 -0.000002955 -0.000001926 18 6 -0.000000160 -0.000001512 -0.000000964 19 6 -0.000000197 0.000001024 0.000000887 20 6 -0.000000183 -0.000000893 -0.000000589 21 6 -0.000001001 -0.000001407 -0.000000765 22 6 -0.000001138 -0.000000708 -0.000000265 23 6 -0.000000223 0.000000441 0.000000343 24 6 0.000000628 0.000000938 0.000000431 25 6 0.000000596 0.000000281 0.000000024 26 6 0.000000700 0.000000375 0.000000113 27 6 0.000001435 0.000001521 0.000000720 28 6 0.000001842 0.000001942 0.000000893 29 6 0.000001457 0.000001221 0.000000503 30 6 0.000000748 0.000000046 -0.000000170 31 6 0.000000371 -0.000000334 -0.000000364 32 1 -0.000003218 0.000003146 0.000003009 33 1 -0.000002264 0.000000897 0.000001209 34 1 0.000000617 0.000000427 0.000000338 35 1 0.000000436 -0.000001997 -0.000001512 36 1 -0.000000912 -0.000003529 -0.000002290 37 1 -0.000001650 -0.000002322 -0.000001192 38 1 -0.000001688 -0.000001144 -0.000000353 39 1 0.000001272 0.000001830 0.000000969 40 1 0.000001309 0.000000653 0.000000112 41 1 0.000001693 0.000002113 0.000001079 42 1 0.000001781 0.000001577 0.000000664 43 1 0.000000440 -0.000000562 -0.000000507 44 1 -0.000001915 -0.000001036 -0.000000241 45 1 -0.000001834 -0.000000715 -0.000000002 46 1 0.000002965 -0.000000317 -0.000000961 47 1 0.000002985 -0.000001884 -0.000002077 48 1 0.000002919 -0.000000793 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000058 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 3.14D-11 DEPred=-1.02D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-8.04139974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 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1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -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 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.213945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974793 6.693973 2 9 0 -2.038123 10.787591 2.824721 3 9 0 2.440939 9.512458 0.035163 4 8 0 1.047967 8.396765 4.481098 5 7 0 1.087954 11.138985 5.108303 6 7 0 2.083378 10.848630 5.971055 7 7 0 2.747609 12.428232 4.491590 8 7 0 -0.526358 7.362088 6.472252 9 7 0 3.815193 4.285621 11.925235 10 6 0 3.051669 11.648970 5.561509 11 6 0 1.503442 12.072352 4.231491 12 6 0 -0.148070 10.400035 5.135559 13 6 0 -0.088705 9.166190 4.191895 14 6 0 -1.387573 8.313196 4.362781 15 6 0 -1.368407 7.090122 3.438881 16 6 0 -1.515885 7.867165 5.790909 17 6 0 -2.201042 7.295006 8.054204 18 6 0 -0.886086 7.039120 7.760472 19 6 0 3.019299 4.756726 11.220324 20 6 0 0.115066 6.461039 8.663562 21 6 0 -0.087292 6.431096 10.051187 22 6 0 0.859968 5.870661 10.893297 23 6 0 2.038727 5.334192 10.354925 24 6 0 2.256678 5.368019 8.970775 25 6 0 1.300306 5.927620 8.137037 26 6 0 0.048405 9.649376 2.757048 27 6 0 1.189587 9.340260 2.017447 28 6 0 1.330593 9.824670 0.724673 29 6 0 0.366469 10.621250 0.122432 30 6 0 -0.777355 10.936649 0.850038 31 6 0 -0.915587 10.450054 2.140774 32 1 0 4.011475 11.675330 6.058934 33 1 0 0.873578 12.455474 3.441217 34 1 0 0.878919 7.970451 5.343520 35 1 0 -2.246652 8.942990 4.115825 36 1 0 -2.738722 7.101015 8.971620 37 1 0 -0.983940 6.867184 10.480748 38 1 0 0.701000 5.852521 11.966629 39 1 0 3.171277 4.953759 8.558876 40 1 0 1.460939 5.950283 7.064521 41 1 0 1.965237 8.729720 2.462906 42 1 0 0.512649 10.983702 -0.889364 43 1 0 -1.563612 11.555351 0.430273 44 1 0 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6.290642 9.527333 4.953485 5.854229 18 C 2.542637 6.303956 8.767377 4.042037 5.266852 19 C 8.187103 11.508040 12.167962 7.909058 9.045448 20 C 3.981206 7.579402 9.442993 4.702165 5.955633 21 C 4.702655 8.660634 10.779957 6.014862 6.926581 22 C 6.077075 9.883169 11.561194 6.894406 7.827731 23 C 6.762003 10.152055 11.140788 6.697970 7.882045 24 C 6.290519 9.251543 9.851674 5.549008 7.041921 25 C 4.973162 7.936317 8.932663 4.418851 6.031306 26 C 5.250955 2.377754 3.626516 2.353828 2.971194 27 C 6.422948 3.628301 2.350528 2.641934 3.577587 28 C 7.600969 4.084810 1.343788 4.028587 4.582849 29 C 7.841917 3.621063 2.353818 4.940723 5.064335 30 C 6.917148 2.347579 3.612445 4.792432 4.653293 31 C 5.584534 1.357130 4.071725 3.680850 3.646235 32 H 7.950042 6.917069 6.590175 4.692647 3.120632 33 H 6.755088 3.411730 4.766463 4.193433 2.135012 34 H 4.103585 4.773862 5.744244 0.976776 3.184121 35 H 2.854103 2.261192 6.240961 3.359509 4.114244 36 H 2.453039 7.201808 10.606799 6.015211 6.773024 37 H 4.428904 8.665774 11.306525 6.516446 7.169672 38 H 6.780367 10.743937 12.600889 7.913706 8.667933 39 H 7.116240 9.698039 9.693751 5.743780 7.382662 40 H 4.909278 7.322491 7.941118 3.581884 5.557745 41 H 6.564036 4.515821 2.594784 2.241727 3.684061 42 H 8.880977 4.509914 2.595691 5.985037 6.027196 43 H 7.355699 2.558905 4.512865 5.762481 5.393340 44 H 4.124472 2.311248 6.104771 3.362981 2.074409 45 H 3.460583 3.835986 6.737295 2.730093 2.041769 46 H 4.225124 4.648971 5.544245 2.590450 5.127828 47 H 3.521543 4.385085 6.631423 3.926340 5.936539 48 H 4.645031 3.482838 4.929887 3.325333 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383822 6.348834 0.000000 9 N 9.029094 11.077045 7.618973 0.000000 10 C 1.321310 1.358097 5.657657 9.762115 0.000000 11 C 2.204519 1.319944 5.597114 11.187988 2.084516 12 C 2.424593 3.593499 3.340504 9.959579 3.461156 13 C 3.273218 4.333060 2.940468 9.943084 4.231074 14 C 4.589387 5.835224 2.469042 10.024014 5.680775 15 C 5.696763 6.822404 3.159803 10.332142 6.695201 16 C 4.677208 6.377220 1.303263 8.881318 5.934410 17 C 5.943400 7.970656 2.304699 7.761209 7.263711 18 C 5.150932 7.275429 1.375945 6.857772 6.449192 19 C 8.095805 10.207922 6.473313 1.162879 8.917750 20 C 5.511334 7.742288 2.454619 5.390909 6.720194 21 C 6.393269 8.655138 3.724016 4.831616 7.565481 22 C 7.106713 9.356643 4.867432 3.508648 8.162130 23 C 7.044809 9.230743 5.076138 2.592529 7.992453 24 C 6.250236 8.375603 4.238422 3.511323 7.190651 25 C 5.433325 7.592228 2.857606 4.834383 6.514174 26 C 3.988630 4.244570 4.400543 11.270059 4.569789 27 C 4.324934 4.252574 5.167487 11.428362 4.621457 28 C 5.398120 4.793342 6.522824 12.739972 5.448408 29 C 6.099661 5.293822 7.193017 13.832573 6.152240 30 C 5.866546 5.283095 6.667067 13.710860 6.112838 31 C 4.880954 4.781059 5.333736 12.494647 5.373821 32 H 2.099694 2.149602 6.274298 9.437151 1.081367 33 H 3.231972 2.148492 6.090121 12.139941 3.144864 34 H 3.182520 4.908115 1.902353 8.094360 4.277834 35 H 5.081585 6.101701 3.318344 10.928126 6.122462 36 H 6.804458 8.862829 3.348067 7.720369 8.114270 37 H 6.752606 8.984416 4.064770 5.637615 7.959305 38 H 7.925842 10.163896 5.828669 3.486416 8.952655 39 H 6.529153 8.519979 4.881245 3.491907 7.336509 40 H 5.057361 7.087970 2.508650 5.651563 6.104466 41 H 4.100103 4.290298 4.914602 10.616404 4.393597 42 H 7.039232 6.003031 8.269765 14.831893 6.964407 43 H 6.670851 5.986889 7.427305 14.625822 6.902113 44 H 3.257207 3.977299 4.061075 10.898557 4.124785 45 H 2.509435 4.196489 2.737833 9.140750 3.748456 46 H 5.573921 6.819375 2.963685 9.587288 6.547159 47 H 6.605473 7.829789 3.475024 10.541231 7.670732 48 H 6.033841 6.809996 4.161062 11.277631 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744097 2.547243 1.563285 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952258 2.506223 1.501652 2.481448 17 C 7.152577 4.730156 4.783380 3.914721 4.694301 18 C 6.595224 4.327884 4.230247 3.663205 4.348723 19 C 10.230346 8.882765 8.860128 8.893531 9.232960 20 C 7.284070 5.294500 5.230217 4.917838 5.467516 21 C 8.259725 6.318193 6.466223 6.131149 6.767434 22 C 9.124400 7.394789 7.527900 7.325644 7.875345 23 C 9.120623 7.595171 7.562613 7.517965 7.907182 24 C 8.244771 6.768521 6.539466 6.571777 6.834379 25 C 7.283700 5.577558 5.289786 5.211591 5.526854 26 C 3.187778 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632796 3.691468 28 C 4.168899 4.687580 3.803897 4.786315 4.704177 29 C 4.503639 5.044317 4.345678 5.136568 5.145629 30 C 4.233920 4.364590 3.844057 4.426538 4.674101 31 C 3.585338 3.091978 2.557174 3.118693 3.630327 32 H 3.128483 4.447563 5.156849 6.582599 7.538697 33 H 1.080761 2.852962 3.508403 4.808383 5.814938 34 H 4.295605 2.645908 1.921543 2.493253 3.074590 35 H 4.885641 2.750797 2.170792 1.093454 2.159325 36 H 8.073349 5.684221 5.842371 4.953421 5.699919 37 H 8.504943 6.461482 6.755483 6.299476 7.055878 38 H 9.958040 8.250110 8.488258 8.260482 8.862087 39 H 8.496016 7.238720 6.887857 7.048131 7.168482 40 H 6.745931 5.109803 4.582077 4.582224 4.738111 41 H 3.809768 3.794614 2.720035 3.876126 3.841093 42 H 5.328225 6.089082 5.429933 6.190918 6.118173 43 H 4.911554 5.047597 4.693958 5.099723 5.387773 44 H 2.743724 1.090947 2.192590 2.822932 4.235046 45 H 3.313023 1.091353 2.182444 2.746398 4.181842 46 H 5.960960 4.205223 2.766984 2.164609 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093167 48 H 5.768576 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217205 6.712440 27 C 4.871202 7.219547 6.525796 10.442680 7.322251 28 C 6.131966 8.520191 7.885139 11.776861 8.707323 29 C 6.577224 8.976024 8.528787 12.829394 9.503761 30 C 5.863392 8.196856 7.934523 12.654994 9.048683 31 C 4.511670 6.824615 6.573915 11.416459 7.715002 32 H 6.717564 7.858989 6.955270 8.688581 7.011058 33 H 5.681827 7.573860 7.147676 11.152997 7.986331 34 H 2.438424 4.158148 3.134371 7.031791 3.726189 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214264 6.611139 2.940845 37 H 4.824678 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174063 5.882001 4.631239 2.673056 3.409293 40 H 3.762712 4.024656 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645508 10.047785 9.609155 13.845687 10.576906 43 H 6.507028 8.756778 8.636388 13.551736 9.826343 44 H 3.372591 5.092167 4.961933 9.806319 6.069305 45 H 2.548821 3.861793 3.477729 8.049276 4.410259 46 H 2.756493 4.803651 4.175086 8.525122 5.056950 47 H 2.704896 4.535585 4.423418 9.433454 5.598573 48 H 3.435119 5.728402 5.400113 10.195727 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007545 8.961581 7.862372 6.660556 27 C 8.639134 9.535590 9.288873 8.078747 7.007693 28 C 10.025497 10.920466 10.649300 9.419000 8.374428 29 C 10.786262 11.782324 11.638442 10.462433 9.334673 30 C 10.268268 11.367150 11.386866 10.303464 9.083359 31 C 8.911382 10.036438 10.117919 9.085112 7.830566 32 H 7.761441 8.185184 7.909317 7.165215 6.686189 33 H 8.994893 9.944518 9.993477 9.095108 8.052683 34 H 5.046316 5.933760 5.780069 4.672029 3.486326 35 H 6.797129 8.063772 8.385360 7.525353 6.151708 36 H 2.940125 4.261124 5.278183 5.287466 4.288022 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190150 8.970358 8.591797 7.330644 6.363149 42 H 11.865150 12.848926 12.675958 11.480413 10.375947 43 H 10.999976 12.151720 12.254729 11.216856 9.963312 44 H 7.014831 8.169439 8.490476 7.730025 6.501681 45 H 5.329028 6.429457 6.741459 6.042612 4.859313 46 H 6.421429 7.399885 7.262376 6.094707 4.867636 47 H 6.813355 7.961421 8.092913 7.109049 5.797981 48 H 7.821818 8.914315 8.894379 7.769385 6.492919 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541919 5.454285 6.250312 7.045510 7.114151 33 H 3.003862 3.439701 3.809148 3.825686 3.427334 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098643 36 H 7.272078 8.294959 9.591128 10.017105 9.193429 37 H 8.274169 9.081178 10.453936 11.100060 10.457237 38 H 9.982904 10.554111 11.939678 12.772536 12.313102 39 H 8.090881 8.121501 9.406838 10.543291 10.526768 40 H 5.850885 6.085929 7.431119 8.438506 8.276086 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937920 4.012284 45 H 3.452595 4.467015 5.684713 6.104646 5.407507 46 H 3.330280 3.687994 4.792464 5.498564 5.264550 47 H 4.011964 4.752238 5.686138 6.010541 5.442429 48 H 2.666319 3.208604 3.972329 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413207 0.000000 33 H 2.985628 4.160224 0.000000 34 H 4.430154 4.904167 4.871777 0.000000 35 H 2.818476 7.099684 4.746417 3.496035 0.000000 36 H 7.823065 8.658710 8.503193 5.196764 5.216680 37 H 9.077268 8.223435 9.177927 5.574815 6.812904 38 H 10.968049 8.931137 10.784777 6.955779 8.937268 39 H 9.386360 7.220467 9.367261 4.969291 8.062792 40 H 7.080897 6.347645 7.469326 2.716923 5.603332 41 H 3.370826 5.078890 4.003756 3.170885 4.529640 42 H 3.392104 7.810184 4.588062 6.932725 6.068786 43 H 2.137154 7.923245 3.976921 6.554194 4.568836 44 H 2.783451 5.160957 2.709672 3.634152 2.581674 45 H 4.090475 4.596336 3.803750 2.544767 3.047873 46 H 4.263417 7.280272 6.127759 2.638601 3.063296 47 H 4.439473 8.510902 6.752207 3.891695 2.521595 48 H 3.086874 7.768239 5.615347 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743711 10.009861 7.271400 5.399486 42 H 11.085381 12.184619 13.843448 11.519451 9.460382 43 H 9.704462 11.105268 13.066684 11.492361 9.196626 44 H 5.979348 7.016385 8.971317 8.255871 6.075081 45 H 4.761630 5.419015 7.242102 6.629217 4.570219 46 H 5.819868 6.867585 8.431888 6.314242 3.971998 47 H 5.435429 7.015246 8.902930 7.514365 5.115273 48 H 6.733475 8.114481 9.912034 8.024173 5.638483 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933770 4.492469 0.000000 45 H 4.541883 7.159916 6.058755 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760913 4.392314 47 H 4.919926 6.935397 6.024055 4.927444 4.838896 48 H 3.562829 5.198339 4.597861 4.426218 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694116752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150347374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003367 -0.000002287 2 9 -0.000000312 -0.000001518 -0.000000986 3 9 0.000002546 0.000003088 0.000001519 4 8 0.000000655 0.000000791 0.000000586 5 7 -0.000001727 0.000000435 0.000000642 6 7 -0.000002517 0.000001792 0.000001999 7 7 -0.000002737 0.000001968 0.000001839 8 7 0.000000418 -0.000000979 -0.000000828 9 7 -0.000000279 0.000001632 0.000001221 10 6 -0.000002990 0.000002295 0.000002578 11 6 -0.000002743 0.000001954 0.000002038 12 6 -0.000001374 -0.000000532 0.000000024 13 6 0.000000145 -0.000000100 -0.000000094 14 6 0.000000902 -0.000001290 -0.000001082 15 6 0.000002532 -0.000001073 -0.000001374 16 6 0.000000470 -0.000001621 -0.000001258 17 6 -0.000000552 -0.000002703 -0.000001798 18 6 -0.000000080 -0.000001694 -0.000001237 19 6 -0.000000336 0.000001202 0.000000747 20 6 -0.000000147 -0.000000939 -0.000000585 21 6 -0.000001004 -0.000001402 -0.000000710 22 6 -0.000000912 -0.000000798 -0.000000286 23 6 -0.000000215 0.000000398 0.000000370 24 6 0.000000601 0.000000908 0.000000590 25 6 0.000000675 0.000000236 0.000000026 26 6 0.000000632 0.000000340 0.000000012 27 6 0.000001430 0.000001538 0.000000710 28 6 0.000001776 0.000001950 0.000000930 29 6 0.000001468 0.000001239 0.000000476 30 6 0.000000723 0.000000032 -0.000000123 31 6 0.000000320 -0.000000399 -0.000000333 32 1 -0.000003136 0.000003132 0.000003005 33 1 -0.000002196 0.000000954 0.000001249 34 1 0.000000510 0.000000593 0.000000095 35 1 0.000000494 -0.000001989 -0.000001533 36 1 -0.000000938 -0.000003517 -0.000002197 37 1 -0.000001670 -0.000002272 -0.000001201 38 1 -0.000001687 -0.000001114 -0.000000388 39 1 0.000001206 0.000001829 0.000000979 40 1 0.000001268 0.000000628 0.000000140 41 1 0.000001688 0.000002135 0.000001055 42 1 0.000001781 0.000001585 0.000000660 43 1 0.000000455 -0.000000569 -0.000000507 44 1 -0.000001866 -0.000001001 -0.000000261 45 1 -0.000001808 -0.000000731 -0.000000079 46 1 0.000002951 -0.000000329 -0.000000973 47 1 0.000002994 -0.000001901 -0.000002083 48 1 0.000002915 -0.000000816 -0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000068 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= -3.77D-11 DEPred=-1.21D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.10820633D-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= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 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0.00000 0.00000 0.00000 -3.10098 D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000017 0.000004 NO Predicted change in Energy=-1.795588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974789 6.693970 2 9 0 -2.038129 10.787587 2.824715 3 9 0 2.440940 9.512466 0.035164 4 8 0 1.047965 8.396771 4.481098 5 7 0 1.087947 11.138983 5.108313 6 7 0 2.083356 10.848631 5.971085 7 7 0 2.747621 12.428210 4.491609 8 7 0 -0.526357 7.362087 6.472247 9 7 0 3.815199 4.285625 11.925230 10 6 0 3.051659 11.648958 5.561542 11 6 0 1.503452 12.072343 4.231502 12 6 0 -0.148080 10.400037 5.135556 13 6 0 -0.088709 9.166192 4.191892 14 6 0 -1.387575 8.313194 4.362777 15 6 0 -1.368403 7.090119 3.438878 16 6 0 -1.515885 7.867164 5.790905 17 6 0 -2.201038 7.295008 8.054202 18 6 0 -0.886084 7.039121 7.760468 19 6 0 3.019304 4.756731 11.220319 20 6 0 0.115069 6.461042 8.663558 21 6 0 -0.087277 6.431121 10.051185 22 6 0 0.859983 5.870687 10.893294 23 6 0 2.038732 5.334196 10.354920 24 6 0 2.256671 5.368001 8.970768 25 6 0 1.300299 5.927602 8.137031 26 6 0 0.048402 9.649377 2.757045 27 6 0 1.189586 9.340264 2.017445 28 6 0 1.330593 9.824674 0.724672 29 6 0 0.366467 10.621252 0.122429 30 6 0 -0.777359 10.936648 0.850033 31 6 0 -0.915591 10.450053 2.140769 32 1 0 4.011460 11.675314 6.058979 33 1 0 0.873601 12.455465 3.441217 34 1 0 0.878914 7.970455 5.343519 35 1 0 -2.246655 8.942985 4.115820 36 1 0 -2.738716 7.101018 8.971619 37 1 0 -0.983917 6.867227 10.480747 38 1 0 0.701025 5.852565 11.966628 39 1 0 3.171262 4.953724 8.558867 40 1 0 1.460923 5.950248 7.064512 41 1 0 1.965237 8.729727 2.462906 42 1 0 0.512647 10.983704 -0.889367 43 1 0 -1.563617 11.555347 0.430268 44 1 0 -0.969560 11.061138 4.855771 45 1 0 -0.295178 10.072933 6.166292 46 1 0 -0.483392 6.483234 3.642197 47 1 0 -2.259514 6.476104 3.593537 48 1 0 -1.340547 7.402892 2.391824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629170 4.240705 4.790771 0.000000 5 N 5.404235 3.887242 5.496635 2.813312 0.000000 6 N 5.880668 5.185557 6.094945 3.050199 1.348895 7 N 7.594308 5.326686 5.334372 4.375093 2.190194 8 N 2.554237 5.227236 7.407093 2.741119 4.327960 9 N 9.347171 12.623641 13.060709 8.942829 10.043743 10 C 7.166389 5.842784 5.956377 3.969745 2.078860 11 C 6.565024 4.021498 5.004109 3.712088 1.346330 12 C 4.052360 3.010393 5.788334 2.423202 1.440328 13 C 4.016550 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901187 2.439843 3.830028 15 C 3.745345 3.807492 5.653683 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927354 4.236824 17 C 1.715935 6.290642 9.527332 4.953480 5.854214 18 C 2.542637 6.303956 8.767374 4.042032 5.266839 19 C 8.187102 11.508041 12.167958 7.909056 9.045435 20 C 3.981205 7.579403 9.442990 4.702160 5.955619 21 C 4.702655 8.660628 10.779946 6.014849 6.926550 22 C 6.077075 9.883164 11.561184 6.894396 7.827702 23 C 6.762002 10.152056 11.140784 6.697967 7.882032 24 C 6.290517 9.251551 9.851679 5.549014 7.041925 25 C 4.973160 7.936325 8.932668 4.418859 6.031312 26 C 5.250955 2.377754 3.626516 2.353828 2.971202 27 C 6.422947 3.628301 2.350528 2.641935 3.577595 28 C 7.600969 4.084809 1.343788 4.028588 4.582859 29 C 7.841917 3.621063 2.353818 4.940724 5.064348 30 C 6.917149 2.347579 3.612445 4.792433 4.653306 31 C 5.584534 1.357130 4.071725 3.680850 3.646246 32 H 7.950019 6.917083 6.590204 4.692638 3.120632 33 H 6.755096 3.411753 4.766445 4.193417 2.135012 34 H 4.103579 4.773861 5.744245 0.976776 3.184114 35 H 2.854104 2.261193 6.240962 3.359508 4.114246 36 H 2.453040 7.201809 10.606798 6.015206 6.773009 37 H 4.428905 8.665761 11.306508 6.516427 7.169628 38 H 6.780368 10.743928 12.600874 7.913691 8.667896 39 H 7.116239 9.698052 9.693761 5.743793 7.382679 40 H 4.909276 7.322506 7.941131 3.581904 5.557769 41 H 6.564035 4.515821 2.594784 2.241729 3.684065 42 H 8.880978 4.509914 2.595691 5.985038 6.027208 43 H 7.355700 2.558905 4.512865 5.762481 5.393353 44 H 4.124479 2.311246 6.104765 3.362980 2.074409 45 H 3.460571 3.835980 6.737299 2.730096 2.041768 46 H 4.225125 4.648972 5.544245 2.590450 5.127826 47 H 3.521545 4.385087 6.631424 3.926340 5.936538 48 H 4.645033 3.482840 4.929888 3.325335 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383806 6.348815 0.000000 9 N 9.029074 11.077009 7.618972 0.000000 10 C 1.321310 1.358097 5.657636 9.762079 0.000000 11 C 2.204520 1.319944 5.597104 11.187966 2.084516 12 C 2.424593 3.593499 3.340505 9.959582 3.461156 13 C 3.273224 4.333054 2.940467 9.943085 4.231073 14 C 4.589385 5.835220 2.469041 10.024014 5.680771 15 C 5.696765 6.822398 3.159800 10.332138 6.695198 16 C 4.677195 6.377209 1.303263 8.881317 5.934395 17 C 5.943370 7.970637 2.304699 7.761208 7.263681 18 C 5.150906 7.275406 1.375945 6.857771 6.449162 19 C 8.095783 10.207886 6.473312 1.162879 8.917712 20 C 5.511308 7.742260 2.454619 5.390908 6.720160 21 C 6.393220 8.655091 3.724014 4.831616 7.565424 22 C 7.106667 9.356594 4.867430 3.508647 8.162074 23 C 7.044785 9.230708 5.076137 2.592529 7.992416 24 C 6.250236 8.375587 4.238423 3.511323 7.190637 25 C 5.433326 7.592216 2.857608 4.834383 6.514164 26 C 3.988646 4.244574 4.400542 11.270058 4.569801 27 C 4.324958 4.252572 5.167485 11.428360 4.621472 28 C 5.398146 4.793348 6.522822 12.739969 5.448430 29 C 6.099687 5.293839 7.193016 13.832571 6.152267 30 C 5.866567 5.283116 6.667066 13.710859 6.112862 31 C 4.880970 4.781075 5.333736 12.494647 5.373838 32 H 2.099694 2.149602 6.274273 9.437103 1.081367 33 H 3.231973 2.148492 6.090116 12.139923 3.144864 34 H 3.182517 4.908095 1.902348 8.094359 4.277819 35 H 5.081583 6.101705 3.318345 10.928126 6.122462 36 H 6.804425 8.862808 3.348067 7.720366 8.114237 37 H 6.752540 8.984357 4.064765 5.637615 7.959234 38 H 7.925785 10.163837 5.828666 3.486415 8.952586 39 H 6.529172 8.519976 4.881248 3.491906 7.336513 40 H 5.057387 7.087977 2.508655 5.651563 6.104479 41 H 4.100125 4.290285 4.914600 10.616401 4.393606 42 H 7.039258 6.003050 8.269764 14.831890 6.964436 43 H 6.670870 5.986915 7.427305 14.625822 6.902138 44 H 3.257204 3.977303 4.061083 10.898565 4.124785 45 H 2.509430 4.196489 2.737834 9.140760 3.748453 46 H 5.573922 6.819361 2.963682 9.587283 6.547151 47 H 6.605472 7.829784 3.475022 10.541226 7.670726 48 H 6.033849 6.809995 4.161060 11.277628 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744099 2.547243 1.563285 0.000000 15 C 5.805029 3.914519 2.552397 1.532928 0.000000 16 C 5.406632 2.952257 2.506222 1.501652 2.481447 17 C 7.152567 4.730151 4.783377 3.914721 4.694302 18 C 6.595211 4.327883 4.230245 3.663204 4.348721 19 C 10.230325 8.882767 8.860128 8.893531 9.232957 20 C 7.284054 5.294500 5.230216 4.917838 5.467514 21 C 8.259692 6.318179 6.466214 6.131146 6.767434 22 C 9.124367 7.394779 7.527892 7.325641 7.875344 23 C 9.120603 7.595172 7.562612 7.517964 7.907178 24 C 8.244767 6.768535 6.539474 6.571779 6.834374 25 C 7.283699 5.577574 5.289795 5.211594 5.526849 26 C 3.187783 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554586 2.528351 3.632796 3.691468 28 C 4.168903 4.687581 3.803897 4.786315 4.704177 29 C 4.503652 5.044317 4.345678 5.136569 5.145630 30 C 4.233938 4.364590 3.844057 4.426538 4.674103 31 C 3.585354 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447562 5.156849 6.582592 7.538692 33 H 1.080761 2.852963 3.508399 4.808387 5.814939 34 H 4.295592 2.645909 1.921542 2.493250 3.074587 35 H 4.885649 2.750797 2.170792 1.093454 2.159325 36 H 8.073338 5.684215 5.842369 4.953422 5.699921 37 H 8.504898 6.461457 6.755466 6.299470 7.055879 38 H 9.957997 8.250093 8.488246 8.260478 8.862088 39 H 8.496023 7.238743 6.887871 7.048134 7.168475 40 H 6.745947 5.109832 4.582095 4.582229 4.738102 41 H 3.809759 3.794615 2.720035 3.876126 3.841093 42 H 5.328239 6.089082 5.429933 6.190919 6.118174 43 H 4.911576 5.047596 4.693957 5.099723 5.387774 44 H 2.743727 1.090947 2.192590 2.822937 4.235050 45 H 3.313023 1.091353 2.182444 2.746393 4.181839 46 H 5.960954 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768581 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217203 6.712438 27 C 4.871201 7.219545 6.525793 10.442678 7.322249 28 C 6.131966 8.520189 7.885137 11.776858 8.707321 29 C 6.577224 8.976023 8.528786 12.829392 9.503759 30 C 5.863392 8.196856 7.934523 12.654993 9.048682 31 C 4.511670 6.824615 6.573914 11.416459 7.715002 32 H 6.717545 7.858952 6.955234 8.688532 7.011015 33 H 5.681829 7.573859 7.147670 11.152980 7.986321 34 H 2.438419 4.158141 3.134365 7.031790 3.726185 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174066 5.881999 4.631239 2.673055 3.409293 40 H 3.762715 4.024652 2.679261 4.596060 2.151553 41 H 4.892628 7.118908 6.249188 9.674091 6.856978 42 H 7.645508 10.047785 9.609153 13.845685 10.576905 43 H 6.507028 8.756778 8.636388 13.551736 9.826343 44 H 3.372598 5.092173 4.961940 9.806327 6.069312 45 H 2.548815 3.861783 3.477726 8.049284 4.410261 46 H 2.756492 4.803652 4.175084 8.525117 5.056947 47 H 2.704896 4.535588 4.423417 9.433449 5.598571 48 H 3.435119 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973710 9.007537 8.961579 7.862378 6.660563 27 C 8.639124 9.535581 9.288870 8.078753 7.007699 28 C 10.025487 10.920456 10.649297 9.419005 8.374434 29 C 10.786253 11.782316 11.638440 10.462439 9.334679 30 C 10.268260 11.367143 11.386865 10.303471 9.083366 31 C 8.911374 10.036431 10.117919 9.085119 7.830574 32 H 7.761373 8.185115 7.909269 7.165194 6.686172 33 H 8.994869 9.944492 9.993461 9.095106 8.052684 34 H 5.046305 5.933751 5.780067 4.672036 3.486334 35 H 6.797126 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261125 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190139 8.970348 8.591793 7.330648 6.363155 42 H 11.865141 12.848917 12.675955 11.480418 10.375953 43 H 10.999969 12.151713 12.254728 11.216863 9.963319 44 H 7.014827 8.169437 8.490484 7.730044 6.501701 45 H 5.329016 6.429450 6.741466 6.042632 4.859334 46 H 6.421428 7.399884 7.262372 6.094700 4.867629 47 H 6.813358 7.961423 8.092909 7.109039 5.797970 48 H 7.821817 8.914313 8.894376 7.769380 6.492915 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541932 5.454303 6.250339 7.045540 7.114178 33 H 3.003859 3.439687 3.809136 3.825686 3.427347 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272077 8.294957 9.591127 10.017104 9.193429 37 H 8.274153 9.081161 10.453920 11.100044 10.457222 38 H 9.982892 10.554098 11.939664 12.772523 12.313091 39 H 8.090893 8.121513 9.406850 10.543302 10.526780 40 H 5.850901 6.085944 7.431133 8.438520 8.276100 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959724 4.887282 4.937914 4.012278 45 H 3.452595 4.467018 5.684715 6.104646 5.407504 46 H 3.330279 3.687993 4.792464 5.498565 5.264550 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666320 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413226 0.000000 33 H 2.985641 4.160225 0.000000 34 H 4.430153 4.904152 4.871764 0.000000 35 H 2.818476 7.099683 4.746430 3.496032 0.000000 36 H 7.823064 8.658668 8.503192 5.196757 5.216681 37 H 9.077254 8.223352 9.177894 5.574797 6.812898 38 H 10.968038 8.931053 10.784744 6.955766 8.937265 39 H 9.386372 7.220467 9.367267 4.969305 8.062797 40 H 7.080911 6.347655 7.469341 2.716945 5.603337 41 H 3.370826 5.078903 4.003734 3.170886 4.529640 42 H 3.392104 7.810219 4.588063 6.932725 6.068787 43 H 2.137154 7.923273 3.976941 6.554193 4.568837 44 H 2.783446 5.160958 2.709677 3.634154 2.581680 45 H 4.090472 4.596333 3.803752 2.544771 3.047865 46 H 4.263418 7.280263 6.127753 2.638598 3.063296 47 H 4.439475 8.510894 6.752212 3.891691 2.521596 48 H 3.086876 7.768242 5.615351 3.736394 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326251 0.000000 38 H 4.728692 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753767 4.299854 4.961626 2.480205 0.000000 41 H 8.194097 8.743694 10.009847 7.271412 5.399501 42 H 11.085380 12.184603 13.843434 11.519462 9.460396 43 H 9.704463 11.105254 13.066673 11.492373 9.196639 44 H 5.979353 7.016370 8.971308 8.255896 6.075111 45 H 4.761619 5.418988 7.242087 6.629247 4.570254 46 H 5.819870 6.867586 8.431888 6.314233 3.971986 47 H 5.435433 7.015254 8.902935 7.514351 5.115256 48 H 6.733477 8.114480 9.912033 8.024167 5.638477 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446832 5.933763 4.492464 0.000000 45 H 4.541888 7.159916 6.058751 1.774487 0.000000 46 H 3.526080 6.463853 6.099976 4.760916 4.392313 47 H 4.919926 6.935399 6.024057 4.927449 4.838891 48 H 3.562829 5.198341 4.597863 4.426220 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738685 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697027990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153258741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000213 -0.000003091 -0.000002136 2 9 -0.000000406 -0.000001544 -0.000000964 3 9 0.000002478 0.000003094 0.000001555 4 8 0.000000803 0.000000922 0.000000267 5 7 -0.000002526 0.000001165 0.000001490 6 7 -0.000002212 0.000001067 0.000001180 7 7 -0.000003114 0.000002882 0.000002914 8 7 0.000000354 -0.000000997 -0.000000790 9 7 -0.000000244 0.000001668 0.000001243 10 6 -0.000002717 0.000002397 0.000002290 11 6 -0.000001963 0.000000557 0.000000948 12 6 -0.000001559 -0.000000156 0.000000241 13 6 0.000000303 -0.000000110 -0.000000167 14 6 0.000000829 -0.000001270 -0.000001159 15 6 0.000002543 -0.000001052 -0.000001407 16 6 0.000000272 -0.000001840 -0.000001347 17 6 -0.000000527 -0.000002993 -0.000001920 18 6 -0.000000108 -0.000001498 -0.000000953 19 6 -0.000000249 0.000001042 0.000000848 20 6 -0.000000178 -0.000000890 -0.000000616 21 6 -0.000001009 -0.000001405 -0.000000738 22 6 -0.000001115 -0.000000720 -0.000000261 23 6 -0.000000178 0.000000421 0.000000354 24 6 0.000000619 0.000000941 0.000000456 25 6 0.000000615 0.000000275 0.000000016 26 6 0.000000736 0.000000383 0.000000117 27 6 0.000001410 0.000001529 0.000000740 28 6 0.000001850 0.000001932 0.000000908 29 6 0.000001469 0.000001217 0.000000488 30 6 0.000000730 0.000000057 -0.000000171 31 6 0.000000403 -0.000000347 -0.000000342 32 1 -0.000003209 0.000003162 0.000003009 33 1 -0.000002266 0.000000894 0.000001198 34 1 0.000000642 0.000000419 0.000000344 35 1 0.000000445 -0.000002013 -0.000001505 36 1 -0.000000931 -0.000003535 -0.000002268 37 1 -0.000001660 -0.000002318 -0.000001187 38 1 -0.000001696 -0.000001137 -0.000000358 39 1 0.000001257 0.000001835 0.000000965 40 1 0.000001304 0.000000653 0.000000118 41 1 0.000001686 0.000002119 0.000001070 42 1 0.000001781 0.000001578 0.000000657 43 1 0.000000435 -0.000000558 -0.000000513 44 1 -0.000001914 -0.000001049 -0.000000237 45 1 -0.000001836 -0.000000700 -0.000000026 46 1 0.000002956 -0.000000312 -0.000000965 47 1 0.000002992 -0.000001879 -0.000002080 48 1 0.000002919 -0.000000796 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003535 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000071 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= 2.00D-11 DEPred=-1.80D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.31619597D-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= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25601 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00000 -0.00000 1.24104 D6 -0.87300 -0.00000 0.00000 -0.00000 -0.00000 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00000 -0.00000 -2.97822 D8 0.01009 0.00000 0.00000 0.00001 0.00001 0.01011 D9 3.05677 0.00000 0.00000 0.00001 0.00001 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00002 -0.00002 -0.01234 D11 3.13451 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D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000014 0.000004 NO Predicted change in Energy=-1.917134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974796 6.693974 2 9 0 -2.038124 10.787589 2.824720 3 9 0 2.440941 9.512460 0.035166 4 8 0 1.047967 8.396767 4.481099 5 7 0 1.087951 11.138986 5.108303 6 7 0 2.083375 10.848633 5.971056 7 7 0 2.747606 12.428235 4.491590 8 7 0 -0.526358 7.362087 6.472251 9 7 0 3.815193 4.285616 11.925233 10 6 0 3.051666 11.648975 5.561510 11 6 0 1.503440 12.072352 4.231489 12 6 0 -0.148072 10.400035 5.135559 13 6 0 -0.088705 9.166190 4.191896 14 6 0 -1.387573 8.313195 4.362781 15 6 0 -1.368405 7.090121 3.438881 16 6 0 -1.515885 7.867165 5.790909 17 6 0 -2.201040 7.295009 8.054205 18 6 0 -0.886086 7.039121 7.760472 19 6 0 3.019298 4.756723 11.220322 20 6 0 0.115066 6.461039 8.663562 21 6 0 -0.087288 6.431102 10.051187 22 6 0 0.859972 5.870666 10.893297 23 6 0 2.038727 5.334190 10.354924 24 6 0 2.256674 5.368010 8.970774 25 6 0 1.300302 5.927612 8.137036 26 6 0 0.048405 9.649376 2.757048 27 6 0 1.189588 9.340261 2.017448 28 6 0 1.330595 9.824671 0.724675 29 6 0 0.366470 10.621250 0.122433 30 6 0 -0.777355 10.936648 0.850037 31 6 0 -0.915587 10.450053 2.140773 32 1 0 4.011471 11.675337 6.058937 33 1 0 0.873576 12.455472 3.441214 34 1 0 0.878919 7.970451 5.343520 35 1 0 -2.246652 8.942988 4.115824 36 1 0 -2.738720 7.101019 8.971622 37 1 0 -0.983933 6.867197 10.480749 38 1 0 0.701006 5.852532 11.966629 39 1 0 3.171270 4.953744 8.558873 40 1 0 1.460932 5.950270 7.064519 41 1 0 1.965238 8.729722 2.462908 42 1 0 0.512651 10.983702 -0.889363 43 1 0 -1.563612 11.555349 0.430272 44 1 0 -0.969558 11.061132 4.855782 45 1 0 -0.295159 10.072931 6.166297 46 1 0 -0.483396 6.483234 3.642200 47 1 0 -2.259518 6.476108 3.593539 48 1 0 -1.340548 7.402895 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629172 4.240705 4.790769 0.000000 5 N 5.404239 3.887232 5.496625 2.813317 0.000000 6 N 5.880686 5.185549 6.094916 3.050196 1.348895 7 N 7.594313 5.326667 5.334370 4.375113 2.190194 8 N 2.554236 5.227235 7.407094 2.741122 4.327970 9 N 9.347172 12.623641 13.060711 8.942831 10.043758 10 C 7.166404 5.842770 5.956355 3.969755 2.078860 11 C 6.565022 4.021479 5.004107 3.712100 1.346330 12 C 4.052360 3.010395 5.788332 2.423203 1.440328 13 C 4.016550 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901187 2.439844 3.830028 15 C 3.745346 3.807491 5.653683 2.938094 5.021351 16 C 1.737269 4.195222 7.175796 2.927357 4.236830 17 C 1.715935 6.290641 9.527333 4.953484 5.854226 18 C 2.542637 6.303956 8.767376 4.042036 5.266852 19 C 8.187103 11.508041 12.167960 7.909058 9.045451 20 C 3.981205 7.579403 9.442992 4.702164 5.955634 21 C 4.702655 8.660633 10.779953 6.014859 6.926577 22 C 6.077075 9.883168 11.561191 6.894404 7.827728 23 C 6.762003 10.152056 11.140786 6.697970 7.882047 24 C 6.290518 9.251546 9.851675 5.549011 7.041929 25 C 4.973161 7.936320 8.932664 4.418854 6.031313 26 C 5.250954 2.377754 3.626516 2.353827 2.971194 27 C 6.422947 3.628301 2.350528 2.641933 3.577586 28 C 7.600969 4.084810 1.343788 4.028586 4.582848 29 C 7.841916 3.621063 2.353818 4.940722 5.064335 30 C 6.917147 2.347579 3.612445 4.792432 4.653292 31 C 5.584533 1.357130 4.071725 3.680850 3.646234 32 H 7.950039 6.917070 6.590176 4.692648 3.120632 33 H 6.755085 3.411729 4.766458 4.193431 2.135012 34 H 4.103584 4.773862 5.744243 0.976776 3.184122 35 H 2.854103 2.261192 6.240962 3.359509 4.114244 36 H 2.453039 7.201808 10.606799 6.015210 6.773022 37 H 4.428905 8.665770 11.306520 6.516441 7.169663 38 H 6.780367 10.743935 12.600884 7.913702 8.667928 39 H 7.116240 9.698043 9.693753 5.743785 7.382674 40 H 4.909278 7.322496 7.941122 3.581891 5.557758 41 H 6.564035 4.515821 2.594784 2.241727 3.684060 42 H 8.880976 4.509914 2.595691 5.985036 6.027195 43 H 7.355699 2.558905 4.512865 5.762481 5.393340 44 H 4.124468 2.311249 6.104771 3.362981 2.074409 45 H 3.460580 3.835987 6.737295 2.730093 2.041769 46 H 4.225126 4.648971 5.544245 2.590450 5.127828 47 H 3.521547 4.385085 6.631423 3.926340 5.936539 48 H 4.645033 3.482838 4.929887 3.325333 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383824 6.348836 0.000000 9 N 9.029098 11.077050 7.618972 0.000000 10 C 1.321310 1.358097 5.657660 9.762120 0.000000 11 C 2.204519 1.319944 5.597115 11.187991 2.084516 12 C 2.424593 3.593499 3.340505 9.959581 3.461156 13 C 3.273219 4.333060 2.940468 9.943085 4.231075 14 C 4.589387 5.835224 2.469042 10.024014 5.680776 15 C 5.696763 6.822404 3.159801 10.332139 6.695202 16 C 4.677208 6.377220 1.303263 8.881318 5.934410 17 C 5.943397 7.970654 2.304699 7.761209 7.263709 18 C 5.150932 7.275428 1.375945 6.857772 6.449192 19 C 8.095809 10.207926 6.473313 1.162879 8.917754 20 C 5.511335 7.742290 2.454619 5.390909 6.720195 21 C 6.393264 8.655134 3.724016 4.831616 7.565476 22 C 7.106710 9.356640 4.867431 3.508648 8.162127 23 C 7.044812 9.230746 5.076137 2.592529 7.992457 24 C 6.250246 8.375612 4.238422 3.511323 7.190661 25 C 5.433334 7.592237 2.857606 4.834383 6.514184 26 C 3.988630 4.244570 4.400543 11.270058 4.569789 27 C 4.324934 4.252573 5.167486 11.428361 4.621457 28 C 5.398119 4.793341 6.522824 12.739971 5.448408 29 C 6.099661 5.293820 7.193017 13.832572 6.152240 30 C 5.866546 5.283094 6.667067 13.710860 6.112838 31 C 4.880954 4.781058 5.333736 12.494647 5.373821 32 H 2.099694 2.149602 6.274301 9.437157 1.081367 33 H 3.231972 2.148492 6.090121 12.139943 3.144864 34 H 3.182522 4.908116 1.902353 8.094360 4.277836 35 H 5.081585 6.101701 3.318345 10.928126 6.122462 36 H 6.804455 8.862825 3.348067 7.720368 8.114267 37 H 6.752596 8.984406 4.064769 5.637615 7.959294 38 H 7.925836 10.163890 5.828668 3.486415 8.952648 39 H 6.529168 8.519994 4.881245 3.491907 7.336525 40 H 5.057377 7.087984 2.508651 5.651563 6.104482 41 H 4.100103 4.290297 4.914602 10.616402 4.393597 42 H 7.039231 6.003029 8.269764 14.831892 6.964406 43 H 6.670851 5.986888 7.427305 14.625822 6.902112 44 H 3.257206 3.977299 4.061076 10.898559 4.124785 45 H 2.509434 4.196488 2.737835 9.140752 3.748455 46 H 5.573921 6.819375 2.963684 9.587285 6.547159 47 H 6.605474 7.829789 3.475023 10.541228 7.670732 48 H 6.033841 6.809996 4.161061 11.277629 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805028 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952258 2.506223 1.501652 2.481448 17 C 7.152575 4.730154 4.783379 3.914721 4.694302 18 C 6.595223 4.327884 4.230246 3.663204 4.348722 19 C 10.230349 8.882767 8.860128 8.893531 9.232958 20 C 7.284071 5.294501 5.230217 4.917838 5.467515 21 C 8.259721 6.318189 6.466220 6.131148 6.767433 22 C 9.124398 7.394787 7.527898 7.325643 7.875344 23 C 9.120626 7.595172 7.562613 7.517964 7.907180 24 C 8.244779 6.768526 6.539469 6.571777 6.834376 25 C 7.283707 5.577564 5.289789 5.211591 5.526851 26 C 3.187776 2.501881 1.520215 2.534914 3.003670 27 C 3.530552 3.554585 2.528351 3.632796 3.691468 28 C 4.168896 4.687580 3.803897 4.786315 4.704177 29 C 4.503637 5.044317 4.345677 5.136569 5.145629 30 C 4.233918 4.364591 3.844057 4.426538 4.674101 31 C 3.585336 3.091978 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156850 6.582600 7.538698 33 H 1.080761 2.852962 3.508402 4.808382 5.814936 34 H 4.295605 2.645909 1.921543 2.493253 3.074589 35 H 4.885641 2.750797 2.170793 1.093454 2.159325 36 H 8.073346 5.684218 5.842370 4.953421 5.699921 37 H 8.504935 6.461475 6.755478 6.299474 7.055878 38 H 9.958035 8.250105 8.488254 8.260481 8.862087 39 H 8.496027 7.238728 6.887861 7.048131 7.168478 40 H 6.745943 5.109813 4.582083 4.582225 4.738107 41 H 3.809765 3.794613 2.720034 3.876126 3.841093 42 H 5.328222 6.089082 5.429933 6.190918 6.118173 43 H 4.911553 5.047597 4.693958 5.099723 5.387773 44 H 2.743725 1.090947 2.192590 2.822932 4.235046 45 H 3.313023 1.091353 2.182444 2.746399 4.181843 46 H 5.960958 4.205223 2.766984 2.164609 1.092196 47 H 6.773830 4.715213 3.508134 2.174146 1.093166 48 H 5.768574 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217204 6.712439 27 C 4.871202 7.219546 6.525795 10.442679 7.322250 28 C 6.131966 8.520190 7.885139 11.776860 8.707322 29 C 6.577224 8.976024 8.528787 12.829393 9.503760 30 C 5.863392 8.196856 7.934523 12.654994 9.048683 31 C 4.511670 6.824615 6.573915 11.416459 7.715002 32 H 6.717565 7.858986 6.955271 8.688586 7.011059 33 H 5.681826 7.573858 7.147675 11.152999 7.986331 34 H 2.438424 4.158147 3.134371 7.031791 3.726188 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748180 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762712 4.024655 2.679261 4.596060 2.151553 41 H 4.892628 7.118910 6.249190 9.674093 6.856980 42 H 7.645508 10.047785 9.609154 13.845686 10.576906 43 H 6.507028 8.756778 8.636388 13.551737 9.826343 44 H 3.372590 5.092165 4.961932 9.806321 6.069305 45 H 2.548821 3.861791 3.477729 8.049278 4.410259 46 H 2.756493 4.803652 4.175086 8.525119 5.056949 47 H 2.704896 4.535587 4.423418 9.433451 5.598572 48 H 3.435119 5.728403 5.400113 10.195725 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973717 9.007542 8.961580 7.862374 6.660558 27 C 8.639131 9.535587 9.288872 8.078749 7.007695 28 C 10.025494 10.920463 10.649299 9.419001 8.374430 29 C 10.786260 11.782322 11.638442 10.462435 9.334674 30 C 10.268266 11.367149 11.386866 10.303466 9.083361 31 C 8.911380 10.036437 10.117920 9.085115 7.830569 32 H 7.761436 8.185181 7.909322 7.165227 6.686200 33 H 8.994889 9.944515 9.993479 9.095114 8.052688 34 H 5.046314 5.933757 5.780069 4.672031 3.486329 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190146 8.970355 8.591795 7.330645 6.363151 42 H 11.865148 12.848924 12.675957 11.480414 10.375949 43 H 10.999974 12.151718 12.254729 11.216858 9.963315 44 H 7.014828 8.169437 8.490478 7.730030 6.501686 45 H 5.329024 6.429454 6.741461 6.042617 4.859319 46 H 6.421428 7.399884 7.262373 6.094703 4.867633 47 H 6.813356 7.961421 8.092911 7.109045 5.797976 48 H 7.821817 8.914314 8.894377 7.769382 6.492917 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541920 5.454285 6.250313 7.045510 7.114151 33 H 3.003858 3.439697 3.809143 3.825682 3.427331 34 H 3.193490 3.610491 4.997586 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098644 36 H 7.272077 8.294958 9.591128 10.017104 9.193429 37 H 8.274164 9.081173 10.453931 11.100055 10.457233 38 H 9.982900 10.554107 11.939674 12.772533 12.313099 39 H 8.090884 8.121504 9.406841 10.543294 10.526772 40 H 5.850890 6.085933 7.431123 8.438511 8.276090 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937921 4.012285 45 H 3.452595 4.467015 5.684713 6.104646 5.407507 46 H 3.330280 3.687994 4.792464 5.498565 5.264550 47 H 4.011964 4.752239 5.686138 6.010541 5.442429 48 H 2.666319 3.208604 3.972330 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413207 0.000000 33 H 2.985625 4.160224 0.000000 34 H 4.430154 4.904169 4.871776 0.000000 35 H 2.818476 7.099685 4.746416 3.496035 0.000000 36 H 7.823064 8.658706 8.503190 5.196763 5.216680 37 H 9.077264 8.223424 9.177920 5.574810 6.812902 38 H 10.968046 8.931129 10.784772 6.955776 8.937268 39 H 9.386363 7.220487 9.367270 4.969295 8.062793 40 H 7.080901 6.347664 7.469336 2.716930 5.603333 41 H 3.370826 5.078891 4.003751 3.170884 4.529640 42 H 3.392104 7.810184 4.588058 6.932724 6.068786 43 H 2.137154 7.923245 3.976918 6.554194 4.568837 44 H 2.783452 5.160957 2.709673 3.634153 2.581675 45 H 4.090476 4.596335 3.803750 2.544768 3.047874 46 H 4.263417 7.280273 6.127756 2.638600 3.063296 47 H 4.439473 8.510903 6.752205 3.891694 2.521595 48 H 3.086875 7.768240 5.615345 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194098 8.743705 10.009856 7.271403 5.399490 42 H 11.085380 12.184614 13.843444 11.519454 9.460386 43 H 9.704462 11.105264 13.066681 11.492365 9.196630 44 H 5.979345 7.016378 8.971313 8.255878 6.075089 45 H 4.761627 5.419007 7.242097 6.629225 4.570229 46 H 5.819870 6.867585 8.431887 6.314238 3.971993 47 H 5.435432 7.015249 8.902931 7.514359 5.115266 48 H 6.733476 8.114481 9.912033 8.024169 5.638480 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933771 4.492470 0.000000 45 H 4.541882 7.159916 6.058755 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760913 4.392314 47 H 4.919926 6.935397 6.024055 4.927444 4.838897 48 H 3.562829 5.198340 4.597862 4.426218 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694654527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150885064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000014 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2795 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000404 -0.000003384 -0.000002308 2 9 -0.000000314 -0.000001510 -0.000000959 3 9 0.000002555 0.000003085 0.000001515 4 8 0.000000631 0.000000735 0.000000659 5 7 -0.000001600 0.000000202 0.000000652 6 7 -0.000002641 0.000001964 0.000002008 7 7 -0.000002499 0.000001880 0.000001779 8 7 0.000000336 -0.000000951 -0.000000839 9 7 -0.000000309 0.000001645 0.000001195 10 6 -0.000003002 0.000002291 0.000002577 11 6 -0.000002954 0.000002108 0.000002200 12 6 -0.000001347 -0.000000546 -0.000000013 13 6 0.000000090 -0.000000094 -0.000000106 14 6 0.000000916 -0.000001280 -0.000001064 15 6 0.000002541 -0.000001083 -0.000001367 16 6 0.000000639 -0.000001639 -0.000001207 17 6 -0.000000509 -0.000002687 -0.000001772 18 6 -0.000000045 -0.000001713 -0.000001299 19 6 -0.000000119 0.000001081 0.000000942 20 6 -0.000000157 -0.000000938 -0.000000622 21 6 -0.000001024 -0.000001387 -0.000000756 22 6 -0.000001025 -0.000000745 -0.000000225 23 6 -0.000000287 0.000000438 0.000000295 24 6 0.000000605 0.000000922 0.000000435 25 6 0.000000629 0.000000262 0.000000025 26 6 0.000000625 0.000000320 0.000000015 27 6 0.000001433 0.000001549 0.000000690 28 6 0.000001744 0.000001962 0.000000940 29 6 0.000001492 0.000001230 0.000000475 30 6 0.000000730 0.000000039 -0.000000148 31 6 0.000000325 -0.000000428 -0.000000329 32 1 -0.000003144 0.000003129 0.000002988 33 1 -0.000002218 0.000000993 0.000001209 34 1 0.000000514 0.000000611 0.000000065 35 1 0.000000493 -0.000001979 -0.000001542 36 1 -0.000000951 -0.000003511 -0.000002189 37 1 -0.000001674 -0.000002279 -0.000001191 38 1 -0.000001680 -0.000001126 -0.000000354 39 1 0.000001238 0.000001818 0.000000986 40 1 0.000001273 0.000000629 0.000000160 41 1 0.000001687 0.000002137 0.000001043 42 1 0.000001776 0.000001586 0.000000663 43 1 0.000000451 -0.000000565 -0.000000507 44 1 -0.000001855 -0.000001000 -0.000000270 45 1 -0.000001808 -0.000000728 -0.000000104 46 1 0.000002941 -0.000000327 -0.000000977 47 1 0.000002992 -0.000001902 -0.000002083 48 1 0.000002913 -0.000000815 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000084 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= 4.77D-11 DEPred=-1.92D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.71190591D-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= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.513778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974787 6.693968 2 9 0 -2.038130 10.787587 2.824715 3 9 0 2.440939 9.512467 0.035163 4 8 0 1.047964 8.396771 4.481098 5 7 0 1.087947 11.138981 5.108316 6 7 0 2.083352 10.848629 5.971091 7 7 0 2.747626 12.428204 4.491616 8 7 0 -0.526357 7.362088 6.472246 9 7 0 3.815201 4.285630 11.925229 10 6 0 3.051659 11.648952 5.561550 11 6 0 1.503456 12.072340 4.231506 12 6 0 -0.148081 10.400037 5.135555 13 6 0 -0.088710 9.166192 4.191891 14 6 0 -1.387575 8.313194 4.362776 15 6 0 -1.368404 7.090119 3.438877 16 6 0 -1.515885 7.867163 5.790904 17 6 0 -2.201038 7.295008 8.054201 18 6 0 -0.886083 7.039121 7.760467 19 6 0 3.019306 4.756735 11.220318 20 6 0 0.115070 6.461043 8.663557 21 6 0 -0.087276 6.431124 10.051184 22 6 0 0.859985 5.870690 10.893294 23 6 0 2.038733 5.334199 10.354919 24 6 0 2.256672 5.368003 8.970767 25 6 0 1.300299 5.927602 8.137030 26 6 0 0.048401 9.649377 2.757044 27 6 0 1.189585 9.340265 2.017444 28 6 0 1.330592 9.824674 0.724671 29 6 0 0.366466 10.621252 0.122428 30 6 0 -0.777360 10.936648 0.850033 31 6 0 -0.915592 10.450052 2.140768 32 1 0 4.011458 11.675307 6.058990 33 1 0 0.873609 12.455462 3.441219 34 1 0 0.878914 7.970456 5.343518 35 1 0 -2.246656 8.942984 4.115819 36 1 0 -2.738716 7.101017 8.971619 37 1 0 -0.983915 6.867230 10.480746 38 1 0 0.701027 5.852569 11.966628 39 1 0 3.171263 4.953725 8.558866 40 1 0 1.460923 5.950248 7.064511 41 1 0 1.965236 8.729727 2.462904 42 1 0 0.512646 10.983704 -0.889367 43 1 0 -1.563618 11.555347 0.430267 44 1 0 -0.969560 11.061139 4.855768 45 1 0 -0.295183 10.072933 6.166290 46 1 0 -0.483393 6.483234 3.642196 47 1 0 -2.259515 6.476103 3.593536 48 1 0 -1.340548 7.402892 2.391823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629169 4.240705 4.790772 0.000000 5 N 5.404234 3.887244 5.496637 2.813310 0.000000 6 N 5.880664 5.185559 6.094952 3.050199 1.348895 7 N 7.594308 5.326691 5.334375 4.375090 2.190194 8 N 2.554237 5.227235 7.407092 2.741118 4.327957 9 N 9.347171 12.623640 13.060708 8.942828 10.043737 10 C 7.166386 5.842788 5.956384 3.969742 2.078860 11 C 6.565025 4.021503 5.004110 3.712085 1.346330 12 C 4.052360 3.010392 5.788334 2.423202 1.440328 13 C 4.016550 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901187 2.439843 3.830028 15 C 3.745345 3.807492 5.653683 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927354 4.236822 17 C 1.715935 6.290641 9.527332 4.953480 5.854212 18 C 2.542637 6.303956 8.767374 4.042031 5.266835 19 C 8.187103 11.508040 12.167958 7.909055 9.045429 20 C 3.981205 7.579402 9.442989 4.702159 5.955614 21 C 4.702655 8.660627 10.779945 6.014848 6.926545 22 C 6.077075 9.883163 11.561183 6.894395 7.827696 23 C 6.762002 10.152055 11.140784 6.697966 7.882026 24 C 6.290517 9.251550 9.851679 5.549013 7.041921 25 C 4.973160 7.936324 8.932668 4.418858 6.031308 26 C 5.250955 2.377753 3.626516 2.353829 2.971204 27 C 6.422947 3.628301 2.350528 2.641936 3.577597 28 C 7.600969 4.084809 1.343788 4.028589 4.582861 29 C 7.841918 3.621063 2.353818 4.940724 5.064351 30 C 6.917149 2.347579 3.612445 4.792433 4.653309 31 C 5.584534 1.357130 4.071725 3.680850 3.646248 32 H 7.950014 6.917087 6.590212 4.692636 3.120632 33 H 6.755100 3.411760 4.766441 4.193414 2.135012 34 H 4.103579 4.773860 5.744246 0.976776 3.184112 35 H 2.854104 2.261192 6.240962 3.359508 4.114247 36 H 2.453040 7.201808 10.606798 6.015206 6.773006 37 H 4.428905 8.665759 11.306507 6.516426 7.169622 38 H 6.780368 10.743926 12.600873 7.913690 8.667889 39 H 7.116239 9.698051 9.693762 5.743793 7.382675 40 H 4.909276 7.322505 7.941132 3.581904 5.557766 41 H 6.564035 4.515820 2.594784 2.241730 3.684066 42 H 8.880978 4.509914 2.595691 5.985038 6.027212 43 H 7.355701 2.558905 4.512865 5.762481 5.393356 44 H 4.124483 2.311244 6.104762 3.362980 2.074409 45 H 3.460569 3.835977 6.737300 2.730098 2.041768 46 H 4.225124 4.648971 5.544245 2.590451 5.127826 47 H 3.521544 4.385087 6.631424 3.926340 5.936538 48 H 4.645032 3.482839 4.929888 3.325335 5.218743 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383800 6.348810 0.000000 9 N 9.029065 11.076996 7.618973 0.000000 10 C 1.321310 1.358097 5.657630 9.762066 0.000000 11 C 2.204520 1.319944 5.597101 11.187958 2.084516 12 C 2.424592 3.593499 3.340505 9.959581 3.461156 13 C 3.273224 4.333054 2.940467 9.943084 4.231073 14 C 4.589384 5.835220 2.469041 10.024014 5.680770 15 C 5.696764 6.822398 3.159800 10.332139 6.695197 16 C 4.677191 6.377207 1.303263 8.881318 5.934391 17 C 5.943364 7.970633 2.304699 7.761208 7.263675 18 C 5.150899 7.275400 1.375945 6.857772 6.449155 19 C 8.095775 10.207874 6.473313 1.162879 8.917700 20 C 5.511300 7.742252 2.454619 5.390909 6.720150 21 C 6.393210 8.655082 3.724014 4.831617 7.565412 22 C 7.106657 9.356583 4.867430 3.508648 8.162061 23 C 7.044777 9.230697 5.076137 2.592529 7.992404 24 C 6.250229 8.375576 4.238424 3.511323 7.190626 25 C 5.433320 7.592208 2.857608 4.834383 6.514154 26 C 3.988650 4.244577 4.400542 11.270057 4.569805 27 C 4.324963 4.252574 5.167485 11.428359 4.621476 28 C 5.398153 4.793352 6.522822 12.739969 5.448437 29 C 6.099693 5.293845 7.193015 13.832570 6.152274 30 C 5.866572 5.283123 6.667066 13.710858 6.112869 31 C 4.880973 4.781081 5.333735 12.494646 5.373843 32 H 2.099694 2.149602 6.274265 9.437087 1.081367 33 H 3.231973 2.148492 6.090115 12.139916 3.144864 34 H 3.182515 4.908089 1.902347 8.094359 4.277815 35 H 5.081583 6.101707 3.318345 10.928126 6.122462 36 H 6.804418 8.862804 3.348067 7.720366 8.114230 37 H 6.752529 8.984348 4.064765 5.637615 7.959222 38 H 7.925774 10.163825 5.828666 3.486416 8.952572 39 H 6.529167 8.519966 4.881248 3.491906 7.336503 40 H 5.057383 7.087969 2.508655 5.651563 6.104471 41 H 4.100131 4.290284 4.914600 10.616400 4.393609 42 H 7.039265 6.003057 8.269763 14.831890 6.964444 43 H 6.670875 5.986924 7.427304 14.625821 6.902145 44 H 3.257204 3.977303 4.061085 10.898567 4.124785 45 H 2.509429 4.196489 2.737834 9.140762 3.748453 46 H 5.573922 6.819359 2.963683 9.587284 6.547149 47 H 6.605471 7.829783 3.475022 10.541227 7.670725 48 H 6.033851 6.809996 4.161060 11.277629 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744099 2.547243 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952257 2.506222 1.501652 2.481447 17 C 7.152565 4.730152 4.783377 3.914721 4.694302 18 C 6.595208 4.327883 4.230245 3.663204 4.348721 19 C 10.230317 8.882767 8.860127 8.893531 9.232958 20 C 7.284049 5.294500 5.230216 4.917838 5.467515 21 C 8.259686 6.318178 6.466213 6.131146 6.767434 22 C 9.124360 7.394778 7.527891 7.325641 7.875345 23 C 9.120596 7.595172 7.562612 7.517964 7.907179 24 C 8.244761 6.768535 6.539474 6.571779 6.834374 25 C 7.283694 5.577574 5.289794 5.211594 5.526849 26 C 3.187785 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554586 2.528351 3.632796 3.691468 28 C 4.168905 4.687581 3.803897 4.786315 4.704177 29 C 4.503656 5.044317 4.345678 5.136569 5.145630 30 C 4.233944 4.364590 3.844057 4.426538 4.674102 31 C 3.585359 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447562 5.156849 6.582591 7.538690 33 H 1.080761 2.852963 3.508399 4.808389 5.814941 34 H 4.295589 2.645909 1.921542 2.493250 3.074588 35 H 4.885652 2.750796 2.170792 1.093454 2.159325 36 H 8.073336 5.684216 5.842369 4.953422 5.699921 37 H 8.504893 6.461456 6.755465 6.299469 7.055879 38 H 9.957990 8.250091 8.488245 8.260478 8.862088 39 H 8.496017 7.238744 6.887871 7.048135 7.168475 40 H 6.745943 5.109833 4.582096 4.582230 4.738103 41 H 3.809758 3.794616 2.720036 3.876127 3.841093 42 H 5.328243 6.089082 5.429933 6.190919 6.118174 43 H 4.911582 5.047595 4.693957 5.099723 5.387774 44 H 2.743727 1.090947 2.192590 2.822938 4.235051 45 H 3.313023 1.091353 2.182444 2.746391 4.181838 46 H 5.960953 4.205223 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508134 2.174146 1.093167 48 H 5.768582 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720222 10.217203 6.712438 27 C 4.871201 7.219545 6.525793 10.442677 7.322248 28 C 6.131966 8.520189 7.885137 11.776858 8.707320 29 C 6.577224 8.976023 8.528785 12.829391 9.503758 30 C 5.863392 8.196855 7.934522 12.654992 9.048682 31 C 4.511670 6.824614 6.573914 11.416458 7.715001 32 H 6.717540 7.858944 6.955225 8.688516 7.011003 33 H 5.681830 7.573860 7.147669 11.152973 7.986318 34 H 2.438419 4.158140 3.134364 7.031789 3.726183 35 H 2.120691 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174066 5.881999 4.631239 2.673055 3.409293 40 H 3.762715 4.024652 2.679261 4.596060 2.151553 41 H 4.892628 7.118908 6.249187 9.674090 6.856977 42 H 7.645508 10.047784 9.609153 13.845684 10.576904 43 H 6.507028 8.756778 8.636387 13.551735 9.826342 44 H 3.372601 5.092177 4.961943 9.806328 6.069314 45 H 2.548813 3.861782 3.477726 8.049286 4.410262 46 H 2.756492 4.803652 4.175085 8.525118 5.056948 47 H 2.704896 4.535588 4.423417 9.433451 5.598571 48 H 3.435119 5.728403 5.400112 10.195725 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973709 9.007536 8.961579 7.862378 6.660563 27 C 8.639123 9.535580 9.288870 8.078752 7.007699 28 C 10.025486 10.920455 10.649296 9.419005 8.374434 29 C 10.786252 11.782315 11.638440 10.462438 9.334679 30 C 10.268259 11.367142 11.386865 10.303470 9.083366 31 C 8.911373 10.036430 10.117918 9.085119 7.830573 32 H 7.761359 8.185099 7.909254 7.165180 6.686160 33 H 8.994865 9.944488 9.993456 9.095101 8.052680 34 H 5.046303 5.933749 5.780066 4.672036 3.486333 35 H 6.797126 8.063769 8.385360 7.525356 6.151712 36 H 2.940128 4.261125 5.278180 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190138 8.970347 8.591793 7.330648 6.363155 42 H 11.865140 12.848917 12.675955 11.480418 10.375953 43 H 10.999968 12.151712 12.254727 11.216862 9.963319 44 H 7.014829 8.169438 8.490485 7.730045 6.501703 45 H 5.329015 6.429450 6.741467 6.042635 4.859336 46 H 6.421429 7.399885 7.262373 6.094700 4.867629 47 H 6.813359 7.961424 8.092910 7.109040 5.797971 48 H 7.821817 8.914314 8.894377 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541936 5.454308 6.250347 7.045549 7.114185 33 H 3.003860 3.439685 3.809135 3.825688 3.427352 34 H 3.193490 3.610493 4.997589 5.877849 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272077 8.294957 9.591127 10.017104 9.193429 37 H 8.274152 9.081161 10.453919 11.100043 10.457221 38 H 9.982891 10.554097 11.939663 12.772522 12.313089 39 H 8.090893 8.121513 9.406850 10.543302 10.526780 40 H 5.850901 6.085944 7.431133 8.438521 8.276100 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959722 4.887279 4.937911 4.012275 45 H 3.452594 4.467019 5.684716 6.104645 5.407503 46 H 3.330279 3.687993 4.792464 5.498565 5.264550 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666320 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413231 0.000000 33 H 2.985645 4.160225 0.000000 34 H 4.430153 4.904147 4.871761 0.000000 35 H 2.818476 7.099682 4.746434 3.496032 0.000000 36 H 7.823064 8.658659 8.503193 5.196757 5.216681 37 H 9.077252 8.223338 9.177891 5.574795 6.812897 38 H 10.968036 8.931036 10.784739 6.955765 8.937265 39 H 9.386372 7.220454 9.367261 4.969304 8.062797 40 H 7.080911 6.347645 7.469338 2.716945 5.603338 41 H 3.370826 5.078907 4.003730 3.170887 4.529640 42 H 3.392104 7.810228 4.588065 6.932726 6.068787 43 H 2.137154 7.923281 3.976947 6.554193 4.568837 44 H 2.783444 5.160958 2.709678 3.634155 2.581681 45 H 4.090471 4.596332 3.803752 2.544773 3.047862 46 H 4.263417 7.280261 6.127753 2.638599 3.063296 47 H 4.439474 8.510892 6.752214 3.891691 2.521596 48 H 3.086876 7.768243 5.615353 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194097 8.743693 10.009846 7.271412 5.399502 42 H 11.085380 12.184602 13.843433 11.519462 9.460396 43 H 9.704463 11.105252 13.066672 11.492373 9.196640 44 H 5.979357 7.016371 8.971310 8.255898 6.075114 45 H 4.761618 5.418987 7.242087 6.629250 4.570257 46 H 5.819870 6.867586 8.431889 6.314234 3.971987 47 H 5.435432 7.015255 8.902936 7.514352 5.115256 48 H 6.733477 8.114480 9.912034 8.024168 5.638477 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446831 5.933760 4.492460 0.000000 45 H 4.541890 7.159916 6.058749 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760917 4.392313 47 H 4.919926 6.935399 6.024057 4.927450 4.838889 48 H 3.562830 5.198341 4.597863 4.426220 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697886670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3154117462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000016 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3568 1024. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000003063 -0.000002097 2 9 -0.000000431 -0.000001532 -0.000001010 3 9 0.000002480 0.000003093 0.000001554 4 8 0.000000818 0.000000993 0.000000145 5 7 -0.000002613 0.000001396 0.000001539 6 7 -0.000002131 0.000000844 0.000001122 7 7 -0.000003278 0.000002966 0.000003027 8 7 0.000000421 -0.000001027 -0.000000721 9 7 -0.000000233 0.000001659 0.000001255 10 6 -0.000002693 0.000002471 0.000002261 11 6 -0.000001824 0.000000370 0.000000746 12 6 -0.000001604 -0.000000122 0.000000289 13 6 0.000000365 -0.000000096 -0.000000156 14 6 0.000000821 -0.000001297 -0.000001183 15 6 0.000002541 -0.000001043 -0.000001409 16 6 0.000000154 -0.000001844 -0.000001411 17 6 -0.000000519 -0.000003023 -0.000001941 18 6 -0.000000163 -0.000001486 -0.000000891 19 6 -0.000000295 0.000001070 0.000000802 20 6 -0.000000183 -0.000000883 -0.000000584 21 6 -0.000000988 -0.000001415 -0.000000751 22 6 -0.000001107 -0.000000722 -0.000000283 23 6 -0.000000189 0.000000425 0.000000368 24 6 0.000000629 0.000000930 0.000000487 25 6 0.000000602 0.000000281 0.000000035 26 6 0.000000777 0.000000388 0.000000137 27 6 0.000001398 0.000001520 0.000000763 28 6 0.000001854 0.000001930 0.000000900 29 6 0.000001446 0.000001219 0.000000501 30 6 0.000000724 0.000000048 -0.000000149 31 6 0.000000418 -0.000000313 -0.000000378 32 1 -0.000003212 0.000003160 0.000003022 33 1 -0.000002246 0.000000862 0.000001234 34 1 0.000000619 0.000000408 0.000000373 35 1 0.000000443 -0.000002021 -0.000001492 36 1 -0.000000912 -0.000003533 -0.000002301 37 1 -0.000001645 -0.000002324 -0.000001192 38 1 -0.000001690 -0.000001140 -0.000000370 39 1 0.000001262 0.000001834 0.000000967 40 1 0.000001311 0.000000653 0.000000100 41 1 0.000001698 0.000002106 0.000001086 42 1 0.000001783 0.000001576 0.000000659 43 1 0.000000441 -0.000000563 -0.000000511 44 1 -0.000001900 -0.000001062 -0.000000213 45 1 -0.000001838 -0.000000703 0.000000013 46 1 0.000002966 -0.000000315 -0.000000960 47 1 0.000002986 -0.000001881 -0.000002078 48 1 0.000002918 -0.000000794 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000094 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= -2.46D-11 DEPred=-2.51D-11 R= 9.77D-01 Trust test= 9.77D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.22857416D-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= 2.83018573D-03 Quartic linear search produced a step of -0.24239. Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 -0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 -0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 -0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 -0.00000 0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 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-0.00000 0.00000 -0.00000 -0.00000 0.00435 D101 -3.10098 -0.00000 -0.00000 -0.00000 -0.00000 -3.10098 D102 0.03018 -0.00000 -0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 -0.00000 -0.00000 -0.00000 -0.03132 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 -0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 -0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 -0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 -0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.935454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996093 7.974768 6.693962 2 9 0 -2.038138 10.787589 2.824709 3 9 0 2.440932 9.512468 0.035160 4 8 0 1.047959 8.396778 4.481093 5 7 0 1.087948 11.138971 5.108328 6 7 0 2.083334 10.848613 5.971124 7 7 0 2.747654 12.428167 4.491647 8 7 0 -0.526357 7.362093 6.472243 9 7 0 3.815215 4.285657 11.925227 10 6 0 3.051658 11.648922 5.561595 11 6 0 1.503488 12.072311 4.231513 12 6 0 -0.148089 10.400041 5.135552 13 6 0 -0.088717 9.166196 4.191888 14 6 0 -1.387580 8.313196 4.362773 15 6 0 -1.368410 7.090124 3.438870 16 6 0 -1.515889 7.867161 5.790900 17 6 0 -2.201042 7.294990 8.054193 18 6 0 -0.886083 7.039119 7.760462 19 6 0 3.019318 4.756757 11.220316 20 6 0 0.115073 6.461047 8.663553 21 6 0 -0.087268 6.431138 10.051180 22 6 0 0.859996 5.870710 10.893291 23 6 0 2.038742 5.334216 10.354916 24 6 0 2.256677 5.368010 8.970763 25 6 0 1.300301 5.927604 8.137025 26 6 0 0.048394 9.649381 2.757041 27 6 0 1.189578 9.340268 2.017442 28 6 0 1.330585 9.824676 0.724668 29 6 0 0.366459 10.621254 0.122425 30 6 0 -0.777367 10.936650 0.850028 31 6 0 -0.915599 10.450056 2.140764 32 1 0 4.011447 11.675271 6.059054 33 1 0 0.873660 12.455431 3.441209 34 1 0 0.878912 7.970463 5.343515 35 1 0 -2.246662 8.942986 4.115819 36 1 0 -2.738719 7.100990 8.971609 37 1 0 -0.983906 6.867248 10.480742 38 1 0 0.701041 5.852596 11.966626 39 1 0 3.171266 4.953731 8.558862 40 1 0 1.460921 5.950243 7.064506 41 1 0 1.965229 8.729730 2.462903 42 1 0 0.512640 10.983705 -0.889372 43 1 0 -1.563625 11.555349 0.430262 44 1 0 -0.969557 11.061153 4.855753 45 1 0 -0.295209 10.072939 6.166285 46 1 0 -0.483397 6.483240 3.642185 47 1 0 -2.259519 6.476106 3.593530 48 1 0 -1.340557 7.402900 2.391817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878601 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629172 4.240705 4.790768 0.000000 5 N 5.404238 3.887261 5.496646 2.813297 0.000000 6 N 5.880651 5.185575 6.094984 3.050195 1.348895 7 N 7.594312 5.326724 5.334384 4.375062 2.190194 8 N 2.554237 5.227237 7.407088 2.741117 4.327938 9 N 9.347170 12.623640 13.060700 8.942827 10.043705 10 C 7.166376 5.842813 5.956417 3.969727 2.078860 11 C 6.565039 4.021532 5.004096 3.712053 1.346330 12 C 4.052372 3.010394 5.788334 2.423202 1.440328 13 C 4.016554 2.880683 4.878260 1.402739 2.473103 14 C 2.852418 2.985211 5.901186 2.439844 3.830025 15 C 3.745340 3.807490 5.653678 2.938097 5.021349 16 C 1.737269 4.195228 7.175793 2.927355 4.236816 17 C 1.715935 6.290651 9.527330 4.953482 5.854208 18 C 2.542637 6.303961 8.767370 4.042032 5.266820 19 C 8.187102 11.508041 12.167950 7.909053 9.045398 20 C 3.981205 7.579405 9.442984 4.702159 5.955592 21 C 4.702655 8.660626 10.779937 6.014844 6.926515 22 C 6.077075 9.883162 11.561175 6.894391 7.827664 23 C 6.762002 10.152056 11.140777 6.697965 7.881997 24 C 6.290517 9.251554 9.851674 5.549015 7.041897 25 C 4.973159 7.936330 8.932665 4.418861 6.031288 26 C 5.250959 2.377754 3.626516 2.353827 2.971212 27 C 6.422948 3.628301 2.350528 2.641933 3.577603 28 C 7.600971 4.084810 1.343788 4.028586 4.582872 29 C 7.841922 3.621063 2.353818 4.940721 5.064367 30 C 6.917156 2.347579 3.612445 4.792432 4.653327 31 C 5.584542 1.357130 4.071725 3.680849 3.646264 32 H 7.949996 6.917113 6.590261 4.692626 3.120632 33 H 6.755126 3.411794 4.766398 4.193376 2.135012 34 H 4.103582 4.773862 5.744242 0.976777 3.184093 35 H 2.854104 2.261196 6.240964 3.359509 4.114249 36 H 2.453040 7.201819 10.606797 6.015208 6.773006 37 H 4.428905 8.665756 11.306497 6.516419 7.169590 38 H 6.780368 10.743924 12.600863 7.913685 8.667854 39 H 7.116238 9.698057 9.693759 5.743797 7.382655 40 H 4.909274 7.322514 7.941131 3.581912 5.557754 41 H 6.564034 4.515821 2.594784 2.241726 3.684066 42 H 8.880982 4.509914 2.595691 5.985036 6.027229 43 H 7.355709 2.558905 4.512865 5.762480 5.393377 44 H 4.124515 2.311243 6.104750 3.362979 2.074409 45 H 3.460569 3.835969 6.737306 2.730107 2.041768 46 H 4.225120 4.648968 5.544235 2.590453 5.127819 47 H 3.521535 4.385086 6.631420 3.926342 5.936535 48 H 4.645027 3.482834 4.929885 3.325339 5.218744 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383769 6.348780 0.000000 9 N 9.029017 11.076925 7.618973 0.000000 10 C 1.321310 1.358097 5.657595 9.761993 0.000000 11 C 2.204519 1.319944 5.597079 11.187909 2.084516 12 C 2.424592 3.593499 3.340503 9.959577 3.461155 13 C 3.273226 4.333048 2.940465 9.943082 4.231073 14 C 4.589377 5.835217 2.469042 10.024015 5.680764 15 C 5.696761 6.822391 3.159805 10.332147 6.695192 16 C 4.677173 6.377196 1.303263 8.881318 5.934373 17 C 5.943340 7.970623 2.304699 7.761207 7.263651 18 C 5.150866 7.275372 1.375945 6.857771 6.449117 19 C 8.095727 10.207806 6.473313 1.162879 8.917629 20 C 5.511257 7.742209 2.454619 5.390908 6.720098 21 C 6.393157 8.655030 3.724012 4.831617 7.565349 22 C 7.106603 9.356524 4.867429 3.508648 8.161991 23 C 7.044729 9.230635 5.076137 2.592529 7.992337 24 C 6.250191 8.375521 4.238425 3.511323 7.190569 25 C 5.433286 7.592162 2.857610 4.834383 6.514106 26 C 3.988668 4.244586 4.400540 11.270054 4.569823 27 C 4.324987 4.252577 5.167481 11.428354 4.621498 28 C 5.398183 4.793368 6.522819 12.739963 5.448470 29 C 6.099724 5.293876 7.193014 13.832565 6.152314 30 C 5.866599 5.283160 6.667066 13.710855 6.112906 31 C 4.880994 4.781108 5.333736 12.494644 5.373871 32 H 2.099694 2.149602 6.274225 9.436996 1.081367 33 H 3.231972 2.148492 6.090099 12.139873 3.144864 34 H 3.182495 4.908054 1.902347 8.094357 4.277785 35 H 5.081578 6.101715 3.318344 10.928125 6.122463 36 H 6.804395 8.862797 3.348067 7.720364 8.114207 37 H 6.752472 8.984298 4.064762 5.637616 7.959158 38 H 7.925715 10.163762 5.828664 3.486416 8.952498 39 H 6.529137 8.519911 4.881250 3.491906 7.336451 40 H 5.057362 7.087932 2.508659 5.651563 6.104435 41 H 4.100150 4.290271 4.914595 10.616394 4.393621 42 H 7.039299 6.003093 8.269762 14.831884 6.964488 43 H 6.670903 5.986968 7.427305 14.625819 6.902186 44 H 3.257202 3.977305 4.061097 10.898571 4.124785 45 H 2.509427 4.196489 2.737833 9.140768 3.748452 46 H 5.573917 6.819342 2.963690 9.587295 6.547138 47 H 6.605463 7.829778 3.475027 10.541236 7.670718 48 H 6.033855 6.809997 4.161065 11.277637 6.882423 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313938 1.554477 0.000000 14 C 4.744096 2.547243 1.563284 0.000000 15 C 5.805021 3.914520 2.552396 1.532928 0.000000 16 C 5.406627 2.952261 2.506223 1.501652 2.481447 17 C 7.152567 4.730161 4.783380 3.914722 4.694300 18 C 6.595192 4.327885 4.230245 3.663204 4.348724 19 C 10.230271 8.882763 8.860125 8.893532 9.232965 20 C 7.284021 5.294499 5.230215 4.917838 5.467519 21 C 8.259653 6.318172 6.466208 6.131144 6.767439 22 C 9.124320 7.394771 7.527887 7.325640 7.875351 23 C 9.120553 7.595169 7.562610 7.517965 7.907186 24 C 8.244722 6.768536 6.539475 6.571781 6.834381 25 C 7.283662 5.577578 5.289797 5.211596 5.526855 26 C 3.187782 2.501881 1.520215 2.534914 3.003668 27 C 3.530539 3.554586 2.528350 3.632795 3.691464 28 C 4.168899 4.687581 3.803897 4.786314 4.704173 29 C 4.503666 5.044318 4.345678 5.136569 5.145626 30 C 4.233965 4.364591 3.844057 4.426539 4.674099 31 C 3.585376 3.091977 2.557174 3.118695 3.630325 32 H 3.128483 4.447562 5.156850 6.582584 7.538687 33 H 1.080761 2.852963 3.508383 4.808388 5.814929 34 H 4.295556 2.645908 1.921543 2.493253 3.074593 35 H 4.885661 2.750795 2.170792 1.093455 2.159325 36 H 8.073343 5.684227 5.842373 4.953422 5.699918 37 H 8.504862 6.461446 6.755458 6.299466 7.055882 38 H 9.957949 8.250082 8.488239 8.260476 8.862094 39 H 8.495977 7.238748 6.887874 7.048138 7.168483 40 H 6.745916 5.109842 4.582103 4.582234 4.738108 41 H 3.809729 3.794615 2.720034 3.876124 3.841090 42 H 5.328255 6.089083 5.429933 6.190919 6.118169 43 H 4.911613 5.047597 4.693958 5.099725 5.387771 44 H 2.743732 1.090946 2.192591 2.822949 4.235057 45 H 3.313026 1.091353 2.182444 2.746384 4.181834 46 H 5.960934 4.205224 2.766984 2.164609 1.092196 47 H 6.773828 4.715213 3.508134 2.174146 1.093167 48 H 5.768576 4.234727 2.813641 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228034 0.000000 21 C 4.717319 3.033519 2.501027 3.717702 1.402621 22 C 5.972021 4.411236 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265265 1.429651 2.798385 24 C 5.530780 4.942126 3.759571 2.452700 2.423958 25 C 4.146939 3.759788 2.481440 3.719218 1.402341 26 C 3.850662 6.217953 5.720222 10.217200 6.712437 27 C 4.871199 7.219545 6.525791 10.442672 7.322245 28 C 6.131965 8.520190 7.885135 11.776852 8.707317 29 C 6.577224 8.976026 8.528785 12.829387 9.503757 30 C 5.863395 8.196861 7.934524 12.654989 9.048682 31 C 4.511673 6.824620 6.573916 11.416456 7.715002 32 H 6.717518 7.858909 6.955178 8.688428 7.010940 33 H 5.681832 7.573874 7.147663 11.152934 7.986299 34 H 2.438421 4.158143 3.134365 7.031787 3.726183 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824671 2.748185 2.727458 4.585514 2.162159 38 H 6.863879 5.080326 4.649582 2.670627 3.409378 39 H 6.174067 5.881996 4.631239 2.673055 3.409293 40 H 3.762717 4.024649 2.679260 4.596060 2.151553 41 H 4.892625 7.118906 6.249183 9.674084 6.856972 42 H 7.645509 10.047787 9.609153 13.845679 10.576902 43 H 6.507032 8.756785 8.636390 13.551733 9.826343 44 H 3.372620 5.092205 4.961961 9.806334 6.069327 45 H 2.548810 3.861787 3.477729 8.049292 4.410266 46 H 2.756493 4.803650 4.175089 8.525129 5.056955 47 H 2.704895 4.535582 4.423419 9.433459 5.598576 48 H 3.435119 5.728401 5.400114 10.195733 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973704 9.007531 8.961576 7.862379 6.660565 27 C 8.639116 9.535573 9.288865 8.078751 7.007698 28 C 10.025480 10.920448 10.649291 9.419002 8.374433 29 C 10.786247 11.782309 11.638436 10.462437 9.334679 30 C 10.268256 11.367138 11.386863 10.303471 9.083368 31 C 8.911370 10.036427 10.117917 9.085120 7.830577 32 H 7.761281 8.185012 7.909171 7.165111 6.686101 33 H 8.994844 9.944459 9.993422 9.095067 8.052654 34 H 5.046299 5.933745 5.780065 4.672037 3.486336 35 H 6.797122 8.063766 8.385359 7.525357 6.151713 36 H 2.940131 4.261127 5.278179 5.287457 4.288013 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190130 8.970339 8.591787 7.330645 6.363152 42 H 11.865135 12.848911 12.675951 11.480416 10.375953 43 H 10.999966 12.151709 12.254726 11.216864 9.963322 44 H 7.014837 8.169444 8.490492 7.730056 6.501717 45 H 5.329012 6.429449 6.741473 6.042647 4.859349 46 H 6.421437 7.399894 7.262383 6.094710 4.867637 47 H 6.813365 7.961431 8.092917 7.109046 5.797976 48 H 7.821822 8.914320 8.894384 7.769389 6.492922 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541959 5.454339 6.250391 7.045598 7.114229 33 H 3.003842 3.439645 3.809100 3.825675 3.427361 34 H 3.193489 3.610490 4.997586 5.877847 5.633201 35 H 2.759086 4.045834 5.007393 5.058872 4.098648 36 H 7.272081 8.294958 9.591128 10.017108 9.193436 37 H 8.274145 9.081151 10.453910 11.100036 10.457215 38 H 9.982884 10.554088 11.939655 12.772515 12.313084 39 H 8.090896 8.121513 9.406849 10.543303 10.526782 40 H 5.850907 6.085947 7.431135 8.438524 8.276105 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726521 3.959712 4.887268 4.937899 4.012265 45 H 3.452594 4.467023 5.684719 6.104646 5.407500 46 H 3.330275 3.687986 4.792456 5.498557 5.264544 47 H 4.011963 4.752236 5.686135 6.010539 5.442429 48 H 2.666318 3.208603 3.972328 4.292068 3.896368 31 32 33 34 35 31 C 0.000000 32 H 6.413262 0.000000 33 H 2.985654 4.160225 0.000000 34 H 4.430154 4.904118 4.871728 0.000000 35 H 2.818480 7.099681 4.746449 3.496034 0.000000 36 H 7.823072 8.658624 8.503214 5.196759 5.216681 37 H 9.077247 8.223258 9.177874 5.574789 6.812891 38 H 10.968031 8.930943 10.784709 6.955760 8.937260 39 H 9.386375 7.220391 9.367224 4.969308 8.062799 40 H 7.080918 6.347603 7.469312 2.716953 5.603341 41 H 3.370826 5.078929 4.003680 3.170883 4.529640 42 H 3.392104 7.810284 4.588054 6.932724 6.068790 43 H 2.137154 7.923327 3.976972 6.554193 4.568842 44 H 2.783436 5.160956 2.709685 3.634159 2.581692 45 H 4.090467 4.596330 3.803756 2.544782 3.047847 46 H 4.263413 7.280252 6.127729 2.638606 3.063296 47 H 4.439474 8.510884 6.752210 3.891697 2.521596 48 H 3.086872 7.768251 5.615340 3.736401 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326261 0.000000 38 H 4.728696 2.465038 0.000000 39 H 6.301509 4.961918 4.303815 0.000000 40 H 4.753761 4.299854 4.961626 2.480205 0.000000 41 H 8.194094 8.743683 10.009836 7.271411 5.399502 42 H 11.085384 12.184595 13.843426 11.519462 9.460398 43 H 9.704472 11.105248 13.066667 11.492376 9.196645 44 H 5.979389 7.016377 8.971313 8.255909 6.075130 45 H 4.761625 5.418976 7.242083 6.629266 4.570275 46 H 5.819867 6.867593 8.431899 6.314244 3.971994 47 H 5.435425 7.015260 8.902944 7.514358 5.115259 48 H 6.733473 8.114482 9.912039 8.024177 5.638485 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446823 5.933748 4.492452 0.000000 45 H 4.541897 7.159916 6.058744 1.774487 0.000000 46 H 3.526073 6.463844 6.099970 4.760922 4.392315 47 H 4.919922 6.935396 6.024055 4.927460 4.838883 48 H 3.562829 5.198336 4.597857 4.426221 4.740091 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334360 0.0738688 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3702394011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3158624707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000016 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000250 -0.000003205 -0.000002176 2 9 -0.000000314 -0.000001544 -0.000000931 3 9 0.000002508 0.000003098 0.000001541 4 8 0.000000591 0.000000736 0.000000541 5 7 -0.000002029 0.000000648 0.000001170 6 7 -0.000002444 0.000001393 0.000001512 7 7 -0.000002750 0.000002369 0.000002500 8 7 0.000000412 -0.000001077 -0.000000854 9 7 -0.000000272 0.000001655 0.000001223 10 6 -0.000002842 0.000002505 0.000002255 11 6 -0.000002442 0.000001426 0.000001598 12 6 -0.000001533 -0.000000277 0.000000074 13 6 0.000000302 -0.000000168 -0.000000125 14 6 0.000000858 -0.000001389 -0.000001160 15 6 0.000002507 -0.000001009 -0.000001363 16 6 0.000000336 -0.000001698 -0.000001296 17 6 -0.000000554 -0.000002772 -0.000001866 18 6 -0.000000110 -0.000001595 -0.000001112 19 6 -0.000000430 0.000001206 0.000000682 20 6 -0.000000135 -0.000000913 -0.000000652 21 6 -0.000001013 -0.000001474 -0.000000666 22 6 -0.000000873 -0.000000831 -0.000000314 23 6 -0.000000156 0.000000382 0.000000389 24 6 0.000000606 0.000000908 0.000000702 25 6 0.000000702 0.000000305 0.000000029 26 6 0.000000678 0.000000417 0.000000060 27 6 0.000001531 0.000001542 0.000000598 28 6 0.000001769 0.000001959 0.000000907 29 6 0.000001491 0.000001225 0.000000493 30 6 0.000000777 0.000000043 -0.000000163 31 6 0.000000283 -0.000000396 -0.000000396 32 1 -0.000003205 0.000003129 0.000002986 33 1 -0.000002266 0.000000921 0.000001192 34 1 0.000000587 0.000000491 0.000000259 35 1 0.000000476 -0.000001953 -0.000001553 36 1 -0.000000960 -0.000003513 -0.000002216 37 1 -0.000001700 -0.000002297 -0.000001197 38 1 -0.000001708 -0.000001127 -0.000000413 39 1 0.000001200 0.000001860 0.000000965 40 1 0.000001291 0.000000651 0.000000109 41 1 0.000001672 0.000002135 0.000001061 42 1 0.000001774 0.000001579 0.000000677 43 1 0.000000447 -0.000000566 -0.000000504 44 1 -0.000002008 -0.000001122 -0.000000183 45 1 -0.000001696 -0.000000609 -0.000000016 46 1 0.000002972 -0.000000332 -0.000000963 47 1 0.000003001 -0.000001901 -0.000002100 48 1 0.000002918 -0.000000816 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003513 RMS 0.000001492 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 0.000000049 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= -1.23D-11 DEPred=-2.94D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.20469990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25601 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86220 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09006 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 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0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.216563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974801 6.693974 2 9 0 -2.038123 10.787587 2.824722 3 9 0 2.440941 9.512464 0.035163 4 8 0 1.047969 8.396766 4.481099 5 7 0 1.087951 11.138988 5.108302 6 7 0 2.083377 10.848635 5.971053 7 7 0 2.747601 12.428240 4.491588 8 7 0 -0.526357 7.362084 6.472251 9 7 0 3.815188 4.285611 11.925236 10 6 0 3.051665 11.648978 5.561505 11 6 0 1.503434 12.072359 4.231492 12 6 0 -0.148071 10.400034 5.135559 13 6 0 -0.088703 9.166189 4.191895 14 6 0 -1.387570 8.313193 4.362780 15 6 0 -1.368401 7.090118 3.438882 16 6 0 -1.515883 7.867165 5.790909 17 6 0 -2.201038 7.295015 8.054206 18 6 0 -0.886085 7.039121 7.760473 19 6 0 3.019294 4.756718 11.220324 20 6 0 0.115066 6.461038 8.663563 21 6 0 -0.087288 6.431105 10.051188 22 6 0 0.859971 5.870667 10.893298 23 6 0 2.038724 5.334186 10.354925 24 6 0 2.256671 5.368004 8.970775 25 6 0 1.300301 5.927607 8.137037 26 6 0 0.048406 9.649375 2.757047 27 6 0 1.189589 9.340262 2.017446 28 6 0 1.330595 9.824673 0.724673 29 6 0 0.366469 10.621252 0.122432 30 6 0 -0.777356 10.936648 0.850038 31 6 0 -0.915587 10.450052 2.140773 32 1 0 4.011473 11.675340 6.058928 33 1 0 0.873567 12.455481 3.441221 34 1 0 0.878921 7.970449 5.343519 35 1 0 -2.246649 8.942985 4.115822 36 1 0 -2.738718 7.101029 8.971624 37 1 0 -0.983931 6.867202 10.480749 38 1 0 0.701006 5.852535 11.966631 39 1 0 3.171266 4.953735 8.558875 40 1 0 1.460930 5.950263 7.064519 41 1 0 1.965240 8.729723 2.462905 42 1 0 0.512648 10.983705 -0.889364 43 1 0 -1.563614 11.555349 0.430274 44 1 0 -0.969559 11.061129 4.855783 45 1 0 -0.295156 10.072929 6.166296 46 1 0 -0.483391 6.483231 3.642202 47 1 0 -2.259513 6.476104 3.593540 48 1 0 -1.340544 7.402890 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878583 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790772 0.000000 5 N 5.404235 3.887230 5.496627 2.813319 0.000000 6 N 5.880684 5.185546 6.094916 3.050196 1.348895 7 N 7.594309 5.326663 5.334371 4.375117 2.190194 8 N 2.554237 5.227234 7.407097 2.741123 4.327972 9 N 9.347171 12.623640 13.060719 8.942833 10.043763 10 C 7.166401 5.842767 5.956353 3.969756 2.078860 11 C 6.565017 4.021476 5.004114 3.712106 1.346330 12 C 4.052355 3.010393 5.788333 2.423203 1.440328 13 C 4.016548 2.880683 4.878260 1.402739 2.473106 14 C 2.852417 2.985208 5.901188 2.439844 3.830029 15 C 3.745349 3.807493 5.653685 2.938093 5.021352 16 C 1.737269 4.195220 7.175798 2.927357 4.236830 17 C 1.715935 6.290636 9.527334 4.953484 5.854223 18 C 2.542637 6.303953 8.767379 4.042036 5.266852 19 C 8.187103 11.508040 12.167968 7.909060 9.045455 20 C 3.981205 7.579401 9.442996 4.702165 5.955636 21 C 4.702655 8.660630 10.779957 6.014859 6.926577 22 C 6.077075 9.883166 11.561196 6.894405 7.827729 23 C 6.762003 10.152056 11.140794 6.697972 7.882052 24 C 6.290518 9.251546 9.851684 5.549014 7.041936 25 C 4.973161 7.936320 8.932672 4.418857 6.031319 26 C 5.250952 2.377753 3.626516 2.353829 2.971195 27 C 6.422947 3.628301 2.350528 2.641936 3.577588 28 C 7.600968 4.084809 1.343788 4.028589 4.582849 29 C 7.841914 3.621063 2.353818 4.940724 5.064335 30 C 6.917144 2.347579 3.612445 4.792434 4.653292 31 C 5.584529 1.357130 4.071725 3.680851 3.646234 32 H 7.950037 6.917066 6.590171 4.692648 3.120632 33 H 6.755078 3.411726 4.766470 4.193439 2.135012 34 H 4.103583 4.773861 5.744246 0.976776 3.184126 35 H 2.854102 2.261190 6.240960 3.359508 4.114244 36 H 2.453039 7.201802 10.606800 6.015210 6.773017 37 H 4.428904 8.665766 11.306522 6.516440 7.169661 38 H 6.780367 10.743932 12.600888 7.913702 8.667928 39 H 7.116240 9.698045 9.693764 5.743788 7.382683 40 H 4.909278 7.322497 7.941130 3.581895 5.557766 41 H 6.564036 4.515820 2.594784 2.241730 3.684063 42 H 8.880974 4.509914 2.595691 5.985039 6.027195 43 H 7.355694 2.558906 4.512865 5.762482 5.393338 44 H 4.124459 2.311248 6.104773 3.362981 2.074409 45 H 3.460576 3.835986 6.737295 2.730092 2.041768 46 H 4.225129 4.648973 5.544249 2.590449 5.127829 47 H 3.521551 4.385087 6.631425 3.926339 5.936540 48 H 4.645035 3.482842 4.929888 3.325332 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383828 6.348839 0.000000 9 N 9.029105 11.077061 7.618972 0.000000 10 C 1.321310 1.358097 5.657664 9.762131 0.000000 11 C 2.204519 1.319944 5.597118 11.187999 2.084516 12 C 2.424593 3.593499 3.340506 9.959583 3.461156 13 C 3.273219 4.333061 2.940469 9.943086 4.231074 14 C 4.589388 5.835225 2.469041 10.024013 5.680776 15 C 5.696764 6.822405 3.159799 10.332136 6.695202 16 C 4.677209 6.377220 1.303263 8.881317 5.934411 17 C 5.943396 7.970651 2.304699 7.761209 7.263708 18 C 5.150934 7.275430 1.375945 6.857772 6.449195 19 C 8.095816 10.207936 6.473312 1.162879 8.917765 20 C 5.511340 7.742294 2.454619 5.390908 6.720201 21 C 6.393267 8.655136 3.724016 4.831616 7.565479 22 C 7.106714 9.356645 4.867431 3.508647 8.162133 23 C 7.044819 9.230755 5.076137 2.592529 7.992466 24 C 6.250255 8.375624 4.238422 3.511323 7.190673 25 C 5.433343 7.592247 2.857606 4.834383 6.514194 26 C 3.988630 4.244570 4.400544 11.270061 4.569788 27 C 4.324934 4.252574 5.167489 11.428367 4.621456 28 C 5.398119 4.793341 6.522826 12.739977 5.448406 29 C 6.099660 5.293819 7.193018 13.832577 6.152237 30 C 5.866544 5.283092 6.667067 13.710863 6.112835 31 C 4.880953 4.781057 5.333736 12.494649 5.373818 32 H 2.099694 2.149602 6.274305 9.437170 1.081367 33 H 3.231972 2.148492 6.090124 12.139951 3.144863 34 H 3.182526 4.908121 1.902353 8.094362 4.277840 35 H 5.081586 6.101700 3.318345 10.928126 6.122462 36 H 6.804452 8.862821 3.348067 7.720368 8.114264 37 H 6.752596 8.984405 4.064768 5.637614 7.959295 38 H 7.925839 10.163893 5.828668 3.486415 8.952652 39 H 6.529179 8.520009 4.881245 3.491906 7.336539 40 H 5.057387 7.087996 2.508651 5.651562 6.104494 41 H 4.100104 4.290300 4.914606 10.616409 4.393597 42 H 7.039229 6.003027 8.269766 14.831897 6.964403 43 H 6.670849 5.986884 7.427305 14.625824 6.902109 44 H 3.257207 3.977299 4.061075 10.898560 4.124785 45 H 2.509434 4.196488 2.737835 9.140753 3.748455 46 H 5.573921 6.819377 2.963681 9.587281 6.547159 47 H 6.605474 7.829790 3.475020 10.541223 7.670732 48 H 6.033842 6.809997 4.161060 11.277626 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313954 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805032 3.914520 2.552396 1.532928 0.000000 16 C 5.406636 2.952256 2.506223 1.501652 2.481448 17 C 7.152571 4.730150 4.783377 3.914721 4.694303 18 C 6.595224 4.327883 4.230246 3.663204 4.348721 19 C 10.230357 8.882768 8.860130 8.893530 9.232955 20 C 7.284074 5.294501 5.230218 4.917838 5.467513 21 C 8.259722 6.318188 6.466220 6.131148 6.767432 22 C 9.124400 7.394786 7.527898 7.325642 7.875342 23 C 9.120632 7.595174 7.562614 7.517964 7.907177 24 C 8.244789 6.768529 6.539472 6.571777 6.834373 25 C 7.283716 5.577566 5.289791 5.211591 5.526849 26 C 3.187780 2.501881 1.520216 2.534914 3.003671 27 C 3.530560 3.554586 2.528351 3.632797 3.691469 28 C 4.168902 4.687580 3.803897 4.786315 4.704179 29 C 4.503640 5.044317 4.345678 5.136569 5.145631 30 C 4.233920 4.364590 3.844057 4.426538 4.674104 31 C 3.585338 3.091978 2.557174 3.118693 3.630328 32 H 3.128483 4.447563 5.156849 6.582599 7.538696 33 H 1.080761 2.852961 3.508406 4.808384 5.814941 34 H 4.295612 2.645910 1.921543 2.493252 3.074586 35 H 4.885641 2.750798 2.170792 1.093454 2.159325 36 H 8.073340 5.684213 5.842369 4.953421 5.699923 37 H 8.504931 6.461472 6.755477 6.299473 7.055877 38 H 9.958035 8.250104 8.488254 8.260480 8.862085 39 H 8.496041 7.238733 6.887865 7.048131 7.168475 40 H 6.745955 5.109817 4.582086 4.582225 4.738104 41 H 3.809774 3.794615 2.720035 3.876127 3.841093 42 H 5.328226 6.089082 5.429933 6.190919 6.118176 43 H 4.911552 5.047596 4.693958 5.099723 5.387775 44 H 2.743723 1.090947 2.192590 2.822931 4.235047 45 H 3.313022 1.091353 2.182444 2.746400 4.181843 46 H 5.960963 4.205223 2.766984 2.164609 1.092196 47 H 6.773834 4.715213 3.508134 2.174146 1.093166 48 H 5.768579 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720224 10.217207 6.712441 27 C 4.871203 7.219547 6.525797 10.442685 7.322254 28 C 6.131967 8.520191 7.885141 11.776866 8.707326 29 C 6.577224 8.976022 8.528787 12.829398 9.503762 30 C 5.863391 8.196853 7.934523 12.654996 9.048684 31 C 4.511668 6.824612 6.573914 11.416461 7.715002 32 H 6.717565 7.858986 6.955274 8.688599 7.011066 33 H 5.681826 7.573852 7.147675 11.153006 7.986333 34 H 2.438423 4.158146 3.134371 7.031792 3.726189 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492740 1.080919 2.214265 6.611138 2.940845 37 H 4.824676 2.748179 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596059 2.151553 41 H 4.892631 7.118912 6.249193 9.674099 6.856985 42 H 7.645508 10.047784 9.609155 13.845692 10.576908 43 H 6.507026 8.756774 8.636387 13.551738 9.826343 44 H 3.372587 5.092157 4.961929 9.806321 6.069303 45 H 2.548820 3.861786 3.477727 8.049278 4.410258 46 H 2.756493 4.803653 4.175085 8.525115 5.056947 47 H 2.704897 4.535589 4.423417 9.433447 5.598569 48 H 3.435120 5.728404 5.400112 10.195722 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973717 9.007544 8.961583 7.862378 6.660562 27 C 8.639133 9.535590 9.288877 8.078755 7.007700 28 C 10.025496 10.920466 10.649304 9.419008 8.374436 29 C 10.786261 11.782324 11.638446 10.462440 9.334679 30 C 10.268266 11.367149 11.386868 10.303470 9.083364 31 C 8.911379 10.036436 10.117921 9.085117 7.830571 32 H 7.761441 8.185189 7.909333 7.165240 6.686211 33 H 8.994888 9.944516 9.993485 9.095124 8.052697 34 H 5.046314 5.933758 5.780071 4.672034 3.486331 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410280 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190150 8.970359 8.591802 7.330652 6.363158 42 H 11.865149 12.848926 12.675961 11.480420 10.375954 43 H 10.999973 12.151718 12.254730 11.216861 9.963317 44 H 7.014824 8.169434 8.490477 7.730032 6.501687 45 H 5.329022 6.429453 6.741461 6.042619 4.859320 46 H 6.421426 7.399882 7.262370 6.094700 4.867629 47 H 6.813354 7.961419 8.092907 7.109040 5.797972 48 H 7.821816 8.914312 8.894375 7.769379 6.492915 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541917 5.454282 6.250309 7.045505 7.114147 33 H 3.003866 3.439708 3.809154 3.825690 3.427335 34 H 3.193491 3.610494 4.997589 5.877849 5.633202 35 H 2.759082 4.045830 5.007388 5.058866 4.098641 36 H 7.272076 8.294959 9.591128 10.017103 9.193425 37 H 8.274164 9.081174 10.453932 11.100054 10.457230 38 H 9.982901 10.554110 11.939676 12.772534 12.313099 39 H 8.090889 8.121512 9.406850 10.543301 10.526777 40 H 5.850895 6.085940 7.431130 8.438516 8.276095 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726536 3.959730 4.887290 4.937922 4.012285 45 H 3.452595 4.467016 5.684713 6.104646 5.407507 46 H 3.330281 3.687996 4.792468 5.498568 5.264553 47 H 4.011965 4.752239 5.686140 6.010543 5.442431 48 H 2.666320 3.208604 3.972331 4.292074 3.896376 31 32 33 34 35 31 C 0.000000 32 H 6.413204 0.000000 33 H 2.985629 4.160224 0.000000 34 H 4.430154 4.904172 4.871783 0.000000 35 H 2.818474 7.099684 4.746416 3.496034 0.000000 36 H 7.823061 8.658706 8.503182 5.196762 5.216680 37 H 9.077262 8.223427 9.177915 5.574810 6.812902 38 H 10.968045 8.931136 10.784771 6.955776 8.937268 39 H 9.386367 7.220502 9.367283 4.969298 8.062793 40 H 7.080904 6.347675 7.469347 2.716934 5.603334 41 H 3.370826 5.078889 4.003763 3.170887 4.529639 42 H 3.392104 7.810179 4.588066 6.932726 6.068784 43 H 2.137154 7.923240 3.976919 6.554194 4.568834 44 H 2.783453 5.160958 2.709671 3.634153 2.581674 45 H 4.090476 4.596336 3.803749 2.544767 3.047876 46 H 4.263420 7.280271 6.127764 2.638596 3.063296 47 H 4.439475 8.510902 6.752210 3.891691 2.521596 48 H 3.086877 7.768238 5.615352 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743708 10.009861 7.271412 5.399499 42 H 11.085379 12.184614 13.843445 11.519461 9.460393 43 H 9.704457 11.105260 13.066680 11.492369 9.196633 44 H 5.979336 7.016372 8.971309 8.255881 6.075092 45 H 4.761622 5.419004 7.242095 6.629228 4.570232 46 H 5.819872 6.867584 8.431885 6.314234 3.971989 47 H 5.435435 7.015249 8.902929 7.514353 5.115261 48 H 6.733478 8.114480 9.912032 8.024167 5.638477 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446838 5.933771 4.492470 0.000000 45 H 4.541883 7.159916 6.058755 1.774487 0.000000 46 H 3.526083 6.463856 6.099979 4.760913 4.392313 47 H 4.919926 6.935400 6.024057 4.927444 4.838897 48 H 3.562828 5.198343 4.597866 4.426220 4.740101 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334365 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3692574945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3148805667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000034 0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1970. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1101 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1970. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2770 365. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000328 -0.000003324 -0.000002238 2 9 -0.000000438 -0.000001498 -0.000001004 3 9 0.000002530 0.000003072 0.000001527 4 8 0.000000768 0.000000848 0.000000386 5 7 -0.000002115 0.000000636 0.000000878 6 7 -0.000002457 0.000001607 0.000001691 7 7 -0.000002671 0.000002139 0.000002289 8 7 0.000000406 -0.000000959 -0.000000840 9 7 -0.000000249 0.000001630 0.000001245 10 6 -0.000002837 0.000002434 0.000002482 11 6 -0.000002642 0.000001458 0.000001635 12 6 -0.000001314 -0.000000453 0.000000110 13 6 0.000000054 -0.000000023 -0.000000063 14 6 0.000000863 -0.000001090 -0.000001173 15 6 0.000002577 -0.000001131 -0.000001388 16 6 0.000000494 -0.000001716 -0.000001339 17 6 -0.000000499 -0.000002800 -0.000001826 18 6 -0.000000181 -0.000001628 -0.000001075 19 6 -0.000000195 0.000001089 0.000000869 20 6 -0.000000183 -0.000000908 -0.000000557 21 6 -0.000001031 -0.000001415 -0.000000726 22 6 -0.000001086 -0.000000700 -0.000000238 23 6 -0.000000244 0.000000426 0.000000354 24 6 0.000000619 0.000000921 0.000000396 25 6 0.000000672 0.000000256 0.000000022 26 6 0.000000807 0.000000274 0.000000125 27 6 0.000001285 0.000001539 0.000000857 28 6 0.000001811 0.000001962 0.000000943 29 6 0.000001459 0.000001207 0.000000488 30 6 0.000000696 0.000000038 -0.000000165 31 6 0.000000479 -0.000000377 -0.000000257 32 1 -0.000003184 0.000003130 0.000003020 33 1 -0.000002248 0.000000982 0.000001169 34 1 0.000000521 0.000000608 0.000000113 35 1 0.000000446 -0.000002046 -0.000001503 36 1 -0.000000888 -0.000003522 -0.000002270 37 1 -0.000001638 -0.000002300 -0.000001205 38 1 -0.000001683 -0.000001126 -0.000000358 39 1 0.000001251 0.000001817 0.000000974 40 1 0.000001267 0.000000628 0.000000136 41 1 0.000001720 0.000002108 0.000001070 42 1 0.000001781 0.000001586 0.000000647 43 1 0.000000435 -0.000000556 -0.000000511 44 1 -0.000001793 -0.000001003 -0.000000306 45 1 -0.000001864 -0.000000825 -0.000000063 46 1 0.000002931 -0.000000320 -0.000000974 47 1 0.000002977 -0.000001882 -0.000002062 48 1 0.000002919 -0.000000793 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000051 Search for a local minimum. Step number 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= 1.00D-11 DEPred=-3.22D-11 R=-3.11D-01 Trust test=-3.11D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.02412401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 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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 0.000020 0.000004 NO Predicted change in Energy=-1.118680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974784 6.693968 2 9 0 -2.038130 10.787587 2.824714 3 9 0 2.440940 9.512464 0.035166 4 8 0 1.047962 8.396772 4.481098 5 7 0 1.087947 11.138980 5.108316 6 7 0 2.083351 10.848627 5.971093 7 7 0 2.747629 12.428200 4.491617 8 7 0 -0.526358 7.362089 6.472246 9 7 0 3.815205 4.285635 11.925227 10 6 0 3.051659 11.648950 5.561554 11 6 0 1.503461 12.072334 4.231503 12 6 0 -0.148082 10.400038 5.135555 13 6 0 -0.088711 9.166193 4.191892 14 6 0 -1.387577 8.313196 4.362776 15 6 0 -1.368408 7.090122 3.438876 16 6 0 -1.515887 7.867163 5.790905 17 6 0 -2.201040 7.295003 8.054200 18 6 0 -0.886085 7.039121 7.760467 19 6 0 3.019309 4.756739 11.220316 20 6 0 0.115070 6.461043 8.663557 21 6 0 -0.087276 6.431122 10.051183 22 6 0 0.859986 5.870690 10.893293 23 6 0 2.038735 5.334202 10.354918 24 6 0 2.256674 5.368007 8.970766 25 6 0 1.300301 5.927606 8.137029 26 6 0 0.048401 9.649378 2.757045 27 6 0 1.189585 9.340264 2.017447 28 6 0 1.330593 9.824673 0.724673 29 6 0 0.366467 10.621251 0.122429 30 6 0 -0.777359 10.936648 0.850033 31 6 0 -0.915592 10.450053 2.140768 32 1 0 4.011457 11.675305 6.058996 33 1 0 0.873615 12.455454 3.441213 34 1 0 0.878913 7.970457 5.343519 35 1 0 -2.246658 8.942987 4.115821 36 1 0 -2.738718 7.101010 8.971617 37 1 0 -0.983916 6.867226 10.480746 38 1 0 0.701028 5.852567 11.966627 39 1 0 3.171266 4.953732 8.558864 40 1 0 1.460924 5.950252 7.064510 41 1 0 1.965235 8.729726 2.462908 42 1 0 0.512648 10.983702 -0.889367 43 1 0 -1.563617 11.555347 0.430266 44 1 0 -0.969559 11.061142 4.855767 45 1 0 -0.295186 10.072935 6.166290 46 1 0 -0.483397 6.483236 3.642194 47 1 0 -2.259519 6.476106 3.593535 48 1 0 -1.340553 7.402896 2.391823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878594 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629170 4.240705 4.790769 0.000000 5 N 5.404237 3.887246 5.496635 2.813309 0.000000 6 N 5.880666 5.185560 6.094951 3.050198 1.348895 7 N 7.594311 5.326694 5.334373 4.375087 2.190194 8 N 2.554237 5.227235 7.407090 2.741117 4.327955 9 N 9.347171 12.623639 13.060701 8.942826 10.043732 10 C 7.166388 5.842790 5.956384 3.969742 2.078860 11 C 6.565029 4.021505 5.004103 3.712080 1.346330 12 C 4.052364 3.010393 5.788333 2.423203 1.440328 13 C 4.016551 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901187 2.439844 3.830027 15 C 3.745343 3.807490 5.653682 2.938095 5.021351 16 C 1.737269 4.195224 7.175795 2.927354 4.236822 17 C 1.715935 6.290645 9.527330 4.953480 5.854215 18 C 2.542637 6.303957 8.767372 4.042031 5.266835 19 C 8.187102 11.508039 12.167951 7.909053 9.045425 20 C 3.981205 7.579403 9.442986 4.702159 5.955613 21 C 4.702656 8.660628 10.779942 6.014848 6.926544 22 C 6.077076 9.883164 11.561179 6.894394 7.827694 23 C 6.762002 10.152055 11.140778 6.697964 7.882022 24 C 6.290517 9.251549 9.851672 5.549011 7.041915 25 C 4.973160 7.936324 8.932662 4.418856 6.031303 26 C 5.250956 2.377754 3.626516 2.353827 2.971203 27 C 6.422948 3.628301 2.350528 2.641934 3.577595 28 C 7.600970 4.084809 1.343788 4.028587 4.582860 29 C 7.841919 3.621063 2.353818 4.940722 5.064350 30 C 6.917151 2.347579 3.612445 4.792432 4.653309 31 C 5.584537 1.357130 4.071725 3.680849 3.646248 32 H 7.950015 6.917090 6.590215 4.692637 3.120632 33 H 6.755105 3.411761 4.766430 4.193407 2.135012 34 H 4.103580 4.773861 5.744243 0.976776 3.184109 35 H 2.854104 2.261193 6.240963 3.359509 4.114246 36 H 2.453040 7.201812 10.606797 6.015206 6.773010 37 H 4.428906 8.665762 11.306506 6.516426 7.169623 38 H 6.780368 10.743928 12.600869 7.913689 8.667888 39 H 7.116238 9.698049 9.693753 5.743789 7.382668 40 H 4.909276 7.322504 7.941125 3.581901 5.557760 41 H 6.564035 4.515820 2.594784 2.241727 3.684064 42 H 8.880979 4.509914 2.595691 5.985036 6.027211 43 H 7.355704 2.558905 4.512865 5.762480 5.393357 44 H 4.124489 2.311245 6.104761 3.362980 2.074409 45 H 3.460572 3.835977 6.737299 2.730099 2.041768 46 H 4.225123 4.648969 5.544242 2.590452 5.127825 47 H 3.521541 4.385085 6.631423 3.926341 5.936538 48 H 4.645031 3.482836 4.929888 3.325336 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383798 6.348808 0.000000 9 N 9.029058 11.076987 7.618972 0.000000 10 C 1.321310 1.358097 5.657627 9.762057 0.000000 11 C 2.204519 1.319945 5.597098 11.187951 2.084516 12 C 2.424592 3.593499 3.340504 9.959579 3.461156 13 C 3.273224 4.333053 2.940466 9.943082 4.231074 14 C 4.589383 5.835220 2.469042 10.024014 5.680770 15 C 5.696764 6.822397 3.159802 10.332141 6.695197 16 C 4.677190 6.377207 1.303263 8.881317 5.934391 17 C 5.943365 7.970635 2.304699 7.761208 7.263676 18 C 5.150898 7.275399 1.375945 6.857771 6.449153 19 C 8.095768 10.207865 6.473312 1.162879 8.917691 20 C 5.511296 7.742248 2.454619 5.390908 6.720146 21 C 6.393208 8.655080 3.724014 4.831616 7.565410 22 C 7.106654 9.356579 4.867430 3.508648 8.162056 23 C 7.044771 9.230690 5.076137 2.592529 7.992397 24 C 6.250222 8.375568 4.238423 3.511323 7.190617 25 C 5.433314 7.592200 2.857608 4.834383 6.514147 26 C 3.988650 4.244576 4.400541 11.270054 4.569805 27 C 4.324962 4.252572 5.167483 11.428354 4.621477 28 C 5.398152 4.793351 6.522820 12.739963 5.448437 29 C 6.099693 5.293845 7.193014 13.832565 6.152275 30 C 5.866572 5.283125 6.667065 13.710855 6.112871 31 C 4.880974 4.781082 5.333735 12.494644 5.373845 32 H 2.099694 2.149602 6.274262 9.437076 1.081367 33 H 3.231973 2.148492 6.090112 12.139909 3.144864 34 H 3.182512 4.908086 1.902347 8.094356 4.277812 35 H 5.081582 6.101707 3.318344 10.928126 6.122462 36 H 6.804420 8.862807 3.348067 7.720367 8.114232 37 H 6.752529 8.984349 4.064765 5.637615 7.959222 38 H 7.925772 10.163822 5.828666 3.486415 8.952569 39 H 6.529158 8.519955 4.881248 3.491906 7.336492 40 H 5.057376 7.087961 2.508655 5.651563 6.104463 41 H 4.100129 4.290281 4.914597 10.616394 4.393608 42 H 7.039265 6.003058 8.269762 14.831884 6.964446 43 H 6.670876 5.986926 7.427304 14.625818 6.902148 44 H 3.257204 3.977303 4.061086 10.898565 4.124785 45 H 2.509430 4.196489 2.737834 9.140761 3.748453 46 H 5.573922 6.819358 2.963685 9.587287 6.547149 47 H 6.605470 7.829783 3.475024 10.541230 7.670725 48 H 6.033851 6.809996 4.161062 11.277630 6.882419 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313946 1.554477 0.000000 14 C 4.744097 2.547243 1.563284 0.000000 15 C 5.805026 3.914519 2.552396 1.532928 0.000000 16 C 5.406631 2.952258 2.506222 1.501652 2.481447 17 C 7.152569 4.730155 4.783378 3.914721 4.694301 18 C 6.595207 4.327884 4.230244 3.663204 4.348722 19 C 10.230310 8.882765 8.860125 8.893531 9.232960 20 C 7.284046 5.294500 5.230215 4.917838 5.467516 21 C 8.259685 6.318179 6.466213 6.131146 6.767435 22 C 9.124357 7.394778 7.527890 7.325641 7.875346 23 C 9.120590 7.595170 7.562610 7.517964 7.907181 24 C 8.244753 6.768532 6.539471 6.571779 6.834377 25 C 7.283687 5.577572 5.289792 5.211594 5.526851 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530548 3.554585 2.528351 3.632796 3.691467 28 C 4.168899 4.687580 3.803897 4.786315 4.704176 29 C 4.503652 5.044316 4.345677 5.136569 5.145628 30 C 4.233942 4.364590 3.844057 4.426538 4.674100 31 C 3.585357 3.091977 2.557174 3.118694 3.630326 32 H 3.128483 4.447562 5.156850 6.582591 7.538692 33 H 1.080761 2.852963 3.508395 4.808386 5.814935 34 H 4.295584 2.645908 1.921543 2.493252 3.074590 35 H 4.885651 2.750796 2.170792 1.093455 2.159325 36 H 8.073341 5.684220 5.842370 4.953422 5.699920 37 H 8.504895 6.461458 6.755466 6.299470 7.055880 38 H 9.957989 8.250092 8.488245 8.260478 8.862090 39 H 8.496006 7.238740 6.887868 7.048134 7.168478 40 H 6.745934 5.109830 4.582093 4.582229 4.738105 41 H 3.809750 3.794614 2.720035 3.876126 3.841093 42 H 5.328239 6.089081 5.429932 6.190918 6.118172 43 H 4.911582 5.047596 4.693957 5.099723 5.387771 44 H 2.743728 1.090947 2.192590 2.822939 4.235051 45 H 3.313024 1.091353 2.182444 2.746391 4.181838 46 H 5.960949 4.205223 2.766984 2.164610 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093167 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033518 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720222 10.217200 6.712436 27 C 4.871200 7.219544 6.525791 10.442672 7.322245 28 C 6.131965 8.520189 7.885135 11.776852 8.707317 29 C 6.577224 8.976024 8.528785 12.829387 9.503757 30 C 5.863393 8.196857 7.934522 12.654989 9.048681 31 C 4.511670 6.824616 6.573914 11.416456 7.715001 32 H 6.717540 7.858944 6.955222 8.688506 7.010998 33 H 5.681830 7.573864 7.147669 11.152967 7.986316 34 H 2.438419 4.158141 3.134365 7.031787 3.726183 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748183 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892626 7.118907 6.249185 9.674084 6.856974 42 H 7.645508 10.047785 9.609152 13.845680 10.576902 43 H 6.507029 8.756781 8.636388 13.551733 9.826342 44 H 3.372603 5.092182 4.961946 9.806327 6.069316 45 H 2.548815 3.861786 3.477728 8.049285 4.410262 46 H 2.756492 4.803651 4.175086 8.525121 5.056950 47 H 2.704896 4.535586 4.423418 9.433453 5.598573 48 H 3.435119 5.728402 5.400113 10.195726 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973709 9.007535 8.961576 7.862375 6.660560 27 C 8.639121 9.535577 9.288865 8.078747 7.007694 28 C 10.025484 10.920452 10.649292 9.418999 8.374429 29 C 10.786251 11.782313 11.638436 10.462434 9.334675 30 C 10.268259 11.367141 11.386862 10.303467 9.083363 31 C 8.911373 10.036430 10.117917 9.085116 7.830571 32 H 7.761355 8.185093 7.909245 7.165171 6.686152 33 H 8.994865 9.944486 9.993451 9.095093 8.052674 34 H 5.046303 5.933748 5.780065 4.672033 3.486331 35 H 6.797126 8.063769 8.385360 7.525355 6.151711 36 H 2.940129 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970343 8.591788 7.330642 6.363149 42 H 11.865139 12.848914 12.675951 11.480413 10.375949 43 H 10.999969 12.151712 12.254726 11.216860 9.963317 44 H 7.014831 8.169440 8.490485 7.730044 6.501702 45 H 5.329017 6.429451 6.741467 6.042633 4.859335 46 H 6.421431 7.399887 7.262375 6.094703 4.867632 47 H 6.813360 7.961426 8.092912 7.109043 5.797974 48 H 7.821819 8.914315 8.894378 7.769383 6.492918 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541938 5.454310 6.250350 7.045552 7.114188 33 H 3.003853 3.439674 3.809124 3.825680 3.427347 34 H 3.193489 3.610491 4.997586 5.877847 5.633200 35 H 2.759085 4.045833 5.007392 5.058870 4.098645 36 H 7.272078 8.294957 9.591127 10.017105 9.193431 37 H 8.274152 9.081160 10.453918 11.100043 10.457222 38 H 9.982890 10.554094 11.939661 12.772521 12.313089 39 H 8.090889 8.121506 9.406843 10.543296 10.526776 40 H 5.850898 6.085939 7.431127 8.438516 8.276097 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726527 3.959720 4.887278 4.937910 4.012274 45 H 3.452594 4.467019 5.684715 6.104645 5.407503 46 H 3.330278 3.687991 4.792461 5.498561 5.264547 47 H 4.011964 4.752239 5.686138 6.010541 5.442429 48 H 2.666319 3.208605 3.972330 4.292071 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413233 0.000000 33 H 2.985641 4.160225 0.000000 34 H 4.430153 4.904145 4.871755 0.000000 35 H 2.818478 7.099682 4.746433 3.496033 0.000000 36 H 7.823067 8.658660 8.503199 5.196757 5.216681 37 H 9.077254 8.223335 9.177894 5.574796 6.812897 38 H 10.968036 8.931031 10.784738 6.955764 8.937264 39 H 9.386368 7.220443 9.367251 4.969301 8.062796 40 H 7.080909 6.347638 7.469328 2.716942 5.603337 41 H 3.370826 5.078908 4.003719 3.170885 4.529641 42 H 3.392104 7.810232 4.588057 6.932724 6.068788 43 H 2.137154 7.923284 3.976945 6.554193 4.568838 44 H 2.783443 5.160957 2.709680 3.634155 2.581682 45 H 4.090470 4.596332 3.803754 2.544774 3.047860 46 H 4.263415 7.280262 6.127746 2.638602 3.063296 47 H 4.439473 8.510893 6.752210 3.891694 2.521596 48 H 3.086873 7.768246 5.615346 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743691 10.009842 7.271405 5.399495 42 H 11.085381 12.184602 13.843432 11.519455 9.460391 43 H 9.704466 11.105254 13.066672 11.492369 9.196637 44 H 5.979364 7.016375 8.971312 8.255895 6.075112 45 H 4.761623 5.418989 7.242088 6.629248 4.570255 46 H 5.819869 6.867588 8.431891 6.314237 3.971990 47 H 5.435430 7.015255 8.902938 7.514355 5.115260 48 H 6.733476 8.114481 9.912035 8.024170 5.638479 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446829 5.933759 4.492460 0.000000 45 H 4.541889 7.159915 6.058749 1.774487 0.000000 46 H 3.526079 6.463849 6.099973 4.760917 4.392314 47 H 4.919926 6.935398 6.024055 4.927451 4.838889 48 H 3.562831 5.198339 4.597860 4.426219 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334361 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3700261064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3156491667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000021 -0.000000 -0.000002 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3501 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000238 -0.000003148 -0.000002166 2 9 -0.000000327 -0.000001527 -0.000000994 3 9 0.000002502 0.000003105 0.000001543 4 8 0.000000710 0.000000878 0.000000420 5 7 -0.000002114 0.000001076 0.000001137 6 7 -0.000002260 0.000001176 0.000001549 7 7 -0.000003246 0.000002652 0.000002460 8 7 0.000000395 -0.000001022 -0.000000757 9 7 -0.000000277 0.000001671 0.000001220 10 6 -0.000002854 0.000002288 0.000002410 11 6 -0.000002142 0.000001076 0.000001277 12 6 -0.000001598 -0.000000302 0.000000200 13 6 0.000000346 -0.000000124 -0.000000162 14 6 0.000000872 -0.000001381 -0.000001093 15 6 0.000002534 -0.000001031 -0.000001396 16 6 0.000000248 -0.000001769 -0.000001272 17 6 -0.000000536 -0.000002891 -0.000001905 18 6 -0.000000081 -0.000001577 -0.000001069 19 6 -0.000000261 0.000001074 0.000000830 20 6 -0.000000162 -0.000000900 -0.000000611 21 6 -0.000000998 -0.000001391 -0.000000756 22 6 -0.000001042 -0.000000767 -0.000000289 23 6 -0.000000204 0.000000426 0.000000353 24 6 0.000000611 0.000000943 0.000000521 25 6 0.000000618 0.000000264 0.000000014 26 6 0.000000656 0.000000403 0.000000018 27 6 0.000001512 0.000001520 0.000000651 28 6 0.000001811 0.000001917 0.000000899 29 6 0.000001467 0.000001247 0.000000485 30 6 0.000000733 0.000000055 -0.000000131 31 6 0.000000271 -0.000000341 -0.000000426 32 1 -0.000003141 0.000003149 0.000003016 33 1 -0.000002179 0.000000870 0.000001304 34 1 0.000000604 0.000000438 0.000000301 35 1 0.000000487 -0.000002001 -0.000001517 36 1 -0.000000951 -0.000003529 -0.000002219 37 1 -0.000001679 -0.000002309 -0.000001190 38 1 -0.000001697 -0.000001137 -0.000000363 39 1 0.000001245 0.000001838 0.000000971 40 1 0.000001303 0.000000653 0.000000131 41 1 0.000001666 0.000002136 0.000001058 42 1 0.000001781 0.000001576 0.000000665 43 1 0.000000458 -0.000000572 -0.000000508 44 1 -0.000001941 -0.000001047 -0.000000213 45 1 -0.000001778 -0.000000656 -0.000000027 46 1 0.000002960 -0.000000313 -0.000000965 47 1 0.000002995 -0.000001889 -0.000002089 48 1 0.000002917 -0.000000808 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000050 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -5.00D-11 DEPred=-1.12D-11 R= 4.47D+00 Trust test= 4.47D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.46197770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018567D-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 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25601 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 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D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03132 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000019 0.000004 NO Predicted change in Energy=-1.129858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974799 6.693974 2 9 0 -2.038123 10.787588 2.824720 3 9 0 2.440941 9.512462 0.035164 4 8 0 1.047969 8.396767 4.481099 5 7 0 1.087951 11.138987 5.108302 6 7 0 2.083376 10.848635 5.971054 7 7 0 2.747603 12.428238 4.491588 8 7 0 -0.526357 7.362085 6.472251 9 7 0 3.815189 4.285612 11.925235 10 6 0 3.051665 11.648977 5.561507 11 6 0 1.503436 12.072356 4.231491 12 6 0 -0.148071 10.400034 5.135559 13 6 0 -0.088704 9.166190 4.191895 14 6 0 -1.387571 8.313194 4.362780 15 6 0 -1.368402 7.090119 3.438882 16 6 0 -1.515883 7.867165 5.790909 17 6 0 -2.201039 7.295013 8.054205 18 6 0 -0.886085 7.039121 7.760473 19 6 0 3.019296 4.756719 11.220324 20 6 0 0.115066 6.461038 8.663563 21 6 0 -0.087288 6.431104 10.051188 22 6 0 0.859971 5.870667 10.893297 23 6 0 2.038725 5.334187 10.354925 24 6 0 2.256672 5.368006 8.970775 25 6 0 1.300301 5.927609 8.137037 26 6 0 0.048406 9.649376 2.757047 27 6 0 1.189589 9.340262 2.017447 28 6 0 1.330595 9.824672 0.724673 29 6 0 0.366469 10.621251 0.122432 30 6 0 -0.777356 10.936648 0.850037 31 6 0 -0.915587 10.450053 2.140773 32 1 0 4.011472 11.675339 6.058932 33 1 0 0.873570 12.455478 3.441218 34 1 0 0.878920 7.970451 5.343520 35 1 0 -2.246650 8.942986 4.115823 36 1 0 -2.738718 7.101025 8.971623 37 1 0 -0.983932 6.867200 10.480749 38 1 0 0.701006 5.852533 11.966630 39 1 0 3.171267 4.953738 8.558874 40 1 0 1.460931 5.950266 7.064519 41 1 0 1.965239 8.729723 2.462906 42 1 0 0.512649 10.983703 -0.889364 43 1 0 -1.563613 11.555349 0.430273 44 1 0 -0.969558 11.061131 4.855783 45 1 0 -0.295157 10.072930 6.166296 46 1 0 -0.483392 6.483232 3.642201 47 1 0 -2.259514 6.476105 3.593540 48 1 0 -1.340545 7.402892 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790771 0.000000 5 N 5.404237 3.887231 5.496626 2.813318 0.000000 6 N 5.880684 5.185547 6.094917 3.050196 1.348895 7 N 7.594310 5.326665 5.334371 4.375115 2.190194 8 N 2.554237 5.227235 7.407096 2.741123 4.327971 9 N 9.347171 12.623641 13.060716 8.942833 10.043762 10 C 7.166402 5.842768 5.956354 3.969755 2.078860 11 C 6.565019 4.021477 5.004112 3.712104 1.346330 12 C 4.052357 3.010394 5.788333 2.423203 1.440328 13 C 4.016549 2.880683 4.878260 1.402739 2.473105 14 C 2.852418 2.985209 5.901188 2.439844 3.830029 15 C 3.745348 3.807493 5.653684 2.938093 5.021351 16 C 1.737269 4.195222 7.175797 2.927357 4.236830 17 C 1.715935 6.290639 9.527334 4.953484 5.854224 18 C 2.542637 6.303955 8.767378 4.042036 5.266852 19 C 8.187103 11.508042 12.167966 7.909060 9.045454 20 C 3.981205 7.579402 9.442995 4.702165 5.955635 21 C 4.702655 8.660632 10.779956 6.014859 6.926577 22 C 6.077075 9.883168 11.561194 6.894405 7.827729 23 C 6.762003 10.152057 11.140791 6.697971 7.882051 24 C 6.290518 9.251547 9.851681 5.549013 7.041934 25 C 4.973161 7.936321 8.932669 4.418856 6.031317 26 C 5.250953 2.377754 3.626516 2.353828 2.971194 27 C 6.422947 3.628301 2.350528 2.641935 3.577588 28 C 7.600968 4.084810 1.343788 4.028588 4.582849 29 C 7.841915 3.621063 2.353818 4.940724 5.064335 30 C 6.917145 2.347579 3.612445 4.792433 4.653292 31 C 5.584531 1.357130 4.071725 3.680850 3.646234 32 H 7.950037 6.917068 6.590173 4.692648 3.120632 33 H 6.755081 3.411727 4.766466 4.193436 2.135012 34 H 4.103583 4.773862 5.744245 0.976776 3.184124 35 H 2.854102 2.261191 6.240961 3.359508 4.114244 36 H 2.453039 7.201805 10.606800 6.015210 6.773019 37 H 4.428904 8.665768 11.306521 6.516441 7.169662 38 H 6.780367 10.743934 12.600887 7.913702 8.667929 39 H 7.116240 9.698045 9.693760 5.743788 7.382680 40 H 4.909278 7.322497 7.941127 3.581894 5.557763 41 H 6.564036 4.515820 2.594784 2.241729 3.684062 42 H 8.880975 4.509914 2.595691 5.985038 6.027195 43 H 7.355696 2.558905 4.512865 5.762482 5.393339 44 H 4.124463 2.311249 6.104772 3.362981 2.074409 45 H 3.460577 3.835987 6.737295 2.730092 2.041768 46 H 4.225128 4.648972 5.544247 2.590450 5.127829 47 H 3.521549 4.385086 6.631424 3.926340 5.936539 48 H 4.645035 3.482841 4.929887 3.325332 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383826 6.348838 0.000000 9 N 9.029103 11.077057 7.618972 0.000000 10 C 1.321310 1.358097 5.657662 9.762128 0.000000 11 C 2.204519 1.319944 5.597117 11.187997 2.084516 12 C 2.424593 3.593499 3.340506 9.959583 3.461156 13 C 3.273219 4.333060 2.940469 9.943086 4.231074 14 C 4.589388 5.835224 2.469041 10.024014 5.680776 15 C 5.696763 6.822405 3.159800 10.332138 6.695202 16 C 4.677209 6.377220 1.303263 8.881318 5.934410 17 C 5.943396 7.970652 2.304699 7.761209 7.263708 18 C 5.150933 7.275429 1.375945 6.857772 6.449194 19 C 8.095814 10.207933 6.473313 1.162879 8.917761 20 C 5.511338 7.742293 2.454619 5.390909 6.720199 21 C 6.393266 8.655135 3.724016 4.831616 7.565478 22 C 7.106712 9.356643 4.867431 3.508647 8.162131 23 C 7.044817 9.230752 5.076137 2.592529 7.992463 24 C 6.250252 8.375620 4.238422 3.511323 7.190669 25 C 5.433340 7.592243 2.857606 4.834383 6.514191 26 C 3.988630 4.244570 4.400544 11.270061 4.569789 27 C 4.324935 4.252574 5.167488 11.428365 4.621457 28 C 5.398120 4.793341 6.522825 12.739975 5.448407 29 C 6.099660 5.293820 7.193018 13.832576 6.152239 30 C 5.866545 5.283093 6.667068 13.710862 6.112836 31 C 4.880953 4.781057 5.333737 12.494649 5.373819 32 H 2.099694 2.149602 6.274303 9.437166 1.081367 33 H 3.231972 2.148492 6.090123 12.139949 3.144864 34 H 3.182524 4.908119 1.902353 8.094361 4.277838 35 H 5.081586 6.101700 3.318345 10.928126 6.122462 36 H 6.804453 8.862823 3.348067 7.720368 8.114265 37 H 6.752596 8.984406 4.064769 5.637614 7.959295 38 H 7.925838 10.163892 5.828668 3.486415 8.952651 39 H 6.529175 8.520003 4.881245 3.491907 7.336535 40 H 5.057383 7.087992 2.508651 5.651563 6.104490 41 H 4.100104 4.290299 4.914604 10.616407 4.393598 42 H 7.039231 6.003028 8.269766 14.831896 6.964405 43 H 6.670850 5.986886 7.427305 14.625824 6.902110 44 H 3.257206 3.977299 4.061075 10.898560 4.124785 45 H 2.509434 4.196488 2.737835 9.140753 3.748455 46 H 5.573921 6.819376 2.963682 9.587283 6.547159 47 H 6.605474 7.829789 3.475021 10.541225 7.670732 48 H 6.033841 6.809996 4.161060 11.277627 6.882414 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952257 2.506223 1.501652 2.481448 17 C 7.152573 4.730151 4.783378 3.914721 4.694303 18 C 6.595224 4.327883 4.230247 3.663204 4.348722 19 C 10.230355 8.882768 8.860130 8.893531 9.232956 20 C 7.284073 5.294501 5.230218 4.917838 5.467514 21 C 8.259722 6.318189 6.466221 6.131148 6.767433 22 C 9.124400 7.394787 7.527898 7.325643 7.875343 23 C 9.120630 7.595174 7.562614 7.517964 7.907178 24 C 8.244786 6.768528 6.539471 6.571777 6.834374 25 C 7.283713 5.577566 5.289791 5.211592 5.526850 26 C 3.187779 2.501881 1.520215 2.534914 3.003671 27 C 3.530557 3.554586 2.528351 3.632797 3.691468 28 C 4.168900 4.687580 3.803897 4.786315 4.704178 29 C 4.503639 5.044317 4.345678 5.136569 5.145631 30 C 4.233919 4.364591 3.844057 4.426538 4.674103 31 C 3.585337 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447563 5.156850 6.582599 7.538697 33 H 1.080761 2.852962 3.508404 4.808383 5.814939 34 H 4.295609 2.645909 1.921543 2.493252 3.074587 35 H 4.885641 2.750798 2.170792 1.093454 2.159325 36 H 8.073343 5.684215 5.842369 4.953421 5.699922 37 H 8.504933 6.461473 6.755478 6.299474 7.055878 38 H 9.958036 8.250105 8.488255 8.260481 8.862086 39 H 8.496036 7.238732 6.887864 7.048131 7.168476 40 H 6.745951 5.109816 4.582086 4.582225 4.738105 41 H 3.809771 3.794614 2.720035 3.876127 3.841093 42 H 5.328225 6.089082 5.429933 6.190919 6.118175 43 H 4.911552 5.047597 4.693958 5.099723 5.387775 44 H 2.743724 1.090947 2.192590 2.822931 4.235046 45 H 3.313022 1.091353 2.182444 2.746399 4.181842 46 H 5.960961 4.205223 2.766985 2.164609 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093166 48 H 5.768577 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217207 6.712441 27 C 4.871202 7.219547 6.525796 10.442683 7.322253 28 C 6.131967 8.520191 7.885140 11.776864 8.707325 29 C 6.577224 8.976023 8.528788 12.829397 9.503762 30 C 5.863392 8.196854 7.934523 12.654996 9.048684 31 C 4.511669 6.824613 6.573914 11.416461 7.715003 32 H 6.717565 7.858986 6.955273 8.688595 7.011063 33 H 5.681826 7.573854 7.147675 11.153004 7.986333 34 H 2.438423 4.158146 3.134371 7.031792 3.726189 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492740 1.080919 2.214265 6.611138 2.940845 37 H 4.824676 2.748179 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596059 2.151553 41 H 4.892630 7.118911 6.249192 9.674097 6.856983 42 H 7.645509 10.047784 9.609155 13.845690 10.576908 43 H 6.507027 8.756776 8.636388 13.551738 9.826344 44 H 3.372588 5.092160 4.961930 9.806321 6.069304 45 H 2.548820 3.861788 3.477728 8.049278 4.410259 46 H 2.756493 4.803653 4.175085 8.525116 5.056947 47 H 2.704897 4.535589 4.423418 9.433449 5.598570 48 H 3.435120 5.728404 5.400112 10.195723 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973717 9.007544 8.961582 7.862377 6.660561 27 C 8.639132 9.535589 9.288875 8.078753 7.007698 28 C 10.025496 10.920465 10.649302 9.419006 8.374434 29 C 10.786261 11.782323 11.638445 10.462439 9.334678 30 C 10.268266 11.367149 11.386868 10.303469 9.083364 31 C 8.911380 10.036437 10.117921 9.085117 7.830571 32 H 7.761439 8.185186 7.909329 7.165235 6.686207 33 H 8.994889 9.944516 9.993483 9.095121 8.052694 34 H 5.046314 5.933758 5.780070 4.672034 3.486331 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287464 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190149 8.970358 8.591800 7.330650 6.363155 42 H 11.865149 12.848925 12.675960 11.480418 10.375953 43 H 10.999974 12.151718 12.254730 11.216861 9.963316 44 H 7.014826 8.169435 8.490478 7.730032 6.501687 45 H 5.329023 6.429454 6.741461 6.042619 4.859320 46 H 6.421427 7.399882 7.262372 6.094701 4.867631 47 H 6.813355 7.961420 8.092908 7.109042 5.797974 48 H 7.821817 8.914313 8.894376 7.769380 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541918 5.454284 6.250311 7.045507 7.114149 33 H 3.003863 3.439704 3.809150 3.825687 3.427334 34 H 3.193490 3.610493 4.997588 5.877849 5.633202 35 H 2.759083 4.045831 5.007389 5.058867 4.098643 36 H 7.272077 8.294959 9.591128 10.017104 9.193427 37 H 8.274164 9.081174 10.453932 11.100055 10.457232 38 H 9.982901 10.554109 11.939676 12.772534 12.313099 39 H 8.090888 8.121509 9.406847 10.543299 10.526776 40 H 5.850893 6.085938 7.431127 8.438515 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959730 4.887290 4.937922 4.012286 45 H 3.452595 4.467016 5.684713 6.104646 5.407507 46 H 3.330281 3.687995 4.792466 5.498567 5.264552 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413205 0.000000 33 H 2.985627 4.160225 0.000000 34 H 4.430154 4.904171 4.871780 0.000000 35 H 2.818475 7.099684 4.746416 3.496034 0.000000 36 H 7.823062 8.658706 8.503186 5.196763 5.216680 37 H 9.077263 8.223425 9.177917 5.574810 6.812902 38 H 10.968046 8.931134 10.784772 6.955776 8.937268 39 H 9.386366 7.220497 9.367279 4.969297 8.062793 40 H 7.080904 6.347671 7.469343 2.716933 5.603333 41 H 3.370826 5.078890 4.003759 3.170886 4.529639 42 H 3.392104 7.810181 4.588063 6.932725 6.068785 43 H 2.137154 7.923242 3.976919 6.554194 4.568836 44 H 2.783453 5.160957 2.709671 3.634152 2.581674 45 H 4.090476 4.596335 3.803749 2.544767 3.047875 46 H 4.263419 7.280272 6.127761 2.638598 3.063296 47 H 4.439474 8.510902 6.752208 3.891692 2.521596 48 H 3.086876 7.768239 5.615349 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743707 10.009859 7.271409 5.399496 42 H 11.085380 12.184614 13.843445 11.519459 9.460391 43 H 9.704460 11.105262 13.066681 11.492368 9.196633 44 H 5.979340 7.016374 8.971311 8.255881 6.075091 45 H 4.761624 5.419005 7.242096 6.629227 4.570231 46 H 5.819871 6.867584 8.431886 6.314235 3.971990 47 H 5.435434 7.015249 8.902930 7.514355 5.115263 48 H 6.733477 8.114480 9.912032 8.024168 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933772 4.492471 0.000000 45 H 4.541883 7.159916 6.058755 1.774487 0.000000 46 H 3.526082 6.463855 6.099978 4.760913 4.392313 47 H 4.919926 6.935399 6.024056 4.927444 4.838897 48 H 3.562828 5.198342 4.597864 4.426219 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3692900260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3149130933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000020 -0.000000 0.000003 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1450 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000345 -0.000003348 -0.000002252 2 9 -0.000000387 -0.000001519 -0.000000950 3 9 0.000002523 0.000003077 0.000001536 4 8 0.000000743 0.000000792 0.000000454 5 7 -0.000002102 0.000000398 0.000000833 6 7 -0.000002473 0.000001741 0.000001806 7 7 -0.000002551 0.000002029 0.000002186 8 7 0.000000414 -0.000000973 -0.000000852 9 7 -0.000000271 0.000001633 0.000001226 10 6 -0.000002867 0.000002487 0.000002391 11 6 -0.000002567 0.000001710 0.000001914 12 6 -0.000001383 -0.000000486 0.000000025 13 6 0.000000069 -0.000000058 -0.000000062 14 6 0.000000898 -0.000001190 -0.000001145 15 6 0.000002547 -0.000001108 -0.000001374 16 6 0.000000521 -0.000001661 -0.000001308 17 6 -0.000000527 -0.000002754 -0.000001817 18 6 -0.000000140 -0.000001643 -0.000001151 19 6 -0.000000217 0.000001121 0.000000854 20 6 -0.000000169 -0.000000931 -0.000000588 21 6 -0.000001018 -0.000001415 -0.000000719 22 6 -0.000001020 -0.000000740 -0.000000243 23 6 -0.000000254 0.000000422 0.000000345 24 6 0.000000616 0.000000910 0.000000467 25 6 0.000000659 0.000000260 0.000000029 26 6 0.000000688 0.000000296 0.000000115 27 6 0.000001375 0.000001541 0.000000758 28 6 0.000001779 0.000001987 0.000000916 29 6 0.000001476 0.000001205 0.000000497 30 6 0.000000750 0.000000027 -0.000000180 31 6 0.000000401 -0.000000391 -0.000000292 32 1 -0.000003220 0.000003128 0.000002984 33 1 -0.000002281 0.000000986 0.000001160 34 1 0.000000527 0.000000583 0.000000124 35 1 0.000000448 -0.000001988 -0.000001528 36 1 -0.000000911 -0.000003515 -0.000002249 37 1 -0.000001654 -0.000002289 -0.000001198 38 1 -0.000001682 -0.000001128 -0.000000372 39 1 0.000001240 0.000001827 0.000000980 40 1 0.000001274 0.000000637 0.000000129 41 1 0.000001714 0.000002111 0.000001072 42 1 0.000001778 0.000001582 0.000000668 43 1 0.000000440 -0.000000560 -0.000000504 44 1 -0.000001841 -0.000000992 -0.000000286 45 1 -0.000001844 -0.000000775 -0.000000064 46 1 0.000002945 -0.000000329 -0.000000973 47 1 0.000002983 -0.000001896 -0.000002074 48 1 0.000002916 -0.000000800 -0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000051 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= 2.73D-12 DEPred=-1.13D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.44044109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25601 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 -0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00000 -0.00000 1.24104 D6 -0.87300 0.00000 0.00000 -0.00000 -0.00000 -0.87300 D7 -2.97822 -0.00000 0.00000 -0.00000 -0.00000 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00001 -0.00001 0.01010 D9 3.05678 -0.00000 0.00000 -0.00001 -0.00001 3.05678 D10 -0.01234 0.00000 0.00000 0.00001 0.00001 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04851 0.00000 0.00000 0.00001 0.00001 -3.04850 D13 0.09834 -0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00001 -0.00001 -1.57563 D15 2.56756 -0.00000 0.00000 -0.00001 -0.00001 2.56755 D16 0.51698 -0.00000 0.00000 -0.00001 -0.00001 0.51697 D17 1.45053 0.00000 0.00000 -0.00001 -0.00001 1.45052 D18 -0.68948 0.00000 0.00000 -0.00001 -0.00001 -0.68949 D19 -2.74006 0.00000 0.00000 -0.00001 -0.00001 -2.74007 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12896 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00001 -0.00001 0.00847 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 0.01449 D29 -3.13913 0.00000 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0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-1.024507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974786 6.693969 2 9 0 -2.038129 10.787588 2.824716 3 9 0 2.440939 9.512464 0.035164 4 8 0 1.047963 8.396770 4.481098 5 7 0 1.087948 11.138981 5.108314 6 7 0 2.083356 10.848628 5.971086 7 7 0 2.747625 12.428206 4.491612 8 7 0 -0.526358 7.362089 6.472247 9 7 0 3.815202 4.285631 11.925229 10 6 0 3.051661 11.648954 5.561545 11 6 0 1.503456 12.072340 4.231502 12 6 0 -0.148080 10.400037 5.135556 13 6 0 -0.088710 9.166192 4.191892 14 6 0 -1.387576 8.313195 4.362777 15 6 0 -1.368407 7.090121 3.438877 16 6 0 -1.515886 7.867164 5.790905 17 6 0 -2.201040 7.295006 8.054201 18 6 0 -0.886084 7.039121 7.760468 19 6 0 3.019306 4.756736 11.220318 20 6 0 0.115069 6.461042 8.663558 21 6 0 -0.087279 6.431118 10.051184 22 6 0 0.859982 5.870685 10.893294 23 6 0 2.038733 5.334200 10.354919 24 6 0 2.256674 5.368008 8.970768 25 6 0 1.300301 5.927608 8.137030 26 6 0 0.048402 9.649377 2.757045 27 6 0 1.189585 9.340263 2.017446 28 6 0 1.330592 9.824673 0.724672 29 6 0 0.366467 10.621251 0.122429 30 6 0 -0.777359 10.936648 0.850034 31 6 0 -0.915591 10.450053 2.140769 32 1 0 4.011461 11.675309 6.058984 33 1 0 0.873607 12.455461 3.441216 34 1 0 0.878914 7.970455 5.343519 35 1 0 -2.246656 8.942986 4.115821 36 1 0 -2.738718 7.101014 8.971618 37 1 0 -0.983920 6.867219 10.480746 38 1 0 0.701022 5.852559 11.966627 39 1 0 3.171267 4.953736 8.558867 40 1 0 1.460926 5.950257 7.064512 41 1 0 1.965236 8.729725 2.462906 42 1 0 0.512647 10.983703 -0.889366 43 1 0 -1.563616 11.555348 0.430268 44 1 0 -0.969559 11.061139 4.855769 45 1 0 -0.295180 10.072934 6.166291 46 1 0 -0.483396 6.483235 3.642195 47 1 0 -2.259518 6.476106 3.593536 48 1 0 -1.340551 7.402895 2.391824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878592 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629170 4.240705 4.790771 0.000000 5 N 5.404237 3.887243 5.496635 2.813311 0.000000 6 N 5.880669 5.185558 6.094947 3.050198 1.348895 7 N 7.594311 5.326689 5.334373 4.375093 2.190194 8 N 2.554237 5.227235 7.407092 2.741118 4.327957 9 N 9.347171 12.623639 13.060705 8.942827 10.043737 10 C 7.166390 5.842786 5.956380 3.969744 2.078860 11 C 6.565027 4.021500 5.004108 3.712086 1.346330 12 C 4.052363 3.010393 5.788333 2.423203 1.440328 13 C 4.016551 2.880682 4.878260 1.402739 2.473105 14 C 2.852418 2.985208 5.901187 2.439844 3.830028 15 C 3.745344 3.807490 5.653683 2.938095 5.021351 16 C 1.737269 4.195223 7.175795 2.927354 4.236823 17 C 1.715935 6.290643 9.527331 4.953481 5.854215 18 C 2.542637 6.303956 8.767373 4.042032 5.266838 19 C 8.187103 11.508039 12.167955 7.909054 9.045430 20 C 3.981205 7.579402 9.442988 4.702160 5.955616 21 C 4.702656 8.660629 10.779946 6.014850 6.926550 22 C 6.077075 9.883164 11.561183 6.894396 7.827701 23 C 6.762003 10.152055 11.140782 6.697966 7.882027 24 C 6.290518 9.251548 9.851674 5.549011 7.041917 25 C 4.973160 7.936322 8.932664 4.418855 6.031304 26 C 5.250956 2.377753 3.626516 2.353828 2.971202 27 C 6.422947 3.628301 2.350528 2.641935 3.577594 28 C 7.600970 4.084809 1.343788 4.028588 4.582859 29 C 7.841918 3.621063 2.353818 4.940723 5.064348 30 C 6.917150 2.347579 3.612445 4.792432 4.653306 31 C 5.584535 1.357130 4.071725 3.680850 3.646246 32 H 7.950019 6.917085 6.590208 4.692638 3.120632 33 H 6.755100 3.411756 4.766441 4.193415 2.135012 34 H 4.103580 4.773860 5.744245 0.976776 3.184112 35 H 2.854104 2.261192 6.240963 3.359508 4.114246 36 H 2.453039 7.201810 10.606797 6.015207 6.773011 37 H 4.428905 8.665763 11.306510 6.516430 7.169632 38 H 6.780368 10.743929 12.600874 7.913692 8.667896 39 H 7.116239 9.698047 9.693755 5.743788 7.382668 40 H 4.909276 7.322502 7.941126 3.581898 5.557759 41 H 6.564035 4.515820 2.594784 2.241729 3.684064 42 H 8.880978 4.509914 2.595691 5.985037 6.027209 43 H 7.355701 2.558906 4.512865 5.762481 5.393354 44 H 4.124484 2.311244 6.104762 3.362980 2.074409 45 H 3.460573 3.835978 6.737299 2.730098 2.041768 46 H 4.225123 4.648970 5.544244 2.590451 5.127826 47 H 3.521542 4.385085 6.631424 3.926341 5.936538 48 H 4.645031 3.482838 4.929888 3.325336 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383802 6.348813 0.000000 9 N 9.029066 11.076999 7.618972 0.000000 10 C 1.321310 1.358097 5.657633 9.762069 0.000000 11 C 2.204519 1.319945 5.597102 11.187959 2.084516 12 C 2.424593 3.593499 3.340504 9.959580 3.461156 13 C 3.273223 4.333055 2.940466 9.943083 4.231074 14 C 4.589384 5.835221 2.469041 10.024014 5.680771 15 C 5.696764 6.822399 3.159802 10.332140 6.695198 16 C 4.677193 6.377209 1.303263 8.881317 5.934394 17 C 5.943370 7.970638 2.304699 7.761208 7.263681 18 C 5.150903 7.275404 1.375945 6.857772 6.449160 19 C 8.095776 10.207877 6.473312 1.162879 8.917703 20 C 5.511303 7.742256 2.454619 5.390908 6.720155 21 C 6.393219 8.655090 3.724015 4.831616 7.565422 22 C 7.106665 9.356591 4.867430 3.508648 8.162070 23 C 7.044779 9.230700 5.076137 2.592529 7.992408 24 C 6.250226 8.375575 4.238423 3.511323 7.190624 25 C 5.433317 7.592206 2.857608 4.834383 6.514153 26 C 3.988647 4.244576 4.400541 11.270055 4.569803 27 C 4.324958 4.252573 5.167484 11.428357 4.621474 28 C 5.398147 4.793350 6.522821 12.739966 5.448432 29 C 6.099688 5.293842 7.193015 13.832568 6.152269 30 C 5.866568 5.283120 6.667065 13.710857 6.112865 31 C 4.880971 4.781078 5.333735 12.494645 5.373840 32 H 2.099694 2.149602 6.274269 9.437091 1.081367 33 H 3.231973 2.148492 6.090114 12.139916 3.144864 34 H 3.182515 4.908092 1.902347 8.094357 4.277817 35 H 5.081583 6.101706 3.318345 10.928126 6.122462 36 H 6.804425 8.862809 3.348067 7.720367 8.114237 37 H 6.752542 8.984360 4.064766 5.637615 7.959236 38 H 7.925784 10.163836 5.828666 3.486415 8.952584 39 H 6.529159 8.519961 4.881247 3.491906 7.336497 40 H 5.057374 7.087964 2.508654 5.651563 6.104465 41 H 4.100126 4.290285 4.914599 10.616398 4.393607 42 H 7.039260 6.003053 8.269763 14.831887 6.964439 43 H 6.670872 5.986919 7.427304 14.625820 6.902141 44 H 3.257204 3.977303 4.061084 10.898564 4.124785 45 H 2.509430 4.196489 2.737834 9.140759 3.748454 46 H 5.573922 6.819361 2.963684 9.587286 6.547151 47 H 6.605471 7.829784 3.475023 10.541229 7.670726 48 H 6.033849 6.809996 4.161061 11.277630 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952258 2.506222 1.501652 2.481447 17 C 7.152568 4.730154 4.783378 3.914721 4.694301 18 C 6.595210 4.327883 4.230245 3.663204 4.348722 19 C 10.230318 8.882765 8.860126 8.893531 9.232959 20 C 7.284051 5.294500 5.230215 4.917838 5.467516 21 C 8.259692 6.318182 6.466214 6.131147 6.767435 22 C 9.124365 7.394780 7.527892 7.325642 7.875345 23 C 9.120597 7.595171 7.562611 7.517964 7.907180 24 C 8.244758 6.768531 6.539471 6.571778 6.834376 25 C 7.283691 5.577570 5.289792 5.211593 5.526851 26 C 3.187783 2.501881 1.520215 2.534914 3.003670 27 C 3.530553 3.554585 2.528351 3.632796 3.691468 28 C 4.168902 4.687580 3.803897 4.786315 4.704177 29 C 4.503652 5.044316 4.345677 5.136568 5.145629 30 C 4.233940 4.364590 3.844057 4.426538 4.674101 31 C 3.585355 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156849 6.582592 7.538692 33 H 1.080761 2.852963 3.508399 4.808387 5.814939 34 H 4.295590 2.645909 1.921543 2.493251 3.074589 35 H 4.885650 2.750796 2.170792 1.093455 2.159325 36 H 8.073340 5.684218 5.842369 4.953421 5.699920 37 H 8.504903 6.461462 6.755469 6.299471 7.055879 38 H 9.957998 8.250095 8.488247 8.260479 8.862088 39 H 8.496011 7.238737 6.887866 7.048134 7.168478 40 H 6.745936 5.109825 4.582091 4.582228 4.738105 41 H 3.809757 3.794615 2.720035 3.876126 3.841093 42 H 5.328239 6.089081 5.429932 6.190918 6.118173 43 H 4.911578 5.047595 4.693957 5.099723 5.387772 44 H 2.743727 1.090947 2.192590 2.822938 4.235050 45 H 3.313024 1.091353 2.182444 2.746392 4.181838 46 H 5.960953 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720222 10.217201 6.712437 27 C 4.871201 7.219545 6.525792 10.442675 7.322247 28 C 6.131965 8.520189 7.885136 11.776855 8.707319 29 C 6.577223 8.976023 8.528785 12.829389 9.503758 30 C 5.863392 8.196856 7.934522 12.654991 9.048681 31 C 4.511670 6.824615 6.573914 11.416457 7.715001 32 H 6.717544 7.858951 6.955231 8.688521 7.011009 33 H 5.681830 7.573862 7.147670 11.152974 7.986319 34 H 2.438420 4.158142 3.134365 7.031788 3.726184 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118908 6.249187 9.674088 6.856976 42 H 7.645508 10.047785 9.609153 13.845682 10.576904 43 H 6.507028 8.756779 8.636388 13.551734 9.826342 44 H 3.372600 5.092178 4.961943 9.806326 6.069313 45 H 2.548815 3.861785 3.477727 8.049284 4.410261 46 H 2.756492 4.803651 4.175085 8.525120 5.056949 47 H 2.704896 4.535586 4.423418 9.433452 5.598572 48 H 3.435119 5.728402 5.400112 10.195726 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973711 9.007537 8.961578 7.862375 6.660560 27 C 8.639124 9.535580 9.288868 8.078749 7.007695 28 C 10.025487 10.920456 10.649294 9.419001 8.374431 29 C 10.786254 11.782315 11.638438 10.462435 9.334675 30 C 10.268261 11.367143 11.386863 10.303467 9.083363 31 C 8.911375 10.036431 10.117917 9.085116 7.830571 32 H 7.761370 8.185110 7.909259 7.165180 6.686159 33 H 8.994870 9.944492 9.993457 9.095098 8.052677 34 H 5.046305 5.933750 5.780066 4.672033 3.486331 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940128 4.261126 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190139 8.970347 8.591791 7.330644 6.363151 42 H 11.865141 12.848917 12.675953 11.480414 10.375950 43 H 10.999970 12.151713 12.254726 11.216859 9.963316 44 H 7.014831 8.169439 8.490484 7.730041 6.501699 45 H 5.329018 6.429452 6.741466 6.042630 4.859332 46 H 6.421430 7.399886 7.262374 6.094703 4.867632 47 H 6.813359 7.961424 8.092912 7.109043 5.797974 48 H 7.821818 8.914315 8.894378 7.769382 6.492917 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541934 5.454305 6.250343 7.045544 7.114181 33 H 3.003858 3.439684 3.809133 3.825685 3.427348 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045833 5.007391 5.058869 4.098644 36 H 7.272077 8.294957 9.591127 10.017104 9.193430 37 H 8.274155 9.081163 10.453922 11.100046 10.457224 38 H 9.982892 10.554098 11.939665 12.772524 12.313091 39 H 8.090888 8.121507 9.406844 10.543297 10.526775 40 H 5.850896 6.085939 7.431127 8.438515 8.276096 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959722 4.887280 4.937911 4.012276 45 H 3.452594 4.467018 5.684715 6.104645 5.407503 46 H 3.330279 3.687993 4.792463 5.498563 5.264548 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413228 0.000000 33 H 2.985642 4.160224 0.000000 34 H 4.430153 4.904149 4.871762 0.000000 35 H 2.818477 7.099682 4.746431 3.496033 0.000000 36 H 7.823065 8.658667 8.503196 5.196758 5.216681 37 H 9.077256 8.223353 9.177899 5.574799 6.812899 38 H 10.968039 8.931050 10.784745 6.955767 8.937265 39 H 9.386367 7.220449 9.367255 4.969300 8.062796 40 H 7.080907 6.347639 7.469330 2.716939 5.603336 41 H 3.370826 5.078905 4.003730 3.170886 4.529640 42 H 3.392104 7.810223 4.588062 6.932725 6.068787 43 H 2.137154 7.923277 3.976943 6.554193 4.568837 44 H 2.783444 5.160957 2.709678 3.634154 2.581680 45 H 4.090471 4.596333 3.803753 2.544772 3.047863 46 H 4.263416 7.280263 6.127752 2.638601 3.063296 47 H 4.439474 8.510894 6.752212 3.891693 2.521596 48 H 3.086874 7.768244 5.615350 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326251 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194096 8.743696 10.009847 7.271406 5.399495 42 H 11.085381 12.184605 13.843435 11.519456 9.460391 43 H 9.704464 11.105256 13.066674 11.492368 9.196635 44 H 5.979359 7.016376 8.971313 8.255892 6.075107 45 H 4.761622 5.418993 7.242091 6.629243 4.570249 46 H 5.819869 6.867587 8.431890 6.314237 3.971990 47 H 5.435431 7.015253 8.902936 7.514356 5.115261 48 H 6.733476 8.114481 9.912034 8.024170 5.638479 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446831 5.933760 4.492461 0.000000 45 H 4.541889 7.159915 6.058749 1.774487 0.000000 46 H 3.526080 6.463851 6.099974 4.760916 4.392314 47 H 4.919926 6.935398 6.024055 4.927449 4.838890 48 H 3.562830 5.198340 4.597861 4.426219 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3698543474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3154774172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000016 -0.000000 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2988 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3088 1612. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000213 -0.000003124 -0.000002141 2 9 -0.000000392 -0.000001515 -0.000001005 3 9 0.000002487 0.000003104 0.000001552 4 8 0.000000739 0.000000948 0.000000313 5 7 -0.000002295 0.000001103 0.000001344 6 7 -0.000002255 0.000001072 0.000001364 7 7 -0.000003125 0.000002696 0.000002762 8 7 0.000000397 -0.000001025 -0.000000729 9 7 -0.000000282 0.000001678 0.000001214 10 6 -0.000002783 0.000002431 0.000002301 11 6 -0.000002139 0.000000831 0.000001066 12 6 -0.000001545 -0.000000215 0.000000216 13 6 0.000000352 -0.000000091 -0.000000164 14 6 0.000000857 -0.000001356 -0.000001118 15 6 0.000002530 -0.000001038 -0.000001399 16 6 0.000000220 -0.000001798 -0.000001327 17 6 -0.000000512 -0.000002945 -0.000001909 18 6 -0.000000118 -0.000001551 -0.000001005 19 6 -0.000000064 0.000000950 0.000001002 20 6 -0.000000178 -0.000000888 -0.000000594 21 6 -0.000001015 -0.000001386 -0.000000809 22 6 -0.000001207 -0.000000682 -0.000000234 23 6 -0.000000260 0.000000459 0.000000311 24 6 0.000000631 0.000000948 0.000000339 25 6 0.000000565 0.000000293 0.000000011 26 6 0.000000723 0.000000387 0.000000071 27 6 0.000001458 0.000001524 0.000000691 28 6 0.000001822 0.000001927 0.000000887 29 6 0.000001464 0.000001228 0.000000504 30 6 0.000000736 0.000000053 -0.000000154 31 6 0.000000354 -0.000000337 -0.000000414 32 1 -0.000003182 0.000003140 0.000003021 33 1 -0.000002242 0.000000896 0.000001232 34 1 0.000000588 0.000000434 0.000000326 35 1 0.000000476 -0.000002015 -0.000001508 36 1 -0.000000931 -0.000003529 -0.000002251 37 1 -0.000001658 -0.000002317 -0.000001188 38 1 -0.000001682 -0.000001149 -0.000000329 39 1 0.000001288 0.000001817 0.000000975 40 1 0.000001311 0.000000648 0.000000128 41 1 0.000001679 0.000002125 0.000001072 42 1 0.000001780 0.000001577 0.000000663 43 1 0.000000445 -0.000000564 -0.000000510 44 1 -0.000001899 -0.000001065 -0.000000207 45 1 -0.000001801 -0.000000679 -0.000000010 46 1 0.000002963 -0.000000314 -0.000000963 47 1 0.000002995 -0.000001884 -0.000002083 48 1 0.000002918 -0.000000803 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001494 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 0.000000062 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= 1.55D-11 DEPred=-1.02D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-7.97819088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25601 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -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=-1.446047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974800 6.693975 2 9 0 -2.038123 10.787589 2.824721 3 9 0 2.440941 9.512461 0.035164 4 8 0 1.047969 8.396766 4.481099 5 7 0 1.087951 11.138988 5.108301 6 7 0 2.083379 10.848634 5.971050 7 7 0 2.747601 12.428242 4.491586 8 7 0 -0.526357 7.362085 6.472252 9 7 0 3.815189 4.285611 11.925235 10 6 0 3.051666 11.648979 5.561503 11 6 0 1.503434 12.072358 4.231490 12 6 0 -0.148070 10.400034 5.135560 13 6 0 -0.088704 9.166190 4.191895 14 6 0 -1.387571 8.313195 4.362781 15 6 0 -1.368403 7.090119 3.438882 16 6 0 -1.515883 7.867165 5.790910 17 6 0 -2.201039 7.295013 8.054206 18 6 0 -0.886085 7.039121 7.760473 19 6 0 3.019295 4.756718 11.220324 20 6 0 0.115066 6.461038 8.663563 21 6 0 -0.087290 6.431101 10.051188 22 6 0 0.859969 5.870663 10.893298 23 6 0 2.038725 5.334186 10.354925 24 6 0 2.256673 5.368008 8.970775 25 6 0 1.300302 5.927611 8.137037 26 6 0 0.048406 9.649376 2.757048 27 6 0 1.189589 9.340261 2.017447 28 6 0 1.330595 9.824671 0.724674 29 6 0 0.366470 10.621250 0.122432 30 6 0 -0.777355 10.936648 0.850038 31 6 0 -0.915586 10.450053 2.140773 32 1 0 4.011474 11.675341 6.058925 33 1 0 0.873566 12.455480 3.441219 34 1 0 0.878920 7.970450 5.343519 35 1 0 -2.246650 8.942986 4.115823 36 1 0 -2.738719 7.101026 8.971623 37 1 0 -0.983935 6.867195 10.480750 38 1 0 0.701003 5.852528 11.966630 39 1 0 3.171269 4.953742 8.558875 40 1 0 1.460933 5.950270 7.064520 41 1 0 1.965239 8.729722 2.462907 42 1 0 0.512650 10.983702 -0.889364 43 1 0 -1.563612 11.555349 0.430273 44 1 0 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6.290640 9.527333 4.953484 5.854226 18 C 2.542637 6.303956 8.767378 4.042037 5.266853 19 C 8.187103 11.508042 12.167965 7.909061 9.045456 20 C 3.981205 7.579403 9.442994 4.702165 5.955637 21 C 4.702655 8.660633 10.779956 6.014860 6.926581 22 C 6.077075 9.883169 11.561195 6.894406 7.827733 23 C 6.762003 10.152057 11.140791 6.697972 7.882053 24 C 6.290519 9.251547 9.851679 5.549012 7.041933 25 C 4.973161 7.936320 8.932667 4.418856 6.031317 26 C 5.250953 2.377754 3.626516 2.353828 2.971193 27 C 6.422947 3.628301 2.350528 2.641934 3.577586 28 C 7.600968 4.084810 1.343788 4.028587 4.582847 29 C 7.841915 3.621063 2.353818 4.940723 5.064333 30 C 6.917146 2.347579 3.612445 4.792433 4.653291 31 C 5.584531 1.357130 4.071725 3.680850 3.646233 32 H 7.950040 6.917066 6.590168 4.692649 3.120632 33 H 6.755079 3.411724 4.766469 4.193438 2.135012 34 H 4.103584 4.773862 5.744244 0.976776 3.184125 35 H 2.854102 2.261192 6.240961 3.359508 4.114244 36 H 2.453039 7.201805 10.606799 6.015210 6.773020 37 H 4.428904 8.665771 11.306523 6.516443 7.169667 38 H 6.780367 10.743936 12.600888 7.913705 8.667934 39 H 7.116240 9.698044 9.693758 5.743786 7.382678 40 H 4.909278 7.322496 7.941125 3.581892 5.557760 41 H 6.564036 4.515821 2.594784 2.241728 3.684061 42 H 8.880975 4.509914 2.595691 5.985037 6.027194 43 H 7.355696 2.558905 4.512865 5.762481 5.393338 44 H 4.124461 2.311250 6.104774 3.362981 2.074409 45 H 3.460578 3.835989 6.737294 2.730091 2.041769 46 H 4.225128 4.648973 5.544247 2.590450 5.127829 47 H 3.521549 4.385086 6.631424 3.926340 5.936539 48 H 4.645035 3.482841 4.929887 3.325332 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383828 6.348840 0.000000 9 N 9.029106 11.077063 7.618973 0.000000 10 C 1.321310 1.358097 5.657665 9.762133 0.000000 11 C 2.204519 1.319944 5.597118 11.188001 2.084516 12 C 2.424593 3.593499 3.340506 9.959583 3.461156 13 C 3.273218 4.333061 2.940469 9.943087 4.231074 14 C 4.589388 5.835225 2.469042 10.024014 5.680777 15 C 5.696763 6.822406 3.159800 10.332138 6.695202 16 C 4.677210 6.377222 1.303263 8.881318 5.934412 17 C 5.943400 7.970654 2.304699 7.761209 7.263711 18 C 5.150936 7.275432 1.375945 6.857772 6.449197 19 C 8.095817 10.207938 6.473313 1.162879 8.917767 20 C 5.511342 7.742296 2.454619 5.390909 6.720203 21 C 6.393272 8.655142 3.724016 4.831617 7.565485 22 C 7.106719 9.356650 4.867431 3.508648 8.162138 23 C 7.044820 9.230757 5.076138 2.592529 7.992468 24 C 6.250252 8.375622 4.238422 3.511323 7.190671 25 C 5.433339 7.592245 2.857606 4.834384 6.514192 26 C 3.988627 4.244569 4.400544 11.270061 4.569787 27 C 4.324931 4.252574 5.167488 11.428365 4.621454 28 C 5.398115 4.793341 6.522825 12.739975 5.448403 29 C 6.099657 5.293818 7.193018 13.832576 6.152235 30 C 5.866542 5.283090 6.667068 13.710863 6.112833 31 C 4.880951 4.781055 5.333737 12.494650 5.373817 32 H 2.099694 2.149602 6.274306 9.437173 1.081367 33 H 3.231972 2.148492 6.090124 12.139952 3.144864 34 H 3.182524 4.908122 1.902354 8.094362 4.277840 35 H 5.081586 6.101700 3.318345 10.928127 6.122462 36 H 6.804457 8.862825 3.348067 7.720368 8.114269 37 H 6.752604 8.984413 4.064769 5.637615 7.959304 38 H 7.925846 10.163900 5.828668 3.486416 8.952660 39 H 6.529173 8.520004 4.881245 3.491907 7.336534 40 H 5.057379 7.087991 2.508650 5.651563 6.104488 41 H 4.100100 4.290301 4.914604 10.616407 4.393596 42 H 7.039227 6.003026 8.269766 14.831896 6.964401 43 H 6.670847 5.986883 7.427306 14.625825 6.902107 44 H 3.257207 3.977298 4.061074 10.898559 4.124785 45 H 2.509435 4.196488 2.737834 9.140752 3.748456 46 H 5.573921 6.819378 2.963682 9.587283 6.547160 47 H 6.605474 7.829790 3.475022 10.541226 7.670733 48 H 6.033840 6.809997 4.161060 11.277628 6.882413 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406636 2.952257 2.506223 1.501652 2.481448 17 C 7.152574 4.730151 4.783378 3.914721 4.694303 18 C 6.595226 4.327883 4.230247 3.663204 4.348722 19 C 10.230358 8.882768 8.860130 8.893531 9.232957 20 C 7.284075 5.294501 5.230218 4.917838 5.467514 21 C 8.259726 6.318190 6.466222 6.131149 6.767433 22 C 9.124404 7.394788 7.527899 7.325643 7.875343 23 C 9.120633 7.595173 7.562615 7.517964 7.907178 24 C 8.244786 6.768526 6.539470 6.571777 6.834375 25 C 7.283713 5.577563 5.289790 5.211591 5.526850 26 C 3.187778 2.501881 1.520215 2.534914 3.003671 27 C 3.530557 3.554585 2.528351 3.632797 3.691468 28 C 4.168900 4.687580 3.803897 4.786315 4.704178 29 C 4.503638 5.044317 4.345678 5.136569 5.145630 30 C 4.233917 4.364591 3.844057 4.426538 4.674103 31 C 3.585335 3.091978 2.557174 3.118694 3.630328 32 H 3.128483 4.447563 5.156849 6.582600 7.538697 33 H 1.080761 2.852962 3.508405 4.808383 5.814939 34 H 4.295611 2.645909 1.921543 2.493252 3.074587 35 H 4.885640 2.750798 2.170792 1.093454 2.159325 36 H 8.073343 5.684215 5.842370 4.953421 5.699922 37 H 8.504938 6.461476 6.755480 6.299475 7.055878 38 H 9.958041 8.250107 8.488256 8.260481 8.862086 39 H 8.496036 7.238729 6.887862 7.048131 7.168477 40 H 6.745949 5.109812 4.582083 4.582225 4.738106 41 H 3.809772 3.794614 2.720035 3.876127 3.841093 42 H 5.328223 6.089082 5.429933 6.190919 6.118174 43 H 4.911550 5.047597 4.693958 5.099723 5.387774 44 H 2.743723 1.090947 2.192590 2.822931 4.235046 45 H 3.313022 1.091353 2.182444 2.746400 4.181843 46 H 5.960962 4.205223 2.766985 2.164609 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093166 48 H 5.768577 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423959 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217207 6.712441 27 C 4.871202 7.219547 6.525796 10.442683 7.322253 28 C 6.131967 8.520191 7.885140 11.776864 8.707324 29 C 6.577224 8.976023 8.528788 12.829397 9.503762 30 C 5.863392 8.196855 7.934523 12.654996 9.048684 31 C 4.511669 6.824614 6.573915 11.416462 7.715003 32 H 6.717567 7.858991 6.955277 8.688601 7.011069 33 H 5.681826 7.573854 7.147676 11.153007 7.986334 34 H 2.438424 4.158147 3.134371 7.031793 3.726190 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492740 1.080919 2.214265 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762712 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249192 9.674097 6.856983 42 H 7.645509 10.047784 9.609155 13.845690 10.576908 43 H 6.507027 8.756776 8.636388 13.551739 9.826344 44 H 3.372587 5.092159 4.961929 9.806321 6.069302 45 H 2.548821 3.861789 3.477727 8.049277 4.410258 46 H 2.756493 4.803653 4.175085 8.525117 5.056948 47 H 2.704897 4.535589 4.423418 9.433450 5.598571 48 H 3.435120 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007545 8.961583 7.862376 6.660560 27 C 8.639133 9.535590 9.288875 8.078752 7.007697 28 C 10.025496 10.920466 10.649302 9.419005 8.374433 29 C 10.786262 11.782324 11.638445 10.462437 9.334676 30 C 10.268267 11.367150 11.386868 10.303468 9.083363 31 C 8.911381 10.036438 10.117921 9.085116 7.830570 32 H 7.761448 8.185195 7.909336 7.165238 6.686209 33 H 8.994892 9.944520 9.993485 9.095121 8.052694 34 H 5.046316 5.933760 5.780071 4.672033 3.486330 35 H 6.797129 8.063772 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190149 8.970358 8.591799 7.330648 6.363154 42 H 11.865150 12.848926 12.675960 11.480417 10.375951 43 H 10.999975 12.151720 12.254730 11.216860 9.963315 44 H 7.014826 8.169436 8.490477 7.730029 6.501684 45 H 5.329024 6.429454 6.741460 6.042616 4.859317 46 H 6.421427 7.399883 7.262372 6.094701 4.867631 47 H 6.813355 7.961420 8.092909 7.109043 5.797975 48 H 7.821817 8.914313 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541916 5.454280 6.250306 7.045503 7.114145 33 H 3.003864 3.439707 3.809153 3.825688 3.427333 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058868 4.098643 36 H 7.272077 8.294959 9.591128 10.017104 9.193427 37 H 8.274166 9.081175 10.453933 11.100057 10.457234 38 H 9.982903 10.554110 11.939677 12.772535 12.313101 39 H 8.090886 8.121507 9.406845 10.543297 10.526774 40 H 5.850891 6.085935 7.431125 8.438512 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726536 3.959730 4.887291 4.937924 4.012287 45 H 3.452595 4.467015 5.684713 6.104646 5.407508 46 H 3.330281 3.687995 4.792466 5.498567 5.264552 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413202 0.000000 33 H 2.985626 4.160225 0.000000 34 H 4.430154 4.904173 4.871783 0.000000 35 H 2.818475 7.099685 4.746415 3.496034 0.000000 36 H 7.823063 8.658710 8.503185 5.196763 5.216680 37 H 9.077265 8.223436 9.177921 5.574813 6.812903 38 H 10.968048 8.931145 10.784776 6.955778 8.937268 39 H 9.386365 7.220497 9.367279 4.969296 8.062793 40 H 7.080902 6.347670 7.469341 2.716930 5.603333 41 H 3.370826 5.078887 4.003763 3.170885 4.529639 42 H 3.392104 7.810176 4.588064 6.932725 6.068785 43 H 2.137154 7.923239 3.976917 6.554194 4.568836 44 H 2.783454 5.160957 2.709671 3.634152 2.581674 45 H 4.090477 4.596335 3.803749 2.544766 3.047876 46 H 4.263419 7.280273 6.127762 2.638598 3.063296 47 H 4.439474 8.510903 6.752208 3.891693 2.521595 48 H 3.086876 7.768238 5.615349 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326243 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743709 10.009860 7.271407 5.399493 42 H 11.085380 12.184616 13.843447 11.519457 9.460388 43 H 9.704460 11.105265 13.066683 11.492366 9.196631 44 H 5.979338 7.016376 8.971312 8.255877 6.075087 45 H 4.761625 5.419008 7.242098 6.629223 4.570226 46 H 5.819871 6.867584 8.431886 6.314236 3.971992 47 H 5.435433 7.015248 8.902930 7.514357 5.115265 48 H 6.733477 8.114480 9.912032 8.024168 5.638479 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446838 5.933773 4.492472 0.000000 45 H 4.541882 7.159917 6.058756 1.774487 0.000000 46 H 3.526082 6.463854 6.099977 4.760912 4.392313 47 H 4.919926 6.935398 6.024056 4.927443 4.838897 48 H 3.562828 5.198341 4.597864 4.426219 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334365 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3692490136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3148720784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000018 -0.000000 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000385 -0.000003376 -0.000002285 2 9 -0.000000323 -0.000001530 -0.000000949 3 9 0.000002545 0.000003078 0.000001520 4 8 0.000000697 0.000000723 0.000000568 5 7 -0.000001794 0.000000357 0.000000710 6 7 -0.000002574 0.000001859 0.000001932 7 7 -0.000002579 0.000001972 0.000001908 8 7 0.000000387 -0.000000956 -0.000000859 9 7 -0.000000284 0.000001635 0.000001215 10 6 -0.000002948 0.000002340 0.000002518 11 6 -0.000002766 0.000001912 0.000002068 12 6 -0.000001377 -0.000000525 0.000000007 13 6 0.000000071 -0.000000075 -0.000000082 14 6 0.000000894 -0.000001229 -0.000001124 15 6 0.000002554 -0.000001091 -0.000001370 16 6 0.000000589 -0.000001638 -0.000001255 17 6 -0.000000536 -0.000002707 -0.000001803 18 6 -0.000000090 -0.000001673 -0.000001240 19 6 -0.000000322 0.000001195 0.000000760 20 6 -0.000000151 -0.000000944 -0.000000598 21 6 -0.000000999 -0.000001420 -0.000000700 22 6 -0.000000899 -0.000000802 -0.000000274 23 6 -0.000000245 0.000000416 0.000000341 24 6 0.000000604 0.000000907 0.000000590 25 6 0.000000684 0.000000240 0.000000045 26 6 0.000000645 0.000000307 0.000000057 27 6 0.000001398 0.000001542 0.000000738 28 6 0.000001777 0.000001960 0.000000955 29 6 0.000001479 0.000001225 0.000000470 30 6 0.000000726 0.000000034 -0.000000150 31 6 0.000000345 -0.000000411 -0.000000277 32 1 -0.000003155 0.000003135 0.000002997 33 1 -0.000002222 0.000000978 0.000001216 34 1 0.000000540 0.000000601 0.000000085 35 1 0.000000462 -0.000001974 -0.000001537 36 1 -0.000000931 -0.000003517 -0.000002216 37 1 -0.000001671 -0.000002281 -0.000001196 38 1 -0.000001686 -0.000001123 -0.000000395 39 1 0.000001207 0.000001840 0.000000986 40 1 0.000001269 0.000000637 0.000000140 41 1 0.000001695 0.000002129 0.000001053 42 1 0.000001779 0.000001587 0.000000657 43 1 0.000000446 -0.000000561 -0.000000506 44 1 -0.000001859 -0.000000986 -0.000000290 45 1 -0.000001836 -0.000000754 -0.000000093 46 1 0.000002939 -0.000000327 -0.000000976 47 1 0.000002985 -0.000001900 -0.000002078 48 1 0.000002915 -0.000000808 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001495 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 0.000000069 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= 2.46D-11 DEPred=-1.45D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.08761554D-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= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 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0.00000 0.00887 D84 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D85 0.00691 -0.00000 0.00000 -0.00000 -0.00000 0.00691 D86 3.13800 -0.00000 0.00000 -0.00000 -0.00000 3.13800 D87 -3.11339 0.00000 0.00000 0.00000 0.00000 -3.11339 D88 0.01769 0.00000 0.00000 0.00000 0.00000 0.01770 D89 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D90 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D91 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D92 -3.12919 0.00000 0.00000 0.00000 0.00000 -3.12919 D93 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00534 0.00000 0.00000 0.00000 0.00000 -0.00534 D96 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D97 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D98 -3.13434 0.00000 0.00000 -0.00000 -0.00000 -3.13434 D99 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D100 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D101 -3.10098 0.00000 0.00000 0.00000 0.00000 -3.10098 D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-1.790398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996088 7.974785 6.693968 2 9 0 -2.038128 10.787588 2.824716 3 9 0 2.440938 9.512464 0.035162 4 8 0 1.047963 8.396770 4.481097 5 7 0 1.087949 11.138981 5.108314 6 7 0 2.083356 10.848627 5.971087 7 7 0 2.747627 12.428204 4.491613 8 7 0 -0.526357 7.362089 6.472247 9 7 0 3.815201 4.285632 11.925230 10 6 0 3.051662 11.648951 5.561545 11 6 0 1.503457 12.072340 4.231504 12 6 0 -0.148079 10.400037 5.135555 13 6 0 -0.088710 9.166192 4.191892 14 6 0 -1.387576 8.313195 4.362777 15 6 0 -1.368407 7.090121 3.438877 16 6 0 -1.515886 7.867164 5.790905 17 6 0 -2.201040 7.295005 8.054200 18 6 0 -0.886084 7.039121 7.760468 19 6 0 3.019306 4.756737 11.220319 20 6 0 0.115069 6.461043 8.663558 21 6 0 -0.087280 6.431116 10.051184 22 6 0 0.859981 5.870684 10.893294 23 6 0 2.038733 5.334200 10.354920 24 6 0 2.256675 5.368011 8.970769 25 6 0 1.300303 5.927610 8.137031 26 6 0 0.048401 9.649377 2.757045 27 6 0 1.189585 9.340263 2.017445 28 6 0 1.330591 9.824673 0.724671 29 6 0 0.366466 10.621252 0.122429 30 6 0 -0.777360 10.936648 0.850034 31 6 0 -0.915591 10.450053 2.140769 32 1 0 4.011462 11.675305 6.058983 33 1 0 0.873608 12.455463 3.441219 34 1 0 0.878914 7.970455 5.343519 35 1 0 -2.246656 8.942987 4.115820 36 1 0 -2.738718 7.101013 8.971617 37 1 0 -0.983923 6.867216 10.480746 38 1 0 0.701020 5.852557 11.966627 39 1 0 3.171269 4.953740 8.558868 40 1 0 1.460929 5.950261 7.064513 41 1 0 1.965236 8.729725 2.462904 42 1 0 0.512646 10.983703 -0.889367 43 1 0 -1.563617 11.555349 0.430269 44 1 0 -0.969558 11.061139 4.855769 45 1 0 -0.295180 10.072933 6.166291 46 1 0 -0.483396 6.483235 3.642195 47 1 0 -2.259518 6.476106 3.593536 48 1 0 -1.340551 7.402894 2.391824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629170 4.240704 4.790771 0.000000 5 N 5.404238 3.887243 5.496636 2.813311 0.000000 6 N 5.880669 5.185558 6.094948 3.050198 1.348895 7 N 7.594311 5.326689 5.334375 4.375092 2.190194 8 N 2.554237 5.227234 7.407092 2.741118 4.327956 9 N 9.347171 12.623638 13.060708 8.942828 10.043736 10 C 7.166391 5.842786 5.956381 3.969743 2.078860 11 C 6.565028 4.021501 5.004111 3.712087 1.346330 12 C 4.052363 3.010392 5.788333 2.423203 1.440328 13 C 4.016551 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439843 3.830028 15 C 3.745343 3.807491 5.653683 2.938095 5.021351 16 C 1.737269 4.195222 7.175795 2.927354 4.236823 17 C 1.715935 6.290642 9.527332 4.953481 5.854215 18 C 2.542637 6.303955 8.767374 4.042032 5.266837 19 C 8.187103 11.508039 12.167957 7.909054 9.045429 20 C 3.981205 7.579401 9.442989 4.702160 5.955616 21 C 4.702656 8.660628 10.779948 6.014851 6.926551 22 C 6.077075 9.883164 11.561185 6.894397 7.827701 23 C 6.762003 10.152054 11.140784 6.697966 7.882026 24 C 6.290518 9.251547 9.851676 5.549010 7.041915 25 C 4.973161 7.936321 8.932665 4.418855 6.031302 26 C 5.250956 2.377753 3.626516 2.353828 2.971203 27 C 6.422948 3.628301 2.350528 2.641935 3.577595 28 C 7.600970 4.084809 1.343788 4.028588 4.582860 29 C 7.841918 3.621063 2.353818 4.940724 5.064349 30 C 6.917149 2.347579 3.612445 4.792433 4.653307 31 C 5.584535 1.357130 4.071725 3.680850 3.646247 32 H 7.950019 6.917085 6.590208 4.692637 3.120632 33 H 6.755101 3.411757 4.766444 4.193416 2.135012 34 H 4.103580 4.773860 5.744245 0.976776 3.184112 35 H 2.854104 2.261192 6.240962 3.359508 4.114246 36 H 2.453039 7.201809 10.606798 6.015207 6.773011 37 H 4.428905 8.665763 11.306512 6.516431 7.169633 38 H 6.780368 10.743928 12.600877 7.913694 8.667897 39 H 7.116239 9.698046 9.693756 5.743788 7.382665 40 H 4.909277 7.322500 7.941126 3.581897 5.557755 41 H 6.564036 4.515820 2.594784 2.241729 3.684066 42 H 8.880978 4.509914 2.595691 5.985038 6.027210 43 H 7.355701 2.558906 4.512865 5.762481 5.393355 44 H 4.124486 2.311243 6.104762 3.362980 2.074409 45 H 3.460573 3.835977 6.737299 2.730098 2.041768 46 H 4.225122 4.648970 5.544245 2.590451 5.127826 47 H 3.521541 4.385085 6.631424 3.926340 5.936538 48 H 4.645030 3.482838 4.929888 3.325335 5.218743 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383801 6.348812 0.000000 9 N 9.029065 11.076997 7.618973 0.000000 10 C 1.321310 1.358097 5.657631 9.762067 0.000000 11 C 2.204519 1.319945 5.597101 11.187958 2.084516 12 C 2.424593 3.593499 3.340504 9.959579 3.461156 13 C 3.273223 4.333055 2.940466 9.943083 4.231073 14 C 4.589384 5.835221 2.469041 10.024014 5.680770 15 C 5.696764 6.822399 3.159802 10.332141 6.695197 16 C 4.677192 6.377208 1.303263 8.881318 5.934393 17 C 5.943369 7.970637 2.304699 7.761209 7.263681 18 C 5.150903 7.275403 1.375945 6.857772 6.449159 19 C 8.095775 10.207875 6.473313 1.162879 8.917701 20 C 5.511302 7.742254 2.454619 5.390909 6.720153 21 C 6.393219 8.655090 3.724015 4.831616 7.565423 22 C 7.106665 9.356591 4.867430 3.508648 8.162070 23 C 7.044777 9.230699 5.076137 2.592529 7.992406 24 C 6.250223 8.375572 4.238423 3.511323 7.190621 25 C 5.433313 7.592203 2.857608 4.834383 6.514149 26 C 3.988648 4.244576 4.400541 11.270056 4.569803 27 C 4.324959 4.252574 5.167484 11.428358 4.621474 28 C 5.398149 4.793351 6.522822 12.739968 5.448433 29 C 6.099689 5.293843 7.193015 13.832569 6.152271 30 C 5.866569 5.283121 6.667065 13.710857 6.112866 31 C 4.880971 4.781079 5.333735 12.494645 5.373841 32 H 2.099694 2.149602 6.274267 9.437088 1.081367 33 H 3.231973 2.148492 6.090115 12.139916 3.144864 34 H 3.182514 4.908091 1.902347 8.094358 4.277816 35 H 5.081582 6.101706 3.318345 10.928126 6.122462 36 H 6.804425 8.862809 3.348067 7.720367 8.114237 37 H 6.752544 8.984362 4.064766 5.637615 7.959238 38 H 7.925785 10.163837 5.828667 3.486416 8.952585 39 H 6.529155 8.519957 4.881247 3.491906 7.336492 40 H 5.057370 7.087959 2.508654 5.651563 6.104459 41 H 4.100127 4.290285 4.914600 10.616400 4.393607 42 H 7.039261 6.003055 8.269763 14.831889 6.964440 43 H 6.670872 5.986921 7.427304 14.625820 6.902142 44 H 3.257204 3.977303 4.061084 10.898564 4.124785 45 H 2.509430 4.196489 2.737833 9.140759 3.748454 46 H 5.573922 6.819361 2.963684 9.587287 6.547150 47 H 6.605471 7.829784 3.475024 10.541230 7.670725 48 H 6.033849 6.809997 4.161062 11.277630 6.882418 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406632 2.952257 2.506222 1.501652 2.481447 17 C 7.152568 4.730154 4.783378 3.914721 4.694301 18 C 6.595210 4.327883 4.230245 3.663204 4.348722 19 C 10.230317 8.882765 8.860127 8.893531 9.232960 20 C 7.284050 5.294500 5.230216 4.917838 5.467516 21 C 8.259693 6.318182 6.466215 6.131147 6.767434 22 C 9.124366 7.394780 7.527893 7.325642 7.875345 23 C 9.120596 7.595171 7.562611 7.517964 7.907181 24 C 8.244756 6.768530 6.539471 6.571778 6.834377 25 C 7.283689 5.577568 5.289791 5.211593 5.526852 26 C 3.187785 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554586 2.528351 3.632796 3.691468 28 C 4.168905 4.687580 3.803897 4.786315 4.704177 29 C 4.503655 5.044316 4.345677 5.136568 5.145629 30 C 4.233942 4.364589 3.844057 4.426537 4.674101 31 C 3.585357 3.091977 2.557174 3.118693 3.630327 32 H 3.128483 4.447562 5.156849 6.582591 7.538691 33 H 1.080761 2.852963 3.508400 4.808389 5.814941 34 H 4.295590 2.645908 1.921543 2.493251 3.074589 35 H 4.885651 2.750796 2.170792 1.093455 2.159325 36 H 8.073340 5.684219 5.842370 4.953421 5.699920 37 H 8.504904 6.461464 6.755470 6.299471 7.055879 38 H 9.957999 8.250096 8.488248 8.260479 8.862088 39 H 8.496008 7.238736 6.887866 7.048134 7.168479 40 H 6.745933 5.109823 4.582090 4.582228 4.738107 41 H 3.809759 3.794615 2.720035 3.876126 3.841093 42 H 5.328241 6.089081 5.429933 6.190918 6.118173 43 H 4.911580 5.047595 4.693957 5.099722 5.387773 44 H 2.743727 1.090947 2.192590 2.822938 4.235050 45 H 3.313023 1.091353 2.182444 2.746392 4.181838 46 H 5.960954 4.205223 2.766985 2.164610 1.092196 47 H 6.773834 4.715213 3.508134 2.174146 1.093167 48 H 5.768582 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850660 6.217950 5.720222 10.217202 6.712438 27 C 4.871201 7.219545 6.525793 10.442677 7.322248 28 C 6.131965 8.520190 7.885137 11.776857 8.707320 29 C 6.577223 8.976023 8.528785 12.829391 9.503758 30 C 5.863392 8.196856 7.934522 12.654991 9.048681 31 C 4.511669 6.824615 6.573914 11.416457 7.715001 32 H 6.717543 7.858950 6.955229 8.688518 7.011007 33 H 5.681830 7.573862 7.147670 11.152973 7.986319 34 H 2.438419 4.158142 3.134365 7.031788 3.726184 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892628 7.118909 6.249188 9.674090 6.856977 42 H 7.645508 10.047785 9.609153 13.845684 10.576904 43 H 6.507028 8.756778 8.636387 13.551734 9.826342 44 H 3.372600 5.092178 4.961943 9.806326 6.069313 45 H 2.548814 3.861785 3.477727 8.049284 4.410261 46 H 2.756492 4.803651 4.175085 8.525121 5.056949 47 H 2.704896 4.535586 4.423418 9.433453 5.598572 48 H 3.435119 5.728402 5.400112 10.195727 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973711 9.007538 8.961578 7.862375 6.660560 27 C 8.639125 9.535582 9.288869 8.078749 7.007696 28 C 10.025489 10.920457 10.649296 9.419002 8.374431 29 C 10.786255 11.782316 11.638439 10.462435 9.334676 30 C 10.268261 11.367144 11.386864 10.303467 9.083363 31 C 8.911375 10.036432 10.117917 9.085116 7.830570 32 H 7.761370 8.185110 7.909257 7.165175 6.686155 33 H 8.994871 9.944492 9.993456 9.095097 8.052676 34 H 5.046306 5.933751 5.780066 4.672033 3.486330 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190141 8.970350 8.591793 7.330645 6.363152 42 H 11.865143 12.848918 12.675954 11.480415 10.375950 43 H 10.999970 12.151713 12.254726 11.216859 9.963316 44 H 7.014832 8.169440 8.490484 7.730040 6.501698 45 H 5.329019 6.429452 6.741466 6.042629 4.859330 46 H 6.421430 7.399886 7.262375 6.094704 4.867633 47 H 6.813358 7.961424 8.092912 7.109044 5.797975 48 H 7.821818 8.914315 8.894378 7.769383 6.492918 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541934 5.454305 6.250343 7.045545 7.114182 33 H 3.003861 3.439687 3.809137 3.825688 3.427351 34 H 3.193490 3.610493 4.997588 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272077 8.294958 9.591127 10.017104 9.193429 37 H 8.274157 9.081165 10.453923 11.100047 10.457225 38 H 9.982894 10.554100 11.939667 12.772526 12.313092 39 H 8.090888 8.121507 9.406845 10.543297 10.526775 40 H 5.850896 6.085938 7.431127 8.438515 8.276095 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726528 3.959721 4.887279 4.937911 4.012275 45 H 3.452594 4.467019 5.684715 6.104645 5.407503 46 H 3.330279 3.687993 4.792464 5.498564 5.264549 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413228 0.000000 33 H 2.985644 4.160225 0.000000 34 H 4.430153 4.904147 4.871763 0.000000 35 H 2.818476 7.099682 4.746432 3.496033 0.000000 36 H 7.823065 8.658667 8.503196 5.196758 5.216680 37 H 9.077257 8.223355 9.177901 5.574800 6.812899 38 H 10.968039 8.931051 10.784746 6.955768 8.937266 39 H 9.386367 7.220442 9.367253 4.969299 8.062796 40 H 7.080906 6.347633 7.469329 2.716937 5.603336 41 H 3.370826 5.078904 4.003733 3.170887 4.529640 42 H 3.392104 7.810224 4.588065 6.932725 6.068786 43 H 2.137154 7.923278 3.976945 6.554193 4.568837 44 H 2.783444 5.160958 2.709677 3.634154 2.581680 45 H 4.090471 4.596333 3.803752 2.544772 3.047862 46 H 4.263417 7.280262 6.127754 2.638601 3.063296 47 H 4.439474 8.510893 6.752214 3.891693 2.521596 48 H 3.086875 7.768243 5.615352 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326250 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194097 8.743698 10.009849 7.271407 5.399495 42 H 11.085380 12.184607 13.843437 11.519457 9.460391 43 H 9.704463 11.105256 13.066675 11.492368 9.196635 44 H 5.979359 7.016378 8.971314 8.255890 6.075105 45 H 4.761622 5.418995 7.242092 6.629241 4.570246 46 H 5.819868 6.867586 8.431890 6.314238 3.971992 47 H 5.435430 7.015252 8.902935 7.514358 5.115263 48 H 6.733475 8.114481 9.912034 8.024171 5.638480 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446831 5.933760 4.492460 0.000000 45 H 4.541889 7.159915 6.058749 1.774487 0.000000 46 H 3.526080 6.463851 6.099975 4.760916 4.392314 47 H 4.919926 6.935398 6.024055 4.927449 4.838890 48 H 3.562830 5.198340 4.597862 4.426219 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3698135314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3154366080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000018 -0.000000 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2754 381. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000133 -0.000003100 -0.000002103 2 9 -0.000000432 -0.000001510 -0.000001020 3 9 0.000002463 0.000003106 0.000001567 4 8 0.000000785 0.000001024 0.000000189 5 7 -0.000002564 0.000001257 0.000001413 6 7 -0.000002118 0.000000895 0.000001304 7 7 -0.000003279 0.000002777 0.000002959 8 7 0.000000471 -0.000001044 -0.000000747 9 7 -0.000000226 0.000001652 0.000001263 10 6 -0.000002709 0.000002538 0.000002204 11 6 -0.000001835 0.000000649 0.000000874 12 6 -0.000001593 -0.000000197 0.000000247 13 6 0.000000381 -0.000000110 -0.000000139 14 6 0.000000850 -0.000001346 -0.000001135 15 6 0.000002525 -0.000001038 -0.000001403 16 6 0.000000074 -0.000001799 -0.000001401 17 6 -0.000000549 -0.000002984 -0.000001933 18 6 -0.000000195 -0.000001515 -0.000000887 19 6 -0.000000375 0.000001120 0.000000727 20 6 -0.000000177 -0.000000882 -0.000000573 21 6 -0.000000991 -0.000001408 -0.000000715 22 6 -0.000001051 -0.000000753 -0.000000309 23 6 -0.000000148 0.000000399 0.000000418 24 6 0.000000627 0.000000927 0.000000551 25 6 0.000000640 0.000000255 0.000000015 26 6 0.000000753 0.000000397 0.000000112 27 6 0.000001461 0.000001515 0.000000699 28 6 0.000001839 0.000001939 0.000000857 29 6 0.000001447 0.000001222 0.000000524 30 6 0.000000750 0.000000045 -0.000000162 31 6 0.000000368 -0.000000295 -0.000000443 32 1 -0.000003226 0.000003139 0.000003017 33 1 -0.000002258 0.000000867 0.000001237 34 1 0.000000582 0.000000408 0.000000380 35 1 0.000000467 -0.000002026 -0.000001496 36 1 -0.000000910 -0.000003531 -0.000002281 37 1 -0.000001659 -0.000002314 -0.000001203 38 1 -0.000001701 -0.000001134 -0.000000384 39 1 0.000001247 0.000001840 0.000000958 40 1 0.000001304 0.000000656 0.000000088 41 1 0.000001694 0.000002110 0.000001091 42 1 0.000001781 0.000001571 0.000000674 43 1 0.000000449 -0.000000569 -0.000000506 44 1 -0.000001903 -0.000001065 -0.000000203 45 1 -0.000001811 -0.000000694 0.000000031 46 1 0.000002973 -0.000000317 -0.000000959 47 1 0.000002993 -0.000001880 -0.000002081 48 1 0.000002919 -0.000000796 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003531 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000084 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -2.14D-11 DEPred=-1.79D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.55816283D-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= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25601 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 -0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 -0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 -0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24104 0.00000 0.00000 0.00000 0.00000 1.24104 D6 -0.87300 -0.00000 0.00000 0.00000 0.00000 -0.87300 D7 -2.97822 -0.00000 0.00000 0.00000 0.00000 -2.97822 D8 0.01009 0.00000 0.00000 0.00001 0.00001 0.01011 D9 3.05677 0.00000 0.00000 0.00001 0.00001 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00002 -0.00002 -0.01234 D11 3.13451 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3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-2.509220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974802 6.693976 2 9 0 -2.038122 10.787589 2.824721 3 9 0 2.440943 9.512460 0.035166 4 8 0 1.047969 8.396766 4.481099 5 7 0 1.087951 11.138989 5.108299 6 7 0 2.083382 10.848637 5.971044 7 7 0 2.747596 12.428248 4.491581 8 7 0 -0.526357 7.362085 6.472253 9 7 0 3.815187 4.285607 11.925235 10 6 0 3.051666 11.648985 5.561495 11 6 0 1.503430 12.072360 4.231486 12 6 0 -0.148069 10.400034 5.135561 13 6 0 -0.088703 9.166190 4.191896 14 6 0 -1.387571 8.313195 4.362782 15 6 0 -1.368402 7.090120 3.438883 16 6 0 -1.515883 7.867165 5.790911 17 6 0 -2.201039 7.295014 8.054207 18 6 0 -0.886085 7.039121 7.760474 19 6 0 3.019293 4.756715 11.220324 20 6 0 0.115065 6.461037 8.663564 21 6 0 -0.087291 6.431098 10.051189 22 6 0 0.859968 5.870660 10.893298 23 6 0 2.038724 5.334184 10.354925 24 6 0 2.256672 5.368007 8.970776 25 6 0 1.300302 5.927611 8.137038 26 6 0 0.048407 9.649376 2.757049 27 6 0 1.189590 9.340261 2.017449 28 6 0 1.330597 9.824670 0.724675 29 6 0 0.366472 10.621250 0.122433 30 6 0 -0.777353 10.936648 0.850038 31 6 0 -0.915585 10.450053 2.140774 32 1 0 4.011475 11.675348 6.058915 33 1 0 0.873559 12.455481 3.441217 34 1 0 0.878921 7.970450 5.343520 35 1 0 -2.246650 8.942987 4.115824 36 1 0 -2.738719 7.101027 8.971624 37 1 0 -0.983936 6.867192 10.480751 38 1 0 0.701002 5.852523 11.966631 39 1 0 3.171269 4.953741 8.558875 40 1 0 1.460933 5.950271 7.064521 41 1 0 1.965240 8.729722 2.462908 42 1 0 0.512652 10.983701 -0.889363 43 1 0 -1.563610 11.555349 0.430273 44 1 0 -0.969559 11.061129 4.855788 45 1 0 -0.295151 10.072929 6.166299 46 1 0 -0.483393 6.483232 3.642203 47 1 0 -2.259515 6.476107 3.593541 48 1 0 -1.340545 7.402893 2.391829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629172 4.240706 4.790769 0.000000 5 N 5.404238 3.887228 5.496622 2.813320 0.000000 6 N 5.880690 5.185545 6.094905 3.050194 1.348895 7 N 7.594311 5.326657 5.334368 4.375122 2.190194 8 N 2.554236 5.227236 7.407096 2.741124 4.327975 9 N 9.347171 12.623643 13.060715 8.942834 10.043769 10 C 7.166407 5.842763 5.956344 3.969759 2.078860 11 C 6.565017 4.021470 5.004110 3.712108 1.346330 12 C 4.052356 3.010396 5.788333 2.423203 1.440328 13 C 4.016548 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901187 2.439844 3.830029 15 C 3.745349 3.807493 5.653683 2.938093 5.021351 16 C 1.737269 4.195222 7.175797 2.927357 4.236832 17 C 1.715935 6.290640 9.527333 4.953485 5.854228 18 C 2.542637 6.303956 8.767378 4.042038 5.266856 19 C 8.187103 11.508043 12.167965 7.909061 9.045461 20 C 3.981205 7.579404 9.442994 4.702166 5.955641 21 C 4.702655 8.660635 10.779956 6.014862 6.926586 22 C 6.077075 9.883170 11.561195 6.894407 7.827738 23 C 6.762003 10.152058 11.140790 6.697973 7.882057 24 C 6.290519 9.251547 9.851679 5.549013 7.041937 25 C 4.973161 7.936320 8.932667 4.418856 6.031320 26 C 5.250953 2.377754 3.626516 2.353828 2.971191 27 C 6.422946 3.628302 2.350528 2.641934 3.577584 28 C 7.600968 4.084810 1.343788 4.028587 4.582845 29 C 7.841915 3.621063 2.353818 4.940722 5.064330 30 C 6.917146 2.347579 3.612445 4.792432 4.653288 31 C 5.584531 1.357130 4.071725 3.680850 3.646230 32 H 7.950044 6.917063 6.590160 4.692651 3.120632 33 H 6.755076 3.411718 4.766472 4.193441 2.135012 34 H 4.103584 4.773863 5.744243 0.976776 3.184127 35 H 2.854102 2.261192 6.240961 3.359509 4.114243 36 H 2.453039 7.201806 10.606799 6.015211 6.773022 37 H 4.428904 8.665773 11.306523 6.516445 7.169673 38 H 6.780367 10.743937 12.600888 7.913706 8.667939 39 H 7.116240 9.698044 9.693756 5.743786 7.382681 40 H 4.909278 7.322496 7.941124 3.581891 5.557762 41 H 6.564035 4.515821 2.594784 2.241727 3.684060 42 H 8.880975 4.509914 2.595691 5.985036 6.027190 43 H 7.355696 2.558905 4.512865 5.762481 5.393335 44 H 4.124457 2.311252 6.104776 3.362981 2.074408 45 H 3.460580 3.835992 6.737293 2.730090 2.041769 46 H 4.225128 4.648973 5.544247 2.590450 5.127829 47 H 3.521550 4.385086 6.631424 3.926340 5.936539 48 H 4.645035 3.482841 4.929887 3.325332 5.218737 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383833 6.348845 0.000000 9 N 9.029114 11.077074 7.618972 0.000000 10 C 1.321310 1.358097 5.657671 9.762145 0.000000 11 C 2.204519 1.319944 5.597121 11.188008 2.084516 12 C 2.424593 3.593499 3.340506 9.959583 3.461157 13 C 3.273217 4.333062 2.940469 9.943087 4.231075 14 C 4.589389 5.835226 2.469042 10.024014 5.680778 15 C 5.696763 6.822406 3.159800 10.332137 6.695203 16 C 4.677214 6.377224 1.303263 8.881318 5.934416 17 C 5.943406 7.970658 2.304699 7.761209 7.263717 18 C 5.150943 7.275438 1.375945 6.857772 6.449205 19 C 8.095825 10.207949 6.473313 1.162879 8.917779 20 C 5.511349 7.742304 2.454619 5.390909 6.720213 21 C 6.393281 8.655150 3.724016 4.831616 7.565496 22 C 7.106728 9.356660 4.867431 3.508647 8.162150 23 C 7.044828 9.230767 5.076137 2.592529 7.992480 24 C 6.250258 8.375631 4.238422 3.511323 7.190681 25 C 5.433345 7.592253 2.857606 4.834383 6.514201 26 C 3.988623 4.244567 4.400544 11.270061 4.569783 27 C 4.324925 4.252573 5.167488 11.428365 4.621450 28 C 5.398109 4.793337 6.522825 12.739975 5.448397 29 C 6.099650 5.293812 7.193018 13.832575 6.152228 30 C 5.866537 5.283083 6.667068 13.710863 6.112826 31 C 4.880947 4.781050 5.333737 12.494650 5.373812 32 H 2.099694 2.149602 6.274314 9.437188 1.081367 33 H 3.231972 2.148492 6.090125 12.139958 3.144864 34 H 3.182526 4.908127 1.902355 8.094362 4.277844 35 H 5.081587 6.101699 3.318345 10.928127 6.122462 36 H 6.804463 8.862828 3.348067 7.720368 8.114275 37 H 6.752614 8.984421 4.064770 5.637614 7.959315 38 H 7.925855 10.163910 5.828668 3.486415 8.952673 39 H 6.529178 8.520014 4.881245 3.491907 7.336544 40 H 5.057383 7.087998 2.508650 5.651563 6.104495 41 H 4.100094 4.290302 4.914604 10.616406 4.393593 42 H 7.039220 6.003020 8.269766 14.831896 6.964393 43 H 6.670843 5.986875 7.427306 14.625825 6.902100 44 H 3.257207 3.977298 4.061073 10.898558 4.124785 45 H 2.509435 4.196488 2.737835 9.140750 3.748456 46 H 5.573921 6.819380 2.963682 9.587282 6.547162 47 H 6.605475 7.829791 3.475021 10.541225 7.670734 48 H 6.033838 6.809996 4.161060 11.277627 6.882412 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313953 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406637 2.952257 2.506223 1.501652 2.481448 17 C 7.152575 4.730151 4.783378 3.914721 4.694303 18 C 6.595229 4.327883 4.230247 3.663204 4.348722 19 C 10.230365 8.882769 8.860130 8.893531 9.232956 20 C 7.284080 5.294501 5.230218 4.917838 5.467514 21 C 8.259732 6.318191 6.466222 6.131149 6.767432 22 C 9.124410 7.394789 7.527900 7.325643 7.875343 23 C 9.120640 7.595174 7.562615 7.517964 7.907178 24 C 8.244792 6.768526 6.539470 6.571777 6.834374 25 C 7.283718 5.577563 5.289789 5.211591 5.526850 26 C 3.187775 2.501881 1.520215 2.534914 3.003671 27 C 3.530556 3.554585 2.528351 3.632797 3.691468 28 C 4.168897 4.687580 3.803897 4.786315 4.704178 29 C 4.503633 5.044317 4.345678 5.136569 5.145630 30 C 4.233912 4.364592 3.844057 4.426538 4.674103 31 C 3.585331 3.091979 2.557175 3.118694 3.630328 32 H 3.128483 4.447563 5.156850 6.582602 7.538699 33 H 1.080761 2.852961 3.508405 4.808381 5.814938 34 H 4.295614 2.645909 1.921543 2.493252 3.074587 35 H 4.885638 2.750798 2.170792 1.093454 2.159325 36 H 8.073345 5.684215 5.842370 4.953421 5.699922 37 H 8.504944 6.461478 6.755481 6.299475 7.055878 38 H 9.958048 8.250108 8.488257 8.260482 8.862085 39 H 8.496041 7.238728 6.887862 7.048131 7.168476 40 H 6.745952 5.109811 4.582082 4.582224 4.738105 41 H 3.809773 3.794613 2.720034 3.876126 3.841093 42 H 5.328219 6.089082 5.429933 6.190919 6.118174 43 H 4.911544 5.047598 4.693958 5.099723 5.387774 44 H 2.743723 1.090947 2.192590 2.822929 4.235045 45 H 3.313023 1.091353 2.182444 2.746401 4.181844 46 H 5.960963 4.205223 2.766985 2.164609 1.092196 47 H 6.773831 4.715213 3.508134 2.174146 1.093166 48 H 5.768575 4.234727 2.813639 2.171523 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720225 10.217207 6.712441 27 C 4.871202 7.219547 6.525796 10.442683 7.322253 28 C 6.131967 8.520191 7.885140 11.776864 8.707324 29 C 6.577224 8.976023 8.528788 12.829397 9.503762 30 C 5.863392 8.196855 7.934524 12.654996 9.048684 31 C 4.511670 6.824614 6.573915 11.416462 7.715003 32 H 6.717572 7.858998 6.955286 8.688616 7.011080 33 H 5.681825 7.573853 7.147677 11.153012 7.986337 34 H 2.438424 4.158148 3.134372 7.031793 3.726190 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492740 1.080919 2.214264 6.611139 2.940845 37 H 4.824678 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174063 5.882001 4.631239 2.673055 3.409293 40 H 3.762712 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674096 6.856982 42 H 7.645509 10.047785 9.609155 13.845690 10.576908 43 H 6.507028 8.756777 8.636388 13.551739 9.826344 44 H 3.372585 5.092156 4.961927 9.806319 6.069301 45 H 2.548822 3.861790 3.477728 8.049276 4.410258 46 H 2.756493 4.803653 4.175085 8.525116 5.056947 47 H 2.704897 4.535589 4.423418 9.433448 5.598570 48 H 3.435120 5.728404 5.400112 10.195723 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007545 8.961583 7.862376 6.660560 27 C 8.639134 9.535590 9.288875 8.078751 7.007697 28 C 10.025497 10.920466 10.649302 9.419004 8.374432 29 C 10.786262 11.782325 11.638445 10.462437 9.334676 30 C 10.268268 11.367151 11.386869 10.303468 9.083362 31 C 8.911382 10.036439 10.117922 9.085116 7.830570 32 H 7.761461 8.185210 7.909350 7.165251 6.686220 33 H 8.994895 9.944524 9.993490 9.095126 8.052697 34 H 5.046317 5.933761 5.780071 4.672033 3.486330 35 H 6.797129 8.063772 8.385360 7.525353 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190149 8.970358 8.591799 7.330648 6.363153 42 H 11.865150 12.848927 12.675960 11.480417 10.375951 43 H 10.999976 12.151721 12.254731 11.216860 9.963315 44 H 7.014825 8.169435 8.490476 7.730028 6.501683 45 H 5.329025 6.429454 6.741459 6.042614 4.859315 46 H 6.421426 7.399882 7.262371 6.094701 4.867631 47 H 6.813354 7.961419 8.092908 7.109042 5.797975 48 H 7.821817 8.914312 8.894375 7.769380 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541913 5.454276 6.250299 7.045495 7.114138 33 H 3.003863 3.439708 3.809154 3.825686 3.427328 34 H 3.193490 3.610491 4.997586 5.877848 5.633201 35 H 2.759083 4.045831 5.007389 5.058868 4.098643 36 H 7.272077 8.294959 9.591128 10.017104 9.193427 37 H 8.274167 9.081176 10.453934 11.100058 10.457235 38 H 9.982903 10.554111 11.939678 12.772536 12.313102 39 H 8.090886 8.121506 9.406844 10.543296 10.526773 40 H 5.850891 6.085935 7.431124 8.438511 8.276091 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726537 3.959732 4.887293 4.937926 4.012290 45 H 3.452595 4.467014 5.684712 6.104647 5.407509 46 H 3.330281 3.687996 4.792466 5.498567 5.264552 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413198 0.000000 33 H 2.985621 4.160224 0.000000 34 H 4.430154 4.904178 4.871785 0.000000 35 H 2.818476 7.099685 4.746411 3.496035 0.000000 36 H 7.823063 8.658719 8.503184 5.196764 5.216679 37 H 9.077267 8.223449 9.177924 5.574814 6.812904 38 H 10.968049 8.931160 10.784781 6.955779 8.937269 39 H 9.386365 7.220509 9.367283 4.969296 8.062792 40 H 7.080901 6.347678 7.469344 2.716929 5.603332 41 H 3.370826 5.078884 4.003766 3.170884 4.529639 42 H 3.392104 7.810167 4.588062 6.932724 6.068785 43 H 2.137154 7.923231 3.976911 6.554194 4.568836 44 H 2.783456 5.160957 2.709670 3.634151 2.581673 45 H 4.090478 4.596336 3.803749 2.544765 3.047879 46 H 4.263419 7.280275 6.127763 2.638598 3.063296 47 H 4.439474 8.510905 6.752206 3.891693 2.521595 48 H 3.086876 7.768238 5.615347 3.736392 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301520 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743709 10.009860 7.271406 5.399492 42 H 11.085380 12.184617 13.843447 11.519456 9.460387 43 H 9.704460 11.105266 13.066684 11.492366 9.196630 44 H 5.979335 7.016375 8.971311 8.255876 6.075085 45 H 4.761626 5.419010 7.242099 6.629221 4.570223 46 H 5.819871 6.867584 8.431885 6.314235 3.971991 47 H 5.435434 7.015248 8.902929 7.514356 5.115265 48 H 6.733477 8.114480 9.912032 8.024167 5.638478 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446839 5.933776 4.492475 0.000000 45 H 4.541880 7.159917 6.058758 1.774487 0.000000 46 H 3.526082 6.463854 6.099978 4.760912 4.392314 47 H 4.919926 6.935398 6.024056 4.927442 4.838899 48 H 3.562828 5.198341 4.597864 4.426219 4.740101 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334365 0.0738683 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3692039687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3148270278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000020 0.000000 0.000002 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2389 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2771 366. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000420 -0.000003423 -0.000002311 2 9 -0.000000290 -0.000001537 -0.000000917 3 9 0.000002555 0.000003077 0.000001514 4 8 0.000000670 0.000000654 0.000000682 5 7 -0.000001650 0.000000152 0.000000576 6 7 -0.000002644 0.000002055 0.000002082 7 7 -0.000002461 0.000001801 0.000001750 8 7 0.000000386 -0.000000947 -0.000000888 9 7 -0.000000298 0.000001639 0.000001203 10 6 -0.000002979 0.000002298 0.000002547 11 6 -0.000002948 0.000002195 0.000002283 12 6 -0.000001342 -0.000000578 -0.000000053 13 6 0.000000032 -0.000000083 -0.000000087 14 6 0.000000920 -0.000001221 -0.000001109 15 6 0.000002551 -0.000001095 -0.000001367 16 6 0.000000651 -0.000001605 -0.000001199 17 6 -0.000000529 -0.000002654 -0.000001804 18 6 -0.000000075 -0.000001709 -0.000001285 19 6 -0.000000220 0.000001144 0.000000850 20 6 -0.000000149 -0.000000946 -0.000000626 21 6 -0.000001029 -0.000001404 -0.000000703 22 6 -0.000000948 -0.000000779 -0.000000246 23 6 -0.000000248 0.000000414 0.000000331 24 6 0.000000600 0.000000917 0.000000514 25 6 0.000000686 0.000000242 0.000000017 26 6 0.000000591 0.000000307 0.000000021 27 6 0.000001413 0.000001548 0.000000715 28 6 0.000001761 0.000001964 0.000000960 29 6 0.000001492 0.000001227 0.000000463 30 6 0.000000733 0.000000036 -0.000000155 31 6 0.000000326 -0.000000442 -0.000000261 32 1 -0.000003144 0.000003126 0.000002995 33 1 -0.000002228 0.000001001 0.000001204 34 1 0.000000541 0.000000620 0.000000048 35 1 0.000000468 -0.000001961 -0.000001549 36 1 -0.000000942 -0.000003514 -0.000002193 37 1 -0.000001679 -0.000002278 -0.000001196 38 1 -0.000001690 -0.000001123 -0.000000373 39 1 0.000001216 0.000001835 0.000000981 40 1 0.000001263 0.000000636 0.000000160 41 1 0.000001685 0.000002139 0.000001040 42 1 0.000001777 0.000001590 0.000000655 43 1 0.000000443 -0.000000559 -0.000000506 44 1 -0.000001863 -0.000000974 -0.000000304 45 1 -0.000001825 -0.000000749 -0.000000118 46 1 0.000002936 -0.000000327 -0.000000978 47 1 0.000002988 -0.000001902 -0.000002079 48 1 0.000002915 -0.000000811 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000096 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= 6.82D-12 DEPred=-2.51D-11 R=-2.72D-01 Trust test=-2.72D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.16768399D-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= 2.83018570D-03 Quartic linear search produced a step of -0.57802. Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 0.00000 3.24265 R3 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 -0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 -0.00000 0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 -0.00000 0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 -0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 0.00000 2.49433 R13 2.46281 -0.00000 -0.00000 0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 -0.00000 0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 -0.00000 0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 0.00000 2.04349 R17 2.04234 0.00000 -0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 -0.00000 0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 -0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 -0.00000 0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 -0.00000 0.00000 2.06579 R28 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 -0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 0.00000 2.70165 R33 2.65057 0.00000 -0.00000 0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 -0.00000 0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 -0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 -0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 -0.00000 0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 -0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 -0.00000 0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R50 2.61976 0.00000 -0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 -0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 -0.00000 0.00000 -0.00000 1.56355 A2 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Maximum Force 0.000001 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=-2.480396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974789 6.693970 2 9 0 -2.038127 10.787589 2.824718 3 9 0 2.440938 9.512463 0.035163 4 8 0 1.047965 8.396768 4.481097 5 7 0 1.087951 11.138982 5.108309 6 7 0 2.083366 10.848628 5.971072 7 7 0 2.747618 12.428217 4.491603 8 7 0 -0.526357 7.362088 6.472249 9 7 0 3.815197 4.285626 11.925233 10 6 0 3.051665 11.648960 5.561529 11 6 0 1.503450 12.072345 4.231498 12 6 0 -0.148075 10.400036 5.135557 13 6 0 -0.088708 9.166191 4.191893 14 6 0 -1.387574 8.313195 4.362778 15 6 0 -1.368406 7.090121 3.438879 16 6 0 -1.515885 7.867164 5.790907 17 6 0 -2.201040 7.295006 8.054202 18 6 0 -0.886085 7.039121 7.760470 19 6 0 3.019302 4.756731 11.220321 20 6 0 0.115068 6.461041 8.663560 21 6 0 -0.087285 6.431109 10.051185 22 6 0 0.859976 5.870675 10.893295 23 6 0 2.038730 5.334196 10.354922 24 6 0 2.256675 5.368012 8.970772 25 6 0 1.300303 5.927612 8.137034 26 6 0 0.048403 9.649377 2.757046 27 6 0 1.189586 9.340263 2.017445 28 6 0 1.330592 9.824672 0.724672 29 6 0 0.366467 10.621251 0.122430 30 6 0 -0.777358 10.936649 0.850035 31 6 0 -0.915590 10.450054 2.140771 32 1 0 4.011467 11.675317 6.058962 33 1 0 0.873594 12.455468 3.441218 34 1 0 0.878917 7.970454 5.343519 35 1 0 -2.246654 8.942987 4.115822 36 1 0 -2.738719 7.101015 8.971619 37 1 0 -0.983929 6.867206 10.480747 38 1 0 0.701012 5.852544 11.966628 39 1 0 3.171271 4.953745 8.558872 40 1 0 1.460932 5.950267 7.064516 41 1 0 1.965236 8.729723 2.462905 42 1 0 0.512647 10.983703 -0.889366 43 1 0 -1.563615 11.555349 0.430270 44 1 0 -0.969557 11.061136 4.855775 45 1 0 -0.295171 10.072932 6.166293 46 1 0 -0.483396 6.483234 3.642197 47 1 0 -2.259518 6.476107 3.593537 48 1 0 -1.340550 7.402895 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240705 4.790770 0.000000 5 N 5.404239 3.887239 5.496631 2.813313 0.000000 6 N 5.880677 5.185554 6.094934 3.050196 1.348895 7 N 7.594312 5.326680 5.334374 4.375101 2.190194 8 N 2.554237 5.227235 7.407094 2.741120 4.327962 9 N 9.347171 12.623640 13.060711 8.942830 10.043745 10 C 7.166397 5.842779 5.956369 3.969748 2.078860 11 C 6.565026 4.021491 5.004110 3.712093 1.346330 12 C 4.052362 3.010393 5.788333 2.423203 1.440328 13 C 4.016551 2.880683 4.878260 1.402739 2.473105 14 C 2.852417 2.985209 5.901187 2.439844 3.830028 15 C 3.745344 3.807491 5.653683 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927355 4.236826 17 C 1.715935 6.290642 9.527333 4.953483 5.854221 18 C 2.542637 6.303956 8.767376 4.042035 5.266843 19 C 8.187103 11.508040 12.167960 7.909057 9.045438 20 C 3.981205 7.579402 9.442991 4.702163 5.955623 21 C 4.702655 8.660631 10.779952 6.014856 6.926563 22 C 6.077075 9.883166 11.561189 6.894401 7.827713 23 C 6.762003 10.152056 11.140786 6.697969 7.882035 24 C 6.290518 9.251547 9.851677 5.549011 7.041920 25 C 4.973161 7.936321 8.932666 4.418855 6.031305 26 C 5.250955 2.377754 3.626516 2.353828 2.971199 27 C 6.422948 3.628301 2.350528 2.641935 3.577592 28 C 7.600969 4.084810 1.343788 4.028588 4.582855 29 C 7.841917 3.621063 2.353818 4.940723 5.064343 30 C 6.917149 2.347579 3.612445 4.792433 4.653301 31 C 5.584534 1.357130 4.071725 3.680850 3.646242 32 H 7.950028 6.917079 6.590194 4.692641 3.120632 33 H 6.755094 3.411745 4.766452 4.193423 2.135012 34 H 4.103582 4.773861 5.744244 0.976776 3.184116 35 H 2.854103 2.261192 6.240962 3.359508 4.114245 36 H 2.453039 7.201809 10.606799 6.015209 6.773016 37 H 4.428905 8.665767 11.306517 6.516437 7.169648 38 H 6.780368 10.743932 12.600882 7.913699 8.667912 39 H 7.116239 9.698045 9.693756 5.743786 7.382667 40 H 4.909277 7.322498 7.941125 3.581894 5.557754 41 H 6.564036 4.515821 2.594784 2.241728 3.684063 42 H 8.880977 4.509914 2.595691 5.985037 6.027204 43 H 7.355700 2.558905 4.512865 5.762481 5.393349 44 H 4.124478 2.311247 6.104766 3.362980 2.074409 45 H 3.460577 3.835982 6.737298 2.730096 2.041769 46 H 4.225124 4.648971 5.544245 2.590451 5.127827 47 H 3.521543 4.385086 6.631424 3.926340 5.936538 48 H 4.645031 3.482839 4.929887 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383810 6.348822 0.000000 9 N 9.029078 11.077019 7.618972 0.000000 10 C 1.321310 1.358097 5.657643 9.762089 0.000000 11 C 2.204519 1.319944 5.597107 11.187972 2.084516 12 C 2.424593 3.593499 3.340504 9.959579 3.461156 13 C 3.273221 4.333057 2.940467 9.943084 4.231074 14 C 4.589385 5.835222 2.469042 10.024014 5.680773 15 C 5.696763 6.822401 3.159802 10.332141 6.695199 16 C 4.677199 6.377214 1.303263 8.881318 5.934400 17 C 5.943382 7.970645 2.304699 7.761209 7.263694 18 C 5.150915 7.275414 1.375945 6.857772 6.449173 19 C 8.095789 10.207897 6.473313 1.162879 8.917724 20 C 5.511316 7.742270 2.454619 5.390909 6.720171 21 C 6.393240 8.655110 3.724015 4.831616 7.565447 22 C 7.106685 9.356613 4.867431 3.508647 8.162096 23 C 7.044791 9.230719 5.076137 2.592529 7.992428 24 C 6.250230 8.375588 4.238423 3.511323 7.190636 25 C 5.433320 7.592216 2.857607 4.834383 6.514162 26 C 3.988639 4.244574 4.400542 11.270058 4.569797 27 C 4.324948 4.252574 5.167486 11.428361 4.621467 28 C 5.398136 4.793348 6.522823 12.739970 5.448422 29 C 6.099677 5.293834 7.193016 13.832571 6.152258 30 C 5.866559 5.283110 6.667066 13.710859 6.112854 31 C 4.880964 4.781070 5.333736 12.494647 5.373832 32 H 2.099694 2.149602 6.274281 9.437117 1.081367 33 H 3.231972 2.148492 6.090117 12.139928 3.144864 34 H 3.182516 4.908102 1.902350 8.094359 4.277823 35 H 5.081583 6.101704 3.318344 10.928126 6.122462 36 H 6.804439 8.862817 3.348067 7.720367 8.114251 37 H 6.752568 8.984383 4.064768 5.637615 7.959265 38 H 7.925809 10.163861 5.828667 3.486415 8.952614 39 H 6.529157 8.519970 4.881246 3.491906 7.336503 40 H 5.057369 7.087968 2.508652 5.651563 6.104466 41 H 4.100116 4.290291 4.914601 10.616402 4.393603 42 H 7.039248 6.003045 8.269764 14.831891 6.964426 43 H 6.670863 5.986907 7.427305 14.625822 6.902130 44 H 3.257205 3.977301 4.061080 10.898561 4.124785 45 H 2.509432 4.196489 2.737833 9.140755 3.748455 46 H 5.573921 6.819367 2.963685 9.587287 6.547154 47 H 6.605471 7.829786 3.475024 10.541229 7.670728 48 H 6.033845 6.809997 4.161062 11.277631 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547243 1.563285 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506223 1.501652 2.481448 17 C 7.152572 4.730154 4.783379 3.914721 4.694301 18 C 6.595216 4.327883 4.230246 3.663204 4.348722 19 C 10.230331 8.882765 8.860128 8.893531 9.232960 20 C 7.284059 5.294500 5.230217 4.917838 5.467516 21 C 8.259706 6.318186 6.466218 6.131148 6.767434 22 C 9.124380 7.394783 7.527896 7.325643 7.875345 23 C 9.120609 7.595171 7.562612 7.517964 7.907181 24 C 8.244765 6.768527 6.539470 6.571778 6.834378 25 C 7.283696 5.577565 5.289790 5.211593 5.526853 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632796 3.691468 28 C 4.168902 4.687580 3.803897 4.786315 4.704177 29 C 4.503648 5.044317 4.345678 5.136569 5.145629 30 C 4.233932 4.364590 3.844057 4.426538 4.674102 31 C 3.585348 3.091977 2.557174 3.118694 3.630327 32 H 3.128483 4.447563 5.156849 6.582595 7.538693 33 H 1.080761 2.852962 3.508401 4.808386 5.814939 34 H 4.295596 2.645908 1.921543 2.493252 3.074589 35 H 4.885647 2.750797 2.170792 1.093454 2.159325 36 H 8.073343 5.684219 5.842370 4.953421 5.699920 37 H 8.504919 6.461470 6.755475 6.299473 7.055879 38 H 9.958015 8.250101 8.488252 8.260480 8.862088 39 H 8.496014 7.238731 6.887864 7.048133 7.168480 40 H 6.745935 5.109817 4.582086 4.582227 4.738108 41 H 3.809762 3.794615 2.720035 3.876126 3.841093 42 H 5.328234 6.089082 5.429933 6.190918 6.118173 43 H 4.911569 5.047596 4.693958 5.099723 5.387773 44 H 2.743725 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217204 6.712439 27 C 4.871201 7.219546 6.525795 10.442679 7.322250 28 C 6.131966 8.520190 7.885138 11.776860 8.707322 29 C 6.577224 8.976024 8.528787 12.829393 9.503760 30 C 5.863392 8.196856 7.934523 12.654993 9.048683 31 C 4.511670 6.824615 6.573915 11.416459 7.715002 32 H 6.717552 7.858967 6.955247 8.688547 7.011029 33 H 5.681829 7.573860 7.147672 11.152984 7.986324 34 H 2.438422 4.158145 3.134369 7.031790 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892628 7.118910 6.249189 9.674092 6.856979 42 H 7.645508 10.047785 9.609154 13.845686 10.576906 43 H 6.507028 8.756778 8.636388 13.551736 9.826343 44 H 3.372596 5.092173 4.961938 9.806323 6.069309 45 H 2.548817 3.861788 3.477727 8.049280 4.410260 46 H 2.756493 4.803651 4.175086 8.525121 5.056950 47 H 2.704896 4.535586 4.423418 9.433453 5.598573 48 H 3.435119 5.728402 5.400113 10.195727 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961580 7.862375 6.660560 27 C 8.639129 9.535585 9.288872 8.078750 7.007696 28 C 10.025492 10.920461 10.649298 9.419003 8.374431 29 C 10.786258 11.782320 11.638441 10.462436 9.334676 30 C 10.268264 11.367147 11.386866 10.303467 9.083363 31 C 8.911378 10.036435 10.117919 9.085116 7.830570 32 H 7.761400 8.185141 7.909284 7.165195 6.686172 33 H 8.994879 9.944502 9.993466 9.095103 8.052680 34 H 5.046311 5.933755 5.780068 4.672032 3.486330 35 H 6.797127 8.063770 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190145 8.970353 8.591795 7.330646 6.363152 42 H 11.865146 12.848922 12.675957 11.480415 10.375950 43 H 10.999973 12.151716 12.254728 11.216859 9.963316 44 H 7.014830 8.169439 8.490480 7.730035 6.501692 45 H 5.329022 6.429453 6.741463 6.042622 4.859324 46 H 6.421430 7.399886 7.262375 6.094705 4.867634 47 H 6.813357 7.961423 8.092912 7.109046 5.797977 48 H 7.821818 8.914315 8.894379 7.769384 6.492918 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454296 6.250330 7.045530 7.114169 33 H 3.003861 3.439692 3.809141 3.825687 3.427343 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272078 8.294959 9.591128 10.017105 9.193429 37 H 8.274161 9.081170 10.453928 11.100052 10.457229 38 H 9.982898 10.554105 11.939671 12.772530 12.313096 39 H 8.090887 8.121507 9.406844 10.543297 10.526774 40 H 5.850893 6.085936 7.431126 8.438513 8.276093 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887284 4.937916 4.012280 45 H 3.452595 4.467017 5.684714 6.104646 5.407505 46 H 3.330279 3.687994 4.792464 5.498564 5.264550 47 H 4.011964 4.752239 5.686138 6.010541 5.442429 48 H 2.666319 3.208604 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413219 0.000000 33 H 2.985636 4.160225 0.000000 34 H 4.430154 4.904156 4.871768 0.000000 35 H 2.818476 7.099683 4.746425 3.496034 0.000000 36 H 7.823065 8.658685 8.503194 5.196761 5.216680 37 H 9.077261 8.223387 9.177910 5.574806 6.812900 38 H 10.968043 8.931087 10.784758 6.955773 8.937266 39 H 9.386366 7.220458 9.367259 4.969297 8.062794 40 H 7.080904 6.347643 7.469330 2.716934 5.603335 41 H 3.370826 5.078898 4.003742 3.170886 4.529640 42 H 3.392104 7.810207 4.588064 6.932725 6.068786 43 H 2.137154 7.923264 3.976935 6.554193 4.568837 44 H 2.783448 5.160957 2.709674 3.634153 2.581678 45 H 4.090473 4.596334 3.803751 2.544770 3.047867 46 H 4.263417 7.280266 6.127755 2.638601 3.063296 47 H 4.439474 8.510897 6.752210 3.891694 2.521596 48 H 3.086875 7.768241 5.615350 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743703 10.009854 7.271406 5.399493 42 H 11.085381 12.184611 13.843441 11.519456 9.460389 43 H 9.704463 11.105260 13.066678 11.492367 9.196633 44 H 5.979353 7.016379 8.971314 8.255884 6.075097 45 H 4.761625 5.419001 7.242095 6.629232 4.570237 46 H 5.819869 6.867586 8.431889 6.314240 3.971994 47 H 5.435430 7.015251 8.902933 7.514360 5.115266 48 H 6.733476 8.114481 9.912034 8.024172 5.638481 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933765 4.492465 0.000000 45 H 4.541886 7.159916 6.058752 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760915 4.392314 47 H 4.919926 6.935398 6.024055 4.927447 4.838893 48 H 3.562829 5.198340 4.597862 4.426219 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695975950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152206660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-2700.chk" B after Tr= -0.000006 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000013 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3037 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2191 1108. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000252 -0.000003248 -0.000002155 2 9 -0.000000325 -0.000001542 -0.000001003 3 9 0.000002489 0.000003101 0.000001556 4 8 0.000000744 0.000000857 0.000000399 5 7 -0.000002153 0.000000585 0.000001199 6 7 -0.000002416 0.000001479 0.000001534 7 7 -0.000002704 0.000002312 0.000002522 8 7 0.000000520 -0.000001038 -0.000000831 9 7 -0.000000328 0.000001684 0.000001173 10 6 -0.000002891 0.000002498 0.000002285 11 6 -0.000002368 0.000001339 0.000001535 12 6 -0.000001394 -0.000000296 0.000000107 13 6 0.000000226 -0.000000142 -0.000000063 14 6 0.000000880 -0.000001306 -0.000001162 15 6 0.000002520 -0.000001057 -0.000001380 16 6 0.000000297 -0.000001707 -0.000001288 17 6 -0.000000620 -0.000002798 -0.000001878 18 6 -0.000000191 -0.000001573 -0.000001121 19 6 -0.000000246 0.000001103 0.000000836 20 6 -0.000000170 -0.000000912 -0.000000573 21 6 -0.000001019 -0.000001407 -0.000000629 22 6 -0.000000935 -0.000000788 -0.000000312 23 6 -0.000000221 0.000000417 0.000000348 24 6 0.000000623 0.000000896 0.000000637 25 6 0.000000726 0.000000225 -0.000000023 26 6 0.000000716 0.000000337 0.000000078 27 6 0.000001513 0.000001514 0.000000657 28 6 0.000001831 0.000001931 0.000000917 29 6 0.000001489 0.000001221 0.000000480 30 6 0.000000748 0.000000049 -0.000000191 31 6 0.000000181 -0.000000296 -0.000000301 32 1 -0.000003214 0.000003135 0.000002998 33 1 -0.000002306 0.000000962 0.000001135 34 1 0.000000540 0.000000501 0.000000233 35 1 0.000000458 -0.000001975 -0.000001535 36 1 -0.000000913 -0.000003517 -0.000002252 37 1 -0.000001664 -0.000002281 -0.000001208 38 1 -0.000001695 -0.000001112 -0.000000383 39 1 0.000001216 0.000001828 0.000000959 40 1 0.000001273 0.000000641 0.000000095 41 1 0.000001683 0.000002127 0.000001077 42 1 0.000001777 0.000001583 0.000000660 43 1 0.000000438 -0.000000563 -0.000000506 44 1 -0.000001935 -0.000001025 -0.000000259 45 1 -0.000001815 -0.000000726 -0.000000021 46 1 0.000002978 -0.000000331 -0.000000959 47 1 0.000002993 -0.000001889 -0.000002079 48 1 0.000002919 -0.000000797 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001490 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 0.000000034 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= -7.28D-12 DEPred=-2.48D-11 R= 2.93D-01 Trust test= 2.93D-01 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.48049860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 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2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 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0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-3.454369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974802 6.693975 2 9 0 -2.038129 10.787584 2.824713 3 9 0 2.440947 9.512467 0.035169 4 8 0 1.047967 8.396772 4.481100 5 7 0 1.087944 11.138988 5.108309 6 7 0 2.083360 10.848638 5.971072 7 7 0 2.747605 12.428230 4.491602 8 7 0 -0.526357 7.362084 6.472248 9 7 0 3.815193 4.285609 11.925226 10 6 0 3.051655 11.648975 5.561529 11 6 0 1.503439 12.072352 4.231497 12 6 0 -0.148079 10.400037 5.135558 13 6 0 -0.088707 9.166192 4.191894 14 6 0 -1.387573 8.313192 4.362778 15 6 0 -1.368399 7.090117 3.438880 16 6 0 -1.515884 7.867164 5.790907 17 6 0 -2.201036 7.295019 8.054206 18 6 0 -0.886083 7.039123 7.760471 19 6 0 3.019299 4.756718 11.220317 20 6 0 0.115069 6.461040 8.663560 21 6 0 -0.087275 6.431123 10.051187 22 6 0 0.859984 5.870685 10.893295 23 6 0 2.038729 5.334187 10.354919 24 6 0 2.256665 5.367988 8.970767 25 6 0 1.300294 5.927592 8.137030 26 6 0 0.048404 9.649376 2.757047 27 6 0 1.189590 9.340265 2.017449 28 6 0 1.330598 9.824674 0.724676 29 6 0 0.366472 10.621250 0.122431 30 6 0 -0.777356 10.936645 0.850033 31 6 0 -0.915589 10.450050 2.140769 32 1 0 4.011458 11.675336 6.058961 33 1 0 0.873581 12.455472 3.441217 34 1 0 0.878916 7.970454 5.343520 35 1 0 -2.246653 8.942982 4.115819 36 1 0 -2.738713 7.101034 8.971626 37 1 0 -0.983911 6.867235 10.480750 38 1 0 0.701028 5.852565 11.966629 39 1 0 3.171253 4.953705 8.558864 40 1 0 1.460916 5.950236 7.064511 41 1 0 1.965241 8.729728 2.462911 42 1 0 0.512653 10.983701 -0.889365 43 1 0 -1.563614 11.555343 0.430265 44 1 0 -0.969564 11.061134 4.855776 45 1 0 -0.295172 10.072932 6.166294 46 1 0 -0.483388 6.483233 3.642202 47 1 0 -2.259510 6.476101 3.593538 48 1 0 -1.340541 7.402889 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629168 4.240706 4.790770 0.000000 5 N 5.404227 3.887238 5.496629 2.813314 0.000000 6 N 5.880667 5.185554 6.094929 3.050197 1.348895 7 N 7.594301 5.326677 5.334371 4.375104 2.190194 8 N 2.554237 5.227238 7.407093 2.741121 4.327968 9 N 9.347171 12.623644 13.060707 8.942830 10.043757 10 C 7.166387 5.842778 5.956365 3.969750 2.078860 11 C 6.565013 4.021489 5.004109 3.712095 1.346330 12 C 4.052350 3.010396 5.788333 2.423202 1.440328 13 C 4.016546 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901188 2.439844 3.830028 15 C 3.745352 3.807493 5.653684 2.938094 5.021351 16 C 1.737269 4.195223 7.175796 2.927355 4.236826 17 C 1.715935 6.290640 9.527331 4.953480 5.854212 18 C 2.542637 6.303957 8.767374 4.042033 5.266843 19 C 8.187102 11.508044 12.167956 7.909057 9.045449 20 C 3.981205 7.579405 9.442989 4.702162 5.955627 21 C 4.702656 8.660629 10.779944 6.014849 6.926556 22 C 6.077075 9.883166 11.561182 6.894396 7.827711 23 C 6.762002 10.152059 11.140783 6.697969 7.882045 24 C 6.290517 9.251554 9.851679 5.549017 7.041941 25 C 4.973160 7.936328 8.932668 4.418862 6.031326 26 C 5.250952 2.377754 3.626516 2.353828 2.971198 27 C 6.422946 3.628302 2.350528 2.641934 3.577590 28 C 7.600968 4.084810 1.343788 4.028587 4.582853 29 C 7.841916 3.621063 2.353818 4.940722 5.064341 30 C 6.917146 2.347579 3.612445 4.792432 4.653300 31 C 5.584531 1.357130 4.071725 3.680850 3.646241 32 H 7.950019 6.917078 6.590188 4.692644 3.120632 33 H 6.755081 3.411742 4.766453 4.193425 2.135012 34 H 4.103579 4.773862 5.744243 0.976776 3.184121 35 H 2.854103 2.261193 6.240962 3.359508 4.114245 36 H 2.453039 7.201806 10.606797 6.015206 6.773005 37 H 4.428905 8.665761 11.306505 6.516426 7.169629 38 H 6.780368 10.743930 12.600871 7.913691 8.667902 39 H 7.116238 9.698055 9.693762 5.743797 7.382698 40 H 4.909276 7.322508 7.941133 3.581909 5.557786 41 H 6.564034 4.515821 2.594784 2.241727 3.684062 42 H 8.880976 4.509914 2.595691 5.985037 6.027202 43 H 7.355698 2.558905 4.512865 5.762481 5.393348 44 H 4.124462 2.311250 6.104769 3.362980 2.074409 45 H 3.460565 3.835986 6.737296 2.730094 2.041768 46 H 4.225131 4.648972 5.544247 2.590450 5.127827 47 H 3.521556 4.385087 6.631425 3.926340 5.936539 48 H 4.645038 3.482840 4.929889 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348829 0.000000 9 N 9.029095 11.077039 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762110 0.000000 11 C 2.204519 1.319944 5.597113 11.187987 2.084516 12 C 2.424593 3.593499 3.340508 9.959586 3.461156 13 C 3.273221 4.333058 2.940469 9.943086 4.231074 14 C 4.589387 5.835223 2.469041 10.024013 5.680774 15 C 5.696764 6.822402 3.159797 10.332132 6.695200 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943375 7.970637 2.304699 7.761208 7.263687 18 C 5.150917 7.275415 1.375945 6.857771 6.449176 19 C 8.095804 10.207915 6.473312 1.162879 8.917743 20 C 5.511323 7.742276 2.454619 5.390908 6.720180 21 C 6.393234 8.655104 3.724014 4.831616 7.565441 22 C 7.106683 9.356612 4.867430 3.508647 8.162095 23 C 7.044806 9.230734 5.076137 2.592529 7.992444 24 C 6.250259 8.375617 4.238423 3.511322 7.190669 25 C 5.433347 7.592243 2.857608 4.834383 6.514192 26 C 3.988638 4.244573 4.400543 11.270059 4.569796 27 C 4.324945 4.252573 5.167486 11.428359 4.621464 28 C 5.398132 4.793345 6.522823 12.739968 5.448418 29 C 6.099673 5.293830 7.193016 13.832571 6.152253 30 C 5.866556 5.283106 6.667067 13.710861 6.112850 31 C 4.880962 4.781068 5.333737 12.494649 5.373830 32 H 2.099694 2.149601 6.274290 9.437142 1.081367 33 H 3.231973 2.148492 6.090121 12.139941 3.144864 34 H 3.182523 4.908109 1.902350 8.094360 4.277831 35 H 5.081585 6.101704 3.318345 10.928127 6.122463 36 H 6.804429 8.862805 3.348067 7.720367 8.114240 37 H 6.752549 8.984363 4.064766 5.637615 7.959245 38 H 7.925799 10.163852 5.828666 3.486415 8.952605 39 H 6.529197 8.520013 4.881247 3.491906 7.336549 40 H 5.057409 7.088007 2.508653 5.651563 6.104509 41 H 4.100113 4.290291 4.914600 10.616399 4.393601 42 H 7.039244 6.003040 8.269764 14.831890 6.964421 43 H 6.670861 5.986903 7.427306 14.625824 6.902126 44 H 3.257205 3.977301 4.061082 10.898567 4.124785 45 H 2.509432 4.196489 2.737837 9.140761 3.748454 46 H 5.573921 6.819369 2.963678 9.587275 6.547155 47 H 6.605473 7.829787 3.475019 10.541219 7.670729 48 H 6.033845 6.809997 4.161058 11.277622 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152563 4.730145 4.783375 3.914721 4.694305 18 C 6.595216 4.327881 4.230245 3.663204 4.348721 19 C 10.230344 8.882771 8.860129 8.893530 9.232952 20 C 7.284064 5.294501 5.230217 4.917837 5.467512 21 C 8.259699 6.318179 6.466213 6.131146 6.767433 22 C 9.124378 7.394779 7.527892 7.325641 7.875342 23 C 9.120620 7.595176 7.562613 7.517963 7.907174 24 C 8.244788 6.768541 6.539476 6.571778 6.834368 25 C 7.283717 5.577578 5.289797 5.211593 5.526843 26 C 3.187780 2.501882 1.520215 2.534914 3.003671 27 C 3.530554 3.554585 2.528351 3.632797 3.691469 28 C 4.168901 4.687580 3.803897 4.786315 4.704178 29 C 4.503645 5.044318 4.345678 5.136569 5.145631 30 C 4.233930 4.364592 3.844057 4.426539 4.674103 31 C 3.585346 3.091979 2.557175 3.118694 3.630328 32 H 3.128483 4.447562 5.156850 6.582596 7.538695 33 H 1.080761 2.852962 3.508401 4.808385 5.814939 34 H 4.295602 2.645910 1.921543 2.493250 3.074585 35 H 4.885646 2.750798 2.170792 1.093454 2.159325 36 H 8.073332 5.684208 5.842366 4.953422 5.699925 37 H 8.504900 6.461454 6.755465 6.299470 7.055879 38 H 9.958006 8.250092 8.488245 8.260478 8.862086 39 H 8.496049 7.238751 6.887874 7.048133 7.168467 40 H 6.745968 5.109838 4.582099 4.582228 4.738095 41 H 3.809763 3.794614 2.720034 3.876126 3.841093 42 H 5.328231 6.089082 5.429933 6.190919 6.118175 43 H 4.911566 5.047598 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746396 4.181840 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508134 2.174146 1.093167 48 H 5.768579 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228034 0.000000 21 C 4.717321 3.033518 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451633 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217948 5.720222 10.217204 6.712439 27 C 4.871201 7.219544 6.525793 10.442677 7.322248 28 C 6.131966 8.520189 7.885137 11.776857 8.707320 29 C 6.577224 8.976022 8.528786 12.829392 9.503759 30 C 5.863393 8.196854 7.934523 12.654994 9.048683 31 C 4.511670 6.824613 6.573914 11.416461 7.715002 32 H 6.717554 7.858960 6.955251 8.688570 7.011039 33 H 5.681827 7.573851 7.147671 11.152996 7.986327 34 H 2.438420 4.158141 3.134367 7.031791 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748183 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892628 7.118907 6.249187 9.674089 6.856977 42 H 7.645509 10.047784 9.609153 13.845685 10.576905 43 H 6.507028 8.756777 8.636388 13.551738 9.826344 44 H 3.372592 5.092161 4.961934 9.806328 6.069309 45 H 2.548816 3.861778 3.477725 8.049286 4.410261 46 H 2.756493 4.803655 4.175083 8.525110 5.056944 47 H 2.704897 4.535593 4.423418 9.433443 5.598568 48 H 3.435120 5.728406 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973710 9.007537 8.961580 7.862380 6.660565 27 C 8.639122 9.535579 9.288870 8.078754 7.007700 28 C 10.025486 10.920455 10.649296 9.419006 8.374435 29 C 10.786253 11.782315 11.638440 10.462440 9.334680 30 C 10.268260 11.367144 11.386867 10.303472 9.083368 31 C 8.911374 10.036432 10.117921 9.085121 7.830576 32 H 7.761395 8.185142 7.909304 7.165232 6.686205 33 H 8.994872 9.944500 9.993475 9.095124 8.052699 34 H 5.046305 5.933751 5.780068 4.672038 3.486337 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261126 5.278181 5.287462 4.288018 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190137 8.970345 8.591792 7.330649 6.363156 42 H 11.865140 12.848917 12.675955 11.480419 10.375954 43 H 10.999970 12.151714 12.254730 11.216865 9.963321 44 H 7.014822 8.169434 8.490484 7.730046 6.501702 45 H 5.329014 6.429449 6.741467 6.042635 4.859337 46 H 6.421426 7.399880 7.262366 6.094692 4.867622 47 H 6.813358 7.961421 8.092904 7.109032 5.797964 48 H 7.821816 8.914311 8.894371 7.769374 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396482 2.382984 2.727961 2.397223 1.386320 32 H 5.541926 5.454293 6.250325 7.045524 7.114165 33 H 3.003860 3.439693 3.809142 3.825686 3.427341 34 H 3.193490 3.610491 4.997586 5.877847 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272074 8.294956 9.591126 10.017103 9.193427 37 H 8.274152 9.081159 10.453917 11.100042 10.457221 38 H 9.982891 10.554096 11.939662 12.772522 12.313091 39 H 8.090896 8.121515 9.406851 10.543304 10.526783 40 H 5.850904 6.085947 7.431135 8.438522 8.276102 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887286 4.937919 4.012283 45 H 3.452595 4.467016 5.684714 6.104646 5.407507 46 H 3.330281 3.687995 4.792466 5.498566 5.264551 47 H 4.011965 4.752240 5.686140 6.010543 5.442431 48 H 2.666320 3.208605 3.972331 4.292074 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985634 4.160225 0.000000 34 H 4.430154 4.904164 4.871773 0.000000 35 H 2.818476 7.099684 4.746423 3.496033 0.000000 36 H 7.823062 8.658675 8.503182 5.196757 5.216681 37 H 9.077253 8.223367 9.177892 5.574796 6.812899 38 H 10.968038 8.931078 10.784749 6.955766 8.937266 39 H 9.386375 7.220511 9.367289 4.969307 8.062796 40 H 7.080914 6.347690 7.469358 2.716949 5.603336 41 H 3.370826 5.078896 4.003744 3.170884 4.529640 42 H 3.392104 7.810201 4.588063 6.932724 6.068787 43 H 2.137154 7.923259 3.976931 6.554193 4.568837 44 H 2.783451 5.160957 2.709675 3.634154 2.581678 45 H 4.090475 4.596333 3.803751 2.544771 3.047870 46 H 4.263419 7.280268 6.127757 2.638595 3.063296 47 H 4.439475 8.510898 6.752210 3.891689 2.521596 48 H 3.086876 7.768241 5.615349 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728693 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753767 4.299855 4.961626 2.480205 0.000000 41 H 8.194095 8.743690 10.009843 7.271414 5.399504 42 H 11.085379 12.184602 13.843433 11.519463 9.460397 43 H 9.704461 11.105253 13.066674 11.492375 9.196641 44 H 5.979339 7.016362 8.971304 8.255901 6.075114 45 H 4.761613 5.418984 7.242086 6.629251 4.570258 46 H 5.819874 6.867585 8.431885 6.314224 3.971977 47 H 5.435440 7.015257 8.902934 7.514342 5.115247 48 H 6.733481 8.114481 9.912031 8.024160 5.638470 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933768 4.492469 0.000000 45 H 4.541884 7.159917 6.058755 1.774487 0.000000 46 H 3.526082 6.463854 6.099977 4.760915 4.392313 47 H 4.919926 6.935400 6.024057 4.927447 4.838893 48 H 3.562829 5.198342 4.597864 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695495162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151725813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2063 961. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3085 751. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000343 -0.000003212 -0.000002280 2 9 -0.000000337 -0.000001547 -0.000000907 3 9 0.000002568 0.000003071 0.000001497 4 8 0.000000690 0.000000754 0.000000558 5 7 -0.000001962 0.000000985 0.000000892 6 7 -0.000002389 0.000001431 0.000001709 7 7 -0.000003079 0.000002477 0.000002209 8 7 0.000000174 -0.000000920 -0.000000811 9 7 -0.000000180 0.000001602 0.000001306 10 6 -0.000002806 0.000002186 0.000002558 11 6 -0.000002524 0.000001275 0.000001464 12 6 -0.000001535 -0.000000409 0.000000144 13 6 0.000000153 -0.000000085 -0.000000246 14 6 0.000000871 -0.000001204 -0.000001100 15 6 0.000002570 -0.000001075 -0.000001401 16 6 0.000000588 -0.000001754 -0.000001296 17 6 -0.000000396 -0.000002885 -0.000001868 18 6 0.000000025 -0.000001648 -0.000001029 19 6 -0.000000259 0.000001099 0.000000831 20 6 -0.000000151 -0.000000910 -0.000000670 21 6 -0.000001013 -0.000001400 -0.000000872 22 6 -0.000001152 -0.000000699 -0.000000198 23 6 -0.000000200 0.000000417 0.000000340 24 6 0.000000591 0.000000965 0.000000318 25 6 0.000000528 0.000000317 0.000000073 26 6 0.000000621 0.000000415 0.000000025 27 6 0.000001303 0.000001574 0.000000799 28 6 0.000001758 0.000001962 0.000000952 29 6 0.000001452 0.000001235 0.000000480 30 6 0.000000720 0.000000034 -0.000000102 31 6 0.000000554 -0.000000493 -0.000000329 32 1 -0.000003117 0.000003150 0.000003028 33 1 -0.000002135 0.000000886 0.000001335 34 1 0.000000640 0.000000525 0.000000188 35 1 0.000000473 -0.000002013 -0.000001513 36 1 -0.000000966 -0.000003533 -0.000002204 37 1 -0.000001668 -0.000002323 -0.000001174 38 1 -0.000001691 -0.000001145 -0.000000342 39 1 0.000001261 0.000001833 0.000000982 40 1 0.000001300 0.000000638 0.000000194 41 1 0.000001682 0.000002133 0.000001029 42 1 0.000001780 0.000001584 0.000000651 43 1 0.000000450 -0.000000560 -0.000000515 44 1 -0.000001848 -0.000001035 -0.000000260 45 1 -0.000001823 -0.000000689 -0.000000104 46 1 0.000002915 -0.000000306 -0.000000982 47 1 0.000002991 -0.000001890 -0.000002083 48 1 0.000002914 -0.000000815 -0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000054 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= 4.55D-12 DEPred=-3.45D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 3.37D-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 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.58320160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 -0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 -0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 -0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24104 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 -0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00000 0.00000 -3.04850 D13 0.09834 0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 0.00000 0.00000 -1.57562 D15 2.56755 0.00000 0.00000 0.00000 0.00000 2.56755 D16 0.51698 0.00000 0.00000 0.00000 0.00000 0.51698 D17 1.45052 -0.00000 0.00000 0.00000 0.00000 1.45052 D18 -0.68949 0.00000 0.00000 0.00000 0.00000 -0.68949 D19 -2.74007 0.00000 0.00000 0.00000 0.00000 -2.74006 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D25 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 -3.13913 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0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.556593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996086 7.974791 6.693971 2 9 0 -2.038125 10.787588 2.824720 3 9 0 2.440938 9.512463 0.035162 4 8 0 1.047966 8.396767 4.481098 5 7 0 1.087951 11.138983 5.108307 6 7 0 2.083368 10.848630 5.971069 7 7 0 2.747616 12.428221 4.491599 8 7 0 -0.526357 7.362088 6.472250 9 7 0 3.815195 4.285624 11.925234 10 6 0 3.051665 11.648964 5.561525 11 6 0 1.503448 12.072347 4.231496 12 6 0 -0.148074 10.400035 5.135557 13 6 0 -0.088706 9.166190 4.191894 14 6 0 -1.387574 8.313195 4.362779 15 6 0 -1.368406 7.090121 3.438880 16 6 0 -1.515884 7.867165 5.790907 17 6 0 -2.201040 7.295007 8.054202 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019301 4.756729 11.220322 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087286 6.431107 10.051186 22 6 0 0.859974 5.870672 10.893296 23 6 0 2.038729 5.334195 10.354923 24 6 0 2.256675 5.368013 8.970773 25 6 0 1.300304 5.927613 8.137035 26 6 0 0.048404 9.649376 2.757046 27 6 0 1.189587 9.340262 2.017445 28 6 0 1.330592 9.824672 0.724672 29 6 0 0.366467 10.621252 0.122431 30 6 0 -0.777358 10.936649 0.850037 31 6 0 -0.915589 10.450053 2.140772 32 1 0 4.011469 11.675321 6.058956 33 1 0 0.873590 12.455469 3.441217 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246653 8.942988 4.115822 36 1 0 -2.738719 7.101016 8.971619 37 1 0 -0.983931 6.867201 10.480747 38 1 0 0.701009 5.852539 11.966629 39 1 0 3.171271 4.953746 8.558873 40 1 0 1.460933 5.950270 7.064517 41 1 0 1.965237 8.729723 2.462904 42 1 0 0.512646 10.983704 -0.889365 43 1 0 -1.563615 11.555350 0.430272 44 1 0 -0.969557 11.061135 4.855775 45 1 0 -0.295168 10.072932 6.166293 46 1 0 -0.483396 6.483234 3.642198 47 1 0 -2.259518 6.476107 3.593538 48 1 0 -1.340550 7.402894 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240704 4.790772 0.000000 5 N 5.404239 3.887235 5.496630 2.813315 0.000000 6 N 5.880679 5.185551 6.094932 3.050197 1.348895 7 N 7.594313 5.326676 5.334372 4.375105 2.190194 8 N 2.554237 5.227233 7.407095 2.741120 4.327964 9 N 9.347171 12.623638 13.060713 8.942830 10.043748 10 C 7.166399 5.842776 5.956367 3.969750 2.078860 11 C 6.565025 4.021488 5.004109 3.712096 1.346330 12 C 4.052362 3.010391 5.788333 2.423203 1.440328 13 C 4.016550 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439844 3.830028 15 C 3.745344 3.807490 5.653683 2.938094 5.021351 16 C 1.737269 4.195220 7.175796 2.927355 4.236827 17 C 1.715935 6.290639 9.527333 4.953483 5.854222 18 C 2.542637 6.303954 8.767377 4.042034 5.266846 19 C 8.187103 11.508038 12.167963 7.909057 9.045441 20 C 3.981206 7.579400 9.442993 4.702162 5.955626 21 C 4.702655 8.660629 10.779954 6.014856 6.926567 22 C 6.077075 9.883165 11.561192 6.894402 7.827718 23 C 6.762003 10.152054 11.140788 6.697969 7.882038 24 C 6.290518 9.251544 9.851678 5.549010 7.041922 25 C 4.973161 7.936318 8.932667 4.418854 6.031307 26 C 5.250955 2.377753 3.626516 2.353828 2.971198 27 C 6.422947 3.628301 2.350528 2.641936 3.577591 28 C 7.600969 4.084809 1.343788 4.028589 4.582853 29 C 7.841916 3.621063 2.353818 4.940724 5.064341 30 C 6.917147 2.347579 3.612445 4.792433 4.653298 31 C 5.584533 1.357130 4.071725 3.680850 3.646239 32 H 7.950031 6.917075 6.590191 4.692643 3.120632 33 H 6.755093 3.411741 4.766453 4.193426 2.135012 34 H 4.103582 4.773860 5.744246 0.976776 3.184118 35 H 2.854103 2.261190 6.240961 3.359508 4.114244 36 H 2.453039 7.201806 10.606799 6.015209 6.773018 37 H 4.428905 8.665766 11.306520 6.516438 7.169653 38 H 6.780368 10.743931 12.600884 7.913700 8.667917 39 H 7.116239 9.698042 9.693757 5.743785 7.382668 40 H 4.909277 7.322495 7.941125 3.581892 5.557754 41 H 6.564036 4.515820 2.594784 2.241730 3.684064 42 H 8.880976 4.509914 2.595691 5.985038 6.027202 43 H 7.355698 2.558906 4.512865 5.762481 5.393346 44 H 4.124476 2.311244 6.104766 3.362981 2.074409 45 H 3.460578 3.835980 6.737297 2.730096 2.041769 46 H 4.225124 4.648970 5.544246 2.590451 5.127828 47 H 3.521543 4.385084 6.631424 3.926340 5.936539 48 H 4.645031 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383813 6.348825 0.000000 9 N 9.029084 11.077027 7.618973 0.000000 10 C 1.321310 1.358097 5.657647 9.762097 0.000000 11 C 2.204520 1.319944 5.597109 11.187977 2.084516 12 C 2.424593 3.593499 3.340504 9.959580 3.461156 13 C 3.273221 4.333058 2.940467 9.943084 4.231074 14 C 4.589386 5.835222 2.469042 10.024014 5.680773 15 C 5.696764 6.822402 3.159802 10.332141 6.695200 16 C 4.677201 6.377215 1.303263 8.881318 5.934402 17 C 5.943386 7.970647 2.304699 7.761209 7.263697 18 C 5.150919 7.275417 1.375945 6.857772 6.449178 19 C 8.095794 10.207904 6.473313 1.162879 8.917731 20 C 5.511321 7.742274 2.454619 5.390909 6.720177 21 C 6.393247 8.655117 3.724016 4.831616 7.565455 22 C 7.106692 9.356621 4.867431 3.508648 8.162104 23 C 7.044797 9.230725 5.076138 2.592529 7.992435 24 C 6.250234 8.375593 4.238422 3.511323 7.190642 25 C 5.433323 7.592220 2.857607 4.834383 6.514167 26 C 3.988638 4.244573 4.400542 11.270058 4.569795 27 C 4.324946 4.252574 5.167487 11.428362 4.621465 28 C 5.398133 4.793346 6.522824 12.739972 5.448419 29 C 6.099674 5.293830 7.193016 13.832572 6.152254 30 C 5.866555 5.283106 6.667066 13.710859 6.112850 31 C 4.880961 4.781067 5.333735 12.494646 5.373829 32 H 2.099694 2.149602 6.274285 9.437127 1.081367 33 H 3.231973 2.148492 6.090118 12.139932 3.144864 34 H 3.182518 4.908105 1.902350 8.094359 4.277826 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804442 8.862819 3.348067 7.720367 8.114254 37 H 6.752577 8.984390 4.064768 5.637615 7.959274 38 H 7.925817 10.163870 5.828668 3.486415 8.952624 39 H 6.529159 8.519974 4.881246 3.491907 7.336507 40 H 5.057370 7.087970 2.508652 5.651563 6.104468 41 H 4.100115 4.290292 4.914603 10.616404 4.393602 42 H 7.039245 6.003040 8.269764 14.831893 6.964421 43 H 6.670860 5.986902 7.427303 14.625821 6.902125 44 H 3.257205 3.977300 4.061079 10.898562 4.124785 45 H 2.509433 4.196489 2.737833 9.140756 3.748455 46 H 5.573922 6.819369 2.963684 9.587286 6.547155 47 H 6.605472 7.829787 3.475024 10.541229 7.670729 48 H 6.033845 6.809996 4.161062 11.277630 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152573 4.730155 4.783378 3.914721 4.694301 18 C 6.595218 4.327884 4.230246 3.663204 4.348722 19 C 10.230336 8.882766 8.860128 8.893531 9.232959 20 C 7.284062 5.294500 5.230217 4.917838 5.467516 21 C 8.259711 6.318188 6.466219 6.131148 6.767434 22 C 9.124386 7.394785 7.527897 7.325643 7.875345 23 C 9.120613 7.595172 7.562612 7.517964 7.907181 24 C 8.244768 6.768527 6.539469 6.571778 6.834377 25 C 7.283698 5.577565 5.289789 5.211592 5.526852 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632796 3.691468 28 C 4.168901 4.687580 3.803897 4.786315 4.704177 29 C 4.503645 5.044316 4.345677 5.136568 5.145629 30 C 4.233929 4.364589 3.844057 4.426537 4.674101 31 C 3.585345 3.091976 2.557173 3.118693 3.630327 32 H 3.128483 4.447563 5.156849 6.582595 7.538694 33 H 1.080761 2.852962 3.508402 4.808385 5.814939 34 H 4.295599 2.645909 1.921543 2.493252 3.074590 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073344 5.684219 5.842370 4.953421 5.699920 37 H 8.504925 6.461473 6.755476 6.299473 7.055878 38 H 9.958022 8.250103 8.488253 8.260481 8.862087 39 H 8.496017 7.238730 6.887862 7.048132 7.168479 40 H 6.745936 5.109815 4.582084 4.582226 4.738108 41 H 3.809764 3.794615 2.720035 3.876127 3.841094 42 H 5.328231 6.089081 5.429933 6.190918 6.118173 43 H 4.911564 5.047595 4.693957 5.099722 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960957 4.205223 2.766984 2.164610 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093166 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217204 6.712439 27 C 4.871202 7.219546 6.525795 10.442680 7.322251 28 C 6.131966 8.520190 7.885139 11.776861 8.707323 29 C 6.577223 8.976023 8.528786 12.829394 9.503760 30 C 5.863391 8.196855 7.934522 12.654993 9.048682 31 C 4.511668 6.824614 6.573913 11.416458 7.715001 32 H 6.717554 7.858971 6.955253 8.688557 7.011037 33 H 5.681828 7.573860 7.147674 11.152988 7.986326 34 H 2.438422 4.158145 3.134369 7.031790 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645508 10.047784 9.609154 13.845687 10.576906 43 H 6.507026 8.756776 8.636387 13.551736 9.826342 44 H 3.372594 5.092171 4.961937 9.806323 6.069309 45 H 2.548818 3.861789 3.477728 8.049281 4.410260 46 H 2.756492 4.803651 4.175086 8.525120 5.056949 47 H 2.704896 4.535586 4.423418 9.433453 5.598572 48 H 3.435119 5.728402 5.400113 10.195726 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007542 8.961580 7.862374 6.660559 27 C 8.639130 9.535587 9.288873 8.078750 7.007696 28 C 10.025494 10.920463 10.649300 9.419003 8.374432 29 C 10.786259 11.782321 11.638442 10.462436 9.334676 30 C 10.268264 11.367147 11.386865 10.303467 9.083361 31 C 8.911378 10.036435 10.117919 9.085114 7.830569 32 H 7.761410 8.185152 7.909293 7.165202 6.686178 33 H 8.994883 9.944507 9.993469 9.095106 8.052682 34 H 5.046311 5.933755 5.780068 4.672031 3.486329 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190147 8.970356 8.591797 7.330647 6.363153 42 H 11.865147 12.848923 12.675957 11.480416 10.375950 43 H 10.999972 12.151716 12.254728 11.216858 9.963314 44 H 7.014831 8.169440 8.490481 7.730034 6.501690 45 H 5.329024 6.429455 6.741463 6.042622 4.859323 46 H 6.421429 7.399885 7.262375 6.094705 4.867634 47 H 6.813356 7.961422 8.092912 7.109046 5.797977 48 H 7.821818 8.914314 8.894378 7.769383 6.492918 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541926 5.454294 6.250327 7.045525 7.114164 33 H 3.003861 3.439694 3.809141 3.825685 3.427340 34 H 3.193490 3.610493 4.997589 5.877849 5.633201 35 H 2.759083 4.045832 5.007390 5.058867 4.098642 36 H 7.272077 8.294959 9.591128 10.017104 9.193428 37 H 8.274163 9.081172 10.453930 11.100053 10.457230 38 H 9.982899 10.554107 11.939673 12.772531 12.313097 39 H 8.090885 8.121506 9.406844 10.543296 10.526773 40 H 5.850892 6.085936 7.431125 8.438513 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887283 4.937915 4.012278 45 H 3.452594 4.467017 5.684714 6.104645 5.407504 46 H 3.330279 3.687994 4.792465 5.498565 5.264550 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208604 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985634 4.160225 0.000000 34 H 4.430154 4.904159 4.871771 0.000000 35 H 2.818475 7.099683 4.746423 3.496034 0.000000 36 H 7.823063 8.658690 8.503193 5.196761 5.216680 37 H 9.077262 8.223398 9.177914 5.574807 6.812901 38 H 10.968043 8.931099 10.784763 6.955773 8.937267 39 H 9.386364 7.220463 9.367261 4.969296 8.062794 40 H 7.080902 6.347646 7.469330 2.716931 5.603334 41 H 3.370826 5.078898 4.003745 3.170887 4.529640 42 H 3.392104 7.810202 4.588062 6.932726 6.068785 43 H 2.137154 7.923259 3.976930 6.554193 4.568835 44 H 2.783446 5.160957 2.709674 3.634153 2.581676 45 H 4.090472 4.596334 3.803751 2.544770 3.047868 46 H 4.263417 7.280268 6.127757 2.638601 3.063296 47 H 4.439473 8.510898 6.752210 3.891694 2.521596 48 H 3.086875 7.768241 5.615349 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743706 10.009857 7.271406 5.399493 42 H 11.085380 12.184613 13.843443 11.519456 9.460389 43 H 9.704461 11.105261 13.066678 11.492365 9.196631 44 H 5.979352 7.016381 8.971315 8.255882 6.075094 45 H 4.761626 5.419005 7.242097 6.629231 4.570234 46 H 5.819869 6.867585 8.431888 6.314239 3.971994 47 H 5.435430 7.015249 8.902932 7.514360 5.115267 48 H 6.733475 8.114480 9.912034 8.024171 5.638481 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933764 4.492463 0.000000 45 H 4.541887 7.159915 6.058750 1.774487 0.000000 46 H 3.526082 6.463853 6.099975 4.760914 4.392314 47 H 4.919926 6.935398 6.024055 4.927446 4.838893 48 H 3.562829 5.198341 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696318245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152548896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000259 -0.000003244 -0.000002169 2 9 -0.000000463 -0.000001460 -0.000001039 3 9 0.000002476 0.000003105 0.000001567 4 8 0.000000734 0.000000972 0.000000296 5 7 -0.000002210 0.000000671 0.000001076 6 7 -0.000002355 0.000001431 0.000001566 7 7 -0.000002836 0.000002349 0.000002362 8 7 0.000000499 -0.000001028 -0.000000764 9 7 -0.000000315 0.000001682 0.000001183 10 6 -0.000002863 0.000002459 0.000002416 11 6 -0.000002276 0.000001324 0.000001596 12 6 -0.000001449 -0.000000350 0.000000124 13 6 0.000000258 -0.000000090 -0.000000046 14 6 0.000000873 -0.000001322 -0.000001112 15 6 0.000002520 -0.000001073 -0.000001380 16 6 0.000000268 -0.000001752 -0.000001313 17 6 -0.000000571 -0.000002835 -0.000001826 18 6 -0.000000182 -0.000001579 -0.000001140 19 6 -0.000000096 0.000001004 0.000000969 20 6 -0.000000195 -0.000000910 -0.000000574 21 6 -0.000001011 -0.000001390 -0.000000710 22 6 -0.000001106 -0.000000713 -0.000000250 23 6 -0.000000275 0.000000452 0.000000323 24 6 0.000000636 0.000000913 0.000000430 25 6 0.000000641 0.000000254 0.000000002 26 6 0.000000772 0.000000298 0.000000128 27 6 0.000001465 0.000001512 0.000000697 28 6 0.000001820 0.000001946 0.000000869 29 6 0.000001473 0.000001215 0.000000512 30 6 0.000000725 0.000000052 -0.000000177 31 6 0.000000336 -0.000000315 -0.000000437 32 1 -0.000003197 0.000003144 0.000002991 33 1 -0.000002268 0.000000942 0.000001182 34 1 0.000000511 0.000000508 0.000000219 35 1 0.000000472 -0.000002023 -0.000001509 36 1 -0.000000909 -0.000003511 -0.000002267 37 1 -0.000001647 -0.000002285 -0.000001200 38 1 -0.000001671 -0.000001128 -0.000000357 39 1 0.000001263 0.000001807 0.000000979 40 1 0.000001290 0.000000638 0.000000096 41 1 0.000001711 0.000002109 0.000001093 42 1 0.000001780 0.000001575 0.000000678 43 1 0.000000449 -0.000000570 -0.000000502 44 1 -0.000001883 -0.000001027 -0.000000216 45 1 -0.000001812 -0.000000736 -0.000000017 46 1 0.000002972 -0.000000330 -0.000000962 47 1 0.000002989 -0.000001893 -0.000002080 48 1 0.000002915 -0.000000799 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000045 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= -7.59D-11 DEPred=-4.56D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 3.57D-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 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.08536901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 -0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 -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 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.216302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974801 6.693975 2 9 0 -2.038128 10.787584 2.824713 3 9 0 2.440946 9.512467 0.035169 4 8 0 1.047967 8.396772 4.481100 5 7 0 1.087944 11.138988 5.108308 6 7 0 2.083361 10.848639 5.971071 7 7 0 2.747605 12.428230 4.491601 8 7 0 -0.526357 7.362084 6.472248 9 7 0 3.815193 4.285609 11.925228 10 6 0 3.051656 11.648975 5.561527 11 6 0 1.503439 12.072352 4.231496 12 6 0 -0.148079 10.400037 5.135558 13 6 0 -0.088708 9.166192 4.191894 14 6 0 -1.387573 8.313193 4.362778 15 6 0 -1.368399 7.090117 3.438880 16 6 0 -1.515884 7.867164 5.790907 17 6 0 -2.201036 7.295017 8.054206 18 6 0 -0.886083 7.039123 7.760471 19 6 0 3.019299 4.756718 11.220317 20 6 0 0.115068 6.461039 8.663560 21 6 0 -0.087276 6.431123 10.051187 22 6 0 0.859984 5.870685 10.893296 23 6 0 2.038728 5.334187 10.354920 24 6 0 2.256665 5.367988 8.970767 25 6 0 1.300294 5.927592 8.137031 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189590 9.340265 2.017449 28 6 0 1.330598 9.824674 0.724676 29 6 0 0.366472 10.621250 0.122431 30 6 0 -0.777356 10.936645 0.850033 31 6 0 -0.915589 10.450051 2.140769 32 1 0 4.011459 11.675337 6.058959 33 1 0 0.873581 12.455471 3.441216 34 1 0 0.878917 7.970454 5.343520 35 1 0 -2.246653 8.942982 4.115820 36 1 0 -2.738714 7.101031 8.971625 37 1 0 -0.983911 6.867234 10.480750 38 1 0 0.701027 5.852565 11.966630 39 1 0 3.171253 4.953706 8.558865 40 1 0 1.460916 5.950236 7.064512 41 1 0 1.965241 8.729728 2.462911 42 1 0 0.512653 10.983701 -0.889365 43 1 0 -1.563613 11.555343 0.430266 44 1 0 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6.290641 9.527331 4.953480 5.854214 18 C 2.542637 6.303958 8.767374 4.042033 5.266844 19 C 8.187103 11.508045 12.167957 7.909058 9.045450 20 C 3.981205 7.579405 9.442989 4.702162 5.955628 21 C 4.702655 8.660630 10.779944 6.014849 6.926557 22 C 6.077075 9.883167 11.561182 6.894396 7.827711 23 C 6.762002 10.152060 11.140783 6.697969 7.882046 24 C 6.290517 9.251554 9.851679 5.549017 7.041942 25 C 4.973160 7.936328 8.932668 4.418862 6.031326 26 C 5.250953 2.377754 3.626516 2.353828 2.971198 27 C 6.422946 3.628302 2.350528 2.641933 3.577590 28 C 7.600968 4.084810 1.343788 4.028586 4.582852 29 C 7.841916 3.621063 2.353818 4.940722 5.064341 30 C 6.917147 2.347579 3.612445 4.792432 4.653299 31 C 5.584532 1.357130 4.071725 3.680850 3.646240 32 H 7.950021 6.917077 6.590187 4.692644 3.120632 33 H 6.755082 3.411740 4.766452 4.193424 2.135012 34 H 4.103579 4.773863 5.744243 0.976776 3.184121 35 H 2.854103 2.261194 6.240962 3.359508 4.114245 36 H 2.453040 7.201807 10.606797 6.015206 6.773007 37 H 4.428905 8.665761 11.306505 6.516426 7.169630 38 H 6.780368 10.743930 12.600871 7.913691 8.667903 39 H 7.116238 9.698056 9.693762 5.743798 7.382698 40 H 4.909276 7.322509 7.941133 3.581910 5.557786 41 H 6.564034 4.515821 2.594784 2.241727 3.684061 42 H 8.880977 4.509914 2.595691 5.985036 6.027201 43 H 7.355699 2.558905 4.512865 5.762481 5.393347 44 H 4.124463 2.311251 6.104769 3.362980 2.074409 45 H 3.460567 3.835987 6.737296 2.730093 2.041768 46 H 4.225131 4.648973 5.544246 2.590450 5.127827 47 H 3.521554 4.385087 6.631425 3.926340 5.936539 48 H 4.645038 3.482840 4.929888 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348829 0.000000 9 N 9.029096 11.077041 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762112 0.000000 11 C 2.204519 1.319944 5.597113 11.187988 2.084516 12 C 2.424593 3.593499 3.340508 9.959586 3.461156 13 C 3.273221 4.333057 2.940469 9.943086 4.231074 14 C 4.589387 5.835223 2.469041 10.024013 5.680774 15 C 5.696764 6.822402 3.159798 10.332134 6.695200 16 C 4.677202 6.377215 1.303263 8.881318 5.934403 17 C 5.943377 7.970639 2.304699 7.761209 7.263689 18 C 5.150919 7.275417 1.375945 6.857772 6.449177 19 C 8.095806 10.207916 6.473312 1.162879 8.917745 20 C 5.511324 7.742277 2.454619 5.390909 6.720181 21 C 6.393235 8.655105 3.724014 4.831617 7.565443 22 C 7.106685 9.356613 4.867430 3.508648 8.162097 23 C 7.044807 9.230735 5.076137 2.592529 7.992446 24 C 6.250259 8.375618 4.238423 3.511323 7.190670 25 C 5.433348 7.592243 2.857608 4.834383 6.514193 26 C 3.988638 4.244572 4.400543 11.270059 4.569795 27 C 4.324945 4.252572 5.167486 11.428360 4.621463 28 C 5.398131 4.793343 6.522823 12.739969 5.448417 29 C 6.099673 5.293828 7.193017 13.832571 6.152252 30 C 5.866556 5.283104 6.667068 13.710861 6.112849 31 C 4.880962 4.781066 5.333737 12.494650 5.373829 32 H 2.099694 2.149602 6.274291 9.437144 1.081367 33 H 3.231972 2.148492 6.090121 12.139941 3.144864 34 H 3.182523 4.908109 1.902350 8.094361 4.277832 35 H 5.081585 6.101703 3.318345 10.928127 6.122463 36 H 6.804431 8.862808 3.348067 7.720367 8.114243 37 H 6.752551 8.984364 4.064765 5.637615 7.959247 38 H 7.925801 10.163853 5.828666 3.486416 8.952607 39 H 6.529197 8.520014 4.881247 3.491906 7.336550 40 H 5.057410 7.088007 2.508654 5.651563 6.104510 41 H 4.100112 4.290290 4.914600 10.616400 4.393600 42 H 7.039243 6.003038 8.269764 14.831891 6.964419 43 H 6.670860 5.986900 7.427306 14.625824 6.902124 44 H 3.257205 3.977301 4.061081 10.898567 4.124785 45 H 2.509432 4.196489 2.737837 9.140761 3.748454 46 H 5.573922 6.819369 2.963679 9.587277 6.547156 47 H 6.605473 7.829787 3.475019 10.541220 7.670730 48 H 6.033845 6.809996 4.161058 11.277623 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152564 4.730146 4.783375 3.914721 4.694305 18 C 6.595216 4.327882 4.230245 3.663204 4.348721 19 C 10.230345 8.882772 8.860130 8.893530 9.232953 20 C 7.284064 5.294501 5.230217 4.917837 5.467512 21 C 8.259700 6.318179 6.466213 6.131146 6.767433 22 C 9.124378 7.394779 7.527892 7.325641 7.875342 23 C 9.120621 7.595176 7.562614 7.517963 7.907175 24 C 8.244789 6.768540 6.539476 6.571778 6.834369 25 C 7.283717 5.577578 5.289797 5.211593 5.526844 26 C 3.187779 2.501882 1.520215 2.534914 3.003671 27 C 3.530553 3.554585 2.528351 3.632797 3.691468 28 C 4.168899 4.687580 3.803897 4.786315 4.704178 29 C 4.503644 5.044318 4.345678 5.136569 5.145631 30 C 4.233928 4.364592 3.844057 4.426539 4.674103 31 C 3.585345 3.091979 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156850 6.582597 7.538695 33 H 1.080761 2.852962 3.508400 4.808384 5.814938 34 H 4.295602 2.645910 1.921543 2.493251 3.074585 35 H 4.885645 2.750798 2.170793 1.093454 2.159325 36 H 8.073333 5.684209 5.842367 4.953422 5.699925 37 H 8.504901 6.461454 6.755465 6.299470 7.055879 38 H 9.958007 8.250092 8.488246 8.260478 8.862086 39 H 8.496049 7.238751 6.887874 7.048133 7.168468 40 H 6.745968 5.109838 4.582099 4.582228 4.738096 41 H 3.809762 3.794613 2.720034 3.876126 3.841093 42 H 5.328230 6.089083 5.429933 6.190919 6.118175 43 H 4.911564 5.047598 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033518 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720223 10.217205 6.712439 27 C 4.871201 7.219544 6.525793 10.442678 7.322248 28 C 6.131966 8.520189 7.885137 11.776858 8.707320 29 C 6.577224 8.976022 8.528786 12.829393 9.503759 30 C 5.863393 8.196855 7.934523 12.654995 9.048683 31 C 4.511670 6.824614 6.573914 11.416461 7.715003 32 H 6.717555 7.858963 6.955253 8.688572 7.011041 33 H 5.681827 7.573852 7.147672 11.152996 7.986327 34 H 2.438421 4.158142 3.134367 7.031791 3.726186 35 H 2.120690 4.269515 4.331203 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892628 7.118907 6.249187 9.674090 6.856977 42 H 7.645509 10.047784 9.609153 13.845685 10.576905 43 H 6.507029 8.756778 8.636388 13.551738 9.826344 44 H 3.372592 5.092161 4.961934 9.806328 6.069308 45 H 2.548817 3.861780 3.477725 8.049285 4.410261 46 H 2.756493 4.803655 4.175084 8.525111 5.056944 47 H 2.704897 4.535593 4.423418 9.433444 5.598569 48 H 3.435119 5.728406 5.400111 10.195719 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973710 9.007537 8.961580 7.862380 6.660565 27 C 8.639122 9.535579 9.288870 8.078754 7.007700 28 C 10.025485 10.920455 10.649297 9.419006 8.374435 29 C 10.786252 11.782315 11.638441 10.462440 9.334680 30 C 10.268260 11.367144 11.386867 10.303473 9.083368 31 C 8.911374 10.036432 10.117921 9.085122 7.830576 32 H 7.761397 8.185144 7.909306 7.165234 6.686207 33 H 8.994872 9.944500 9.993476 9.095124 8.052699 34 H 5.046305 5.933751 5.780069 4.672039 3.486337 35 H 6.797127 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190136 8.970346 8.591792 7.330649 6.363156 42 H 11.865140 12.848917 12.675956 11.480419 10.375954 43 H 10.999970 12.151714 12.254730 11.216865 9.963321 44 H 7.014821 8.169433 8.490484 7.730046 6.501702 45 H 5.329013 6.429448 6.741467 6.042635 4.859336 46 H 6.421426 7.399881 7.262367 6.094693 4.867623 47 H 6.813358 7.961422 8.092904 7.109033 5.797965 48 H 7.821816 8.914311 8.894372 7.769375 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541926 5.454293 6.250324 7.045523 7.114163 33 H 3.003859 3.439692 3.809140 3.825684 3.427339 34 H 3.193489 3.610491 4.997586 5.877847 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098645 36 H 7.272075 8.294956 9.591126 10.017103 9.193428 37 H 8.274152 9.081159 10.453917 11.100042 10.457221 38 H 9.982891 10.554096 11.939662 12.772522 12.313091 39 H 8.090896 8.121515 9.406851 10.543304 10.526783 40 H 5.850904 6.085947 7.431135 8.438522 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959727 4.887287 4.937920 4.012284 45 H 3.452595 4.467016 5.684714 6.104646 5.407507 46 H 3.330281 3.687995 4.792466 5.498566 5.264551 47 H 4.011965 4.752239 5.686140 6.010543 5.442431 48 H 2.666320 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985632 4.160224 0.000000 34 H 4.430154 4.904165 4.871772 0.000000 35 H 2.818477 7.099685 4.746423 3.496033 0.000000 36 H 7.823063 8.658679 8.503183 5.196758 5.216680 37 H 9.077253 8.223369 9.177892 5.574797 6.812898 38 H 10.968038 8.931080 10.784749 6.955766 8.937266 39 H 9.386375 7.220512 9.367289 4.969308 8.062796 40 H 7.080914 6.347691 7.469358 2.716950 5.603336 41 H 3.370826 5.078895 4.003743 3.170884 4.529640 42 H 3.392104 7.810199 4.588061 6.932724 6.068787 43 H 2.137154 7.923258 3.976929 6.554193 4.568838 44 H 2.783452 5.160957 2.709676 3.634154 2.581678 45 H 4.090476 4.596333 3.803751 2.544770 3.047871 46 H 4.263419 7.280269 6.127756 2.638596 3.063296 47 H 4.439475 8.510899 6.752209 3.891690 2.521596 48 H 3.086876 7.768242 5.615348 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326252 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753767 4.299855 4.961626 2.480205 0.000000 41 H 8.194095 8.743690 10.009844 7.271414 5.399504 42 H 11.085379 12.184602 13.843433 11.519463 9.460398 43 H 9.704462 11.105253 13.066674 11.492376 9.196642 44 H 5.979340 7.016361 8.971304 8.255901 6.075114 45 H 4.761615 5.418984 7.242085 6.629251 4.570258 46 H 5.819874 6.867586 8.431886 6.314225 3.971978 47 H 5.435439 7.015257 8.902935 7.514343 5.115248 48 H 6.733480 8.114481 9.912032 8.024161 5.638471 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933769 4.492470 0.000000 45 H 4.541883 7.159917 6.058755 1.774487 0.000000 46 H 3.526081 6.463854 6.099977 4.760915 4.392313 47 H 4.919926 6.935400 6.024057 4.927447 4.838894 48 H 3.562829 5.198342 4.597864 4.426220 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695112662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151343300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1274 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000358 -0.000003226 -0.000002239 2 9 -0.000000263 -0.000001590 -0.000000917 3 9 0.000002564 0.000003072 0.000001500 4 8 0.000000728 0.000000712 0.000000557 5 7 -0.000002012 0.000000790 0.000001031 6 7 -0.000002429 0.000001502 0.000001631 7 7 -0.000002863 0.000002420 0.000002361 8 7 0.000000287 -0.000000956 -0.000000812 9 7 -0.000000242 0.000001631 0.000001253 10 6 -0.000002844 0.000002284 0.000002426 11 6 -0.000002506 0.000001283 0.000001535 12 6 -0.000001481 -0.000000355 0.000000109 13 6 0.000000171 -0.000000091 -0.000000199 14 6 0.000000871 -0.000001236 -0.000001144 15 6 0.000002560 -0.000001062 -0.000001396 16 6 0.000000552 -0.000001716 -0.000001274 17 6 -0.000000481 -0.000002846 -0.000001877 18 6 -0.000000019 -0.000001625 -0.000001100 19 6 -0.000000334 0.000001160 0.000000761 20 6 -0.000000139 -0.000000920 -0.000000622 21 6 -0.000001000 -0.000001414 -0.000000793 22 6 -0.000001001 -0.000000769 -0.000000261 23 6 -0.000000193 0.000000406 0.000000339 24 6 0.000000600 0.000000937 0.000000518 25 6 0.000000603 0.000000282 0.000000063 26 6 0.000000604 0.000000401 0.000000007 27 6 0.000001385 0.000001550 0.000000747 28 6 0.000001788 0.000001936 0.000000989 29 6 0.000001475 0.000001237 0.000000442 30 6 0.000000710 0.000000043 -0.000000115 31 6 0.000000370 -0.000000425 -0.000000241 32 1 -0.000003172 0.000003143 0.000003004 33 1 -0.000002222 0.000000938 0.000001227 34 1 0.000000618 0.000000521 0.000000200 35 1 0.000000460 -0.000001966 -0.000001535 36 1 -0.000000957 -0.000003528 -0.000002217 37 1 -0.000001675 -0.000002313 -0.000001181 38 1 -0.000001696 -0.000001139 -0.000000368 39 1 0.000001227 0.000001848 0.000000981 40 1 0.000001294 0.000000643 0.000000165 41 1 0.000001670 0.000002142 0.000001027 42 1 0.000001782 0.000001590 0.000000635 43 1 0.000000440 -0.000000555 -0.000000516 44 1 -0.000001885 -0.000001019 -0.000000283 45 1 -0.000001832 -0.000000706 -0.000000077 46 1 0.000002936 -0.000000314 -0.000000974 47 1 0.000002990 -0.000001889 -0.000002080 48 1 0.000002916 -0.000000809 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003528 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000046 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= 7.78D-11 DEPred=-4.22D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 3.53D-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 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.00211585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 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0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.656560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974792 6.693971 2 9 0 -2.038126 10.787587 2.824720 3 9 0 2.440938 9.512464 0.035162 4 8 0 1.047966 8.396767 4.481098 5 7 0 1.087951 11.138983 5.108308 6 7 0 2.083367 10.848630 5.971071 7 7 0 2.747616 12.428220 4.491601 8 7 0 -0.526357 7.362088 6.472249 9 7 0 3.815196 4.285624 11.925233 10 6 0 3.051665 11.648963 5.561527 11 6 0 1.503448 12.072347 4.231497 12 6 0 -0.148075 10.400035 5.135557 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387574 8.313195 4.362778 15 6 0 -1.368405 7.090120 3.438879 16 6 0 -1.515884 7.867164 5.790907 17 6 0 -2.201040 7.295008 8.054202 18 6 0 -0.886085 7.039121 7.760470 19 6 0 3.019301 4.756729 11.220322 20 6 0 0.115068 6.461041 8.663560 21 6 0 -0.087285 6.431109 10.051185 22 6 0 0.859975 5.870675 10.893296 23 6 0 2.038729 5.334195 10.354923 24 6 0 2.256675 5.368011 8.970772 25 6 0 1.300303 5.927611 8.137034 26 6 0 0.048404 9.649376 2.757046 27 6 0 1.189587 9.340262 2.017445 28 6 0 1.330592 9.824673 0.724672 29 6 0 0.366466 10.621252 0.122431 30 6 0 -0.777359 10.936649 0.850036 31 6 0 -0.915589 10.450053 2.140772 32 1 0 4.011467 11.675320 6.058959 33 1 0 0.873591 12.455469 3.441217 34 1 0 0.878918 7.970453 5.343519 35 1 0 -2.246653 8.942987 4.115822 36 1 0 -2.738719 7.101018 8.971619 37 1 0 -0.983929 6.867206 10.480747 38 1 0 0.701011 5.852543 11.966629 39 1 0 3.171270 4.953743 8.558872 40 1 0 1.460931 5.950266 7.064517 41 1 0 1.965237 8.729723 2.462904 42 1 0 0.512646 10.983704 -0.889365 43 1 0 -1.563616 11.555349 0.430272 44 1 0 -0.969557 11.061135 4.855774 45 1 0 -0.295169 10.072932 6.166293 46 1 0 -0.483395 6.483233 3.642198 47 1 0 -2.259518 6.476107 3.593538 48 1 0 -1.340549 7.402894 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240704 4.790772 0.000000 5 N 5.404238 3.887236 5.496631 2.813315 0.000000 6 N 5.880677 5.185552 6.094933 3.050197 1.348895 7 N 7.594311 5.326677 5.334373 4.375104 2.190194 8 N 2.554237 5.227233 7.407095 2.741120 4.327963 9 N 9.347171 12.623638 13.060713 8.942830 10.043748 10 C 7.166397 5.842777 5.956368 3.969750 2.078860 11 C 6.565024 4.021489 5.004110 3.712095 1.346330 12 C 4.052361 3.010391 5.788333 2.423203 1.440328 13 C 4.016550 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439844 3.830028 15 C 3.745345 3.807490 5.653684 2.938094 5.021351 16 C 1.737269 4.195220 7.175796 2.927355 4.236826 17 C 1.715935 6.290639 9.527333 4.953482 5.854220 18 C 2.542637 6.303953 8.767377 4.042034 5.266844 19 C 8.187103 11.508038 12.167963 7.909057 9.045441 20 C 3.981206 7.579400 9.442993 4.702162 5.955625 21 C 4.702655 8.660629 10.779953 6.014855 6.926565 22 C 6.077075 9.883164 11.561191 6.894401 7.827716 23 C 6.762003 10.152054 11.140789 6.697969 7.882038 24 C 6.290518 9.251545 9.851679 5.549011 7.041922 25 C 4.973161 7.936319 8.932668 4.418855 6.031308 26 C 5.250954 2.377753 3.626516 2.353828 2.971199 27 C 6.422947 3.628301 2.350528 2.641936 3.577591 28 C 7.600969 4.084809 1.343788 4.028589 4.582854 29 C 7.841916 3.621063 2.353818 4.940724 5.064342 30 C 6.917146 2.347579 3.612445 4.792433 4.653299 31 C 5.584532 1.357130 4.071725 3.680850 3.646240 32 H 7.950028 6.917076 6.590192 4.692643 3.120632 33 H 6.755092 3.411743 4.766453 4.193426 2.135012 34 H 4.103582 4.773860 5.744246 0.976776 3.184117 35 H 2.854103 2.261190 6.240961 3.359508 4.114245 36 H 2.453039 7.201805 10.606799 6.015208 6.773015 37 H 4.428905 8.665765 11.306518 6.516437 7.169649 38 H 6.780368 10.743930 12.600883 7.913699 8.667914 39 H 7.116239 9.698043 9.693759 5.743786 7.382670 40 H 4.909277 7.322496 7.941127 3.581894 5.557756 41 H 6.564036 4.515820 2.594784 2.241730 3.684064 42 H 8.880976 4.509914 2.595691 5.985038 6.027202 43 H 7.355697 2.558906 4.512865 5.762481 5.393346 44 H 4.124476 2.311244 6.104766 3.362981 2.074409 45 H 3.460576 3.835980 6.737297 2.730096 2.041768 46 H 4.225124 4.648970 5.544247 2.590450 5.127828 47 H 3.521544 4.385084 6.631424 3.926340 5.936539 48 H 4.645032 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383812 6.348824 0.000000 9 N 9.029082 11.077025 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762095 0.000000 11 C 2.204519 1.319944 5.597108 11.187976 2.084516 12 C 2.424593 3.593499 3.340505 9.959581 3.461156 13 C 3.273221 4.333058 2.940467 9.943085 4.231074 14 C 4.589385 5.835222 2.469042 10.024014 5.680773 15 C 5.696764 6.822402 3.159801 10.332140 6.695200 16 C 4.677200 6.377214 1.303263 8.881318 5.934401 17 C 5.943383 7.970645 2.304699 7.761209 7.263694 18 C 5.150917 7.275416 1.375945 6.857772 6.449175 19 C 8.095793 10.207902 6.473313 1.162879 8.917729 20 C 5.511319 7.742273 2.454619 5.390909 6.720175 21 C 6.393243 8.655113 3.724015 4.831616 7.565450 22 C 7.106689 9.356617 4.867431 3.508648 8.162100 23 C 7.044795 9.230723 5.076138 2.592529 7.992433 24 C 6.250234 8.375593 4.238423 3.511323 7.190641 25 C 5.433324 7.592220 2.857607 4.834383 6.514167 26 C 3.988639 4.244574 4.400542 11.270058 4.569796 27 C 4.324947 4.252574 5.167487 11.428362 4.621466 28 C 5.398134 4.793347 6.522824 12.739972 5.448421 29 C 6.099675 5.293832 7.193016 13.832573 6.152255 30 C 5.866557 5.283107 6.667066 13.710860 6.112851 31 C 4.880962 4.781069 5.333735 12.494647 5.373830 32 H 2.099694 2.149602 6.274284 9.437124 1.081367 33 H 3.231972 2.148492 6.090118 12.139931 3.144864 34 H 3.182518 4.908104 1.902350 8.094359 4.277826 35 H 5.081583 6.101703 3.318345 10.928126 6.122462 36 H 6.804439 8.862816 3.348067 7.720367 8.114251 37 H 6.752571 8.984385 4.064768 5.637615 7.959268 38 H 7.925812 10.163865 5.828667 3.486415 8.952619 39 H 6.529161 8.519976 4.881246 3.491907 7.336509 40 H 5.057372 7.087972 2.508652 5.651563 6.104470 41 H 4.100116 4.290292 4.914603 10.616404 4.393603 42 H 7.039246 6.003042 8.269764 14.831893 6.964423 43 H 6.670861 5.986904 7.427303 14.625822 6.902127 44 H 3.257205 3.977301 4.061080 10.898562 4.124785 45 H 2.509432 4.196489 2.737834 9.140756 3.748455 46 H 5.573922 6.819369 2.963684 9.587286 6.547155 47 H 6.605472 7.829787 3.475023 10.541229 7.670729 48 H 6.033845 6.809997 4.161061 11.277630 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152571 4.730153 4.783378 3.914721 4.694301 18 C 6.595217 4.327883 4.230246 3.663204 4.348722 19 C 10.230335 8.882766 8.860128 8.893531 9.232959 20 C 7.284061 5.294500 5.230217 4.917838 5.467515 21 C 8.259708 6.318186 6.466218 6.131148 6.767434 22 C 9.124383 7.394784 7.527896 7.325643 7.875345 23 C 9.120612 7.595172 7.562612 7.517964 7.907180 24 C 8.244768 6.768528 6.539470 6.571778 6.834377 25 C 7.283698 5.577566 5.289790 5.211592 5.526852 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632796 3.691468 28 C 4.168901 4.687580 3.803897 4.786315 4.704178 29 C 4.503646 5.044316 4.345677 5.136568 5.145630 30 C 4.233930 4.364589 3.844057 4.426537 4.674102 31 C 3.585347 3.091976 2.557173 3.118692 3.630327 32 H 3.128483 4.447563 5.156849 6.582595 7.538694 33 H 1.080761 2.852962 3.508402 4.808386 5.814939 34 H 4.295599 2.645909 1.921543 2.493252 3.074589 35 H 4.885646 2.750796 2.170792 1.093454 2.159325 36 H 8.073342 5.684218 5.842370 4.953421 5.699920 37 H 8.504920 6.461470 6.755475 6.299473 7.055878 38 H 9.958018 8.250102 8.488252 8.260480 8.862088 39 H 8.496019 7.238732 6.887864 7.048133 7.168479 40 H 6.745938 5.109817 4.582086 4.582227 4.738107 41 H 3.809764 3.794615 2.720036 3.876127 3.841094 42 H 5.328232 6.089081 5.429933 6.190918 6.118174 43 H 4.911566 5.047595 4.693957 5.099722 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217204 6.712439 27 C 4.871202 7.219546 6.525795 10.442680 7.322251 28 C 6.131966 8.520190 7.885139 11.776861 8.707323 29 C 6.577223 8.976023 8.528786 12.829394 9.503760 30 C 5.863391 8.196854 7.934522 12.654993 9.048682 31 C 4.511668 6.824613 6.573913 11.416458 7.715001 32 H 6.717553 7.858968 6.955250 8.688554 7.011034 33 H 5.681828 7.573859 7.147673 11.152987 7.986325 34 H 2.438422 4.158144 3.134368 7.031790 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645508 10.047784 9.609154 13.845687 10.576906 43 H 6.507026 8.756776 8.636386 13.551736 9.826342 44 H 3.372595 5.092171 4.961937 9.806324 6.069309 45 H 2.548817 3.861788 3.477728 8.049281 4.410260 46 H 2.756492 4.803651 4.175085 8.525120 5.056949 47 H 2.704896 4.535587 4.423418 9.433452 5.598572 48 H 3.435119 5.728402 5.400112 10.195726 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961580 7.862375 6.660560 27 C 8.639130 9.535586 9.288873 8.078751 7.007697 28 C 10.025493 10.920462 10.649300 9.419004 8.374433 29 C 10.786258 11.782320 11.638442 10.462437 9.334676 30 C 10.268263 11.367146 11.386866 10.303467 9.083362 31 C 8.911377 10.036434 10.117919 9.085115 7.830569 32 H 7.761405 8.185147 7.909291 7.165201 6.686177 33 H 8.994880 9.944505 9.993469 9.095106 8.052683 34 H 5.046311 5.933755 5.780068 4.672032 3.486329 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190146 8.970355 8.591797 7.330648 6.363154 42 H 11.865146 12.848922 12.675958 11.480417 10.375951 43 H 10.999971 12.151715 12.254728 11.216859 9.963315 44 H 7.014830 8.169439 8.490481 7.730035 6.501692 45 H 5.329022 6.429454 6.741464 6.042623 4.859324 46 H 6.421429 7.399885 7.262374 6.094704 4.867633 47 H 6.813357 7.961423 8.092911 7.109045 5.797976 48 H 7.821818 8.914314 8.894378 7.769383 6.492918 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454295 6.250328 7.045527 7.114166 33 H 3.003861 3.439694 3.809141 3.825686 3.427341 34 H 3.193490 3.610493 4.997589 5.877849 5.633201 35 H 2.759083 4.045832 5.007389 5.058867 4.098642 36 H 7.272077 8.294959 9.591128 10.017104 9.193427 37 H 8.274161 9.081171 10.453929 11.100052 10.457229 38 H 9.982898 10.554106 11.939672 12.772530 12.313096 39 H 8.090887 8.121508 9.406846 10.543298 10.526774 40 H 5.850893 6.085938 7.431127 8.438514 8.276093 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959724 4.887283 4.937914 4.012278 45 H 3.452594 4.467017 5.684714 6.104645 5.407504 46 H 3.330280 3.687995 4.792466 5.498566 5.264550 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904158 4.871771 0.000000 35 H 2.818475 7.099683 4.746424 3.496034 0.000000 36 H 7.823063 8.658686 8.503192 5.196761 5.216680 37 H 9.077260 8.223391 9.177911 5.574806 6.812901 38 H 10.968042 8.931093 10.784760 6.955773 8.937267 39 H 9.386365 7.220464 9.367263 4.969297 8.062794 40 H 7.080903 6.347647 7.469333 2.716933 5.603335 41 H 3.370826 5.078898 4.003744 3.170887 4.529640 42 H 3.392104 7.810204 4.588063 6.932726 6.068785 43 H 2.137154 7.923261 3.976932 6.554193 4.568835 44 H 2.783446 5.160957 2.709674 3.634153 2.581677 45 H 4.090472 4.596334 3.803751 2.544770 3.047867 46 H 4.263417 7.280268 6.127757 2.638601 3.063296 47 H 4.439473 8.510898 6.752210 3.891694 2.521596 48 H 3.086875 7.768241 5.615350 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194099 8.743704 10.009856 7.271408 5.399495 42 H 11.085380 12.184611 13.843442 11.519458 9.460390 43 H 9.704460 11.105259 13.066677 11.492367 9.196632 44 H 5.979351 7.016379 8.971314 8.255884 6.075097 45 H 4.761624 5.419002 7.242096 6.629233 4.570237 46 H 5.819869 6.867585 8.431888 6.314238 3.971993 47 H 5.435431 7.015250 8.902933 7.514359 5.115266 48 H 6.733476 8.114480 9.912034 8.024170 5.638480 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933763 4.492463 0.000000 45 H 4.541887 7.159915 6.058750 1.774487 0.000000 46 H 3.526082 6.463853 6.099976 4.760914 4.392314 47 H 4.919927 6.935398 6.024055 4.927446 4.838893 48 H 3.562829 5.198341 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696486654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152717313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2032 1001. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000408 -0.000003175 -0.000002209 2 9 -0.000000250 -0.000001525 -0.000001165 3 9 0.000002575 0.000003086 0.000001487 4 8 0.000000698 0.000000960 0.000000364 5 7 -0.000001965 0.000000709 0.000001205 6 7 -0.000002605 0.000001495 0.000001286 7 7 -0.000002690 0.000002501 0.000002341 8 7 0.000000364 -0.000001061 -0.000000573 9 7 -0.000000267 0.000001656 0.000001221 10 6 -0.000002828 0.000002342 0.000002573 11 6 -0.000002657 0.000001040 0.000001611 12 6 -0.000001326 -0.000000160 0.000000181 13 6 0.000000271 -0.000000090 -0.000000137 14 6 0.000000825 -0.000001298 -0.000001186 15 6 0.000002528 -0.000001083 -0.000001397 16 6 0.000000439 -0.000001834 -0.000001235 17 6 -0.000000509 -0.000002878 -0.000001780 18 6 0.000000068 -0.000001566 -0.000001356 19 6 -0.000000167 0.000001037 0.000000923 20 6 -0.000000177 -0.000000931 -0.000000538 21 6 -0.000001041 -0.000001354 -0.000000875 22 6 -0.000001142 -0.000000690 -0.000000238 23 6 -0.000000190 0.000000410 0.000000325 24 6 0.000000594 0.000000933 0.000000374 25 6 0.000000519 0.000000305 0.000000018 26 6 0.000000832 0.000000347 -0.000000051 27 6 0.000001333 0.000001522 0.000000843 28 6 0.000001864 0.000001850 0.000001027 29 6 0.000001448 0.000001277 0.000000405 30 6 0.000000612 0.000000050 -0.000000036 31 6 0.000000198 -0.000000341 -0.000000206 32 1 -0.000003144 0.000003166 0.000002999 33 1 -0.000002222 0.000000959 0.000001184 34 1 0.000000531 0.000000528 0.000000167 35 1 0.000000481 -0.000002033 -0.000001500 36 1 -0.000000942 -0.000003517 -0.000002234 37 1 -0.000001627 -0.000002293 -0.000001189 38 1 -0.000001674 -0.000001124 -0.000000320 39 1 0.000001260 0.000001801 0.000000982 40 1 0.000001287 0.000000625 0.000000172 41 1 0.000001689 0.000002136 0.000001056 42 1 0.000001796 0.000001596 0.000000609 43 1 0.000000448 -0.000000557 -0.000000533 44 1 -0.000001865 -0.000001079 -0.000000208 45 1 -0.000001825 -0.000000731 -0.000000061 46 1 0.000002954 -0.000000315 -0.000000963 47 1 0.000002991 -0.000001891 -0.000002079 48 1 0.000002914 -0.000000807 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000057 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= -3.50D-11 DEPred=-3.66D-12 R= 9.58D+00 Trust test= 9.58D+00 RLast= 3.25D-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= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.40445299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-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 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62310 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09530 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 -0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D3 0.00793 -0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24104 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01233 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00000 -0.00000 -3.04850 D13 0.09834 -0.00000 0.00000 -0.00000 -0.00000 0.09834 D14 -1.57562 0.00000 0.00000 -0.00000 -0.00000 -1.57562 D15 2.56755 -0.00000 0.00000 -0.00000 -0.00000 2.56755 D16 0.51698 -0.00000 0.00000 -0.00000 -0.00000 0.51697 D17 1.45052 0.00000 0.00000 -0.00000 -0.00000 1.45052 D18 -0.68949 -0.00000 0.00000 -0.00000 -0.00000 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00000 -0.00000 -2.74007 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D28 0.01449 -0.00000 0.00000 0.00000 0.00000 0.01449 D29 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0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-7.166145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996080 7.974802 6.693974 2 9 0 -2.038130 10.787583 2.824713 3 9 0 2.440946 9.512470 0.035169 4 8 0 1.047967 8.396773 4.481099 5 7 0 1.087942 11.138987 5.108311 6 7 0 2.083357 10.848638 5.971076 7 7 0 2.747605 12.428229 4.491607 8 7 0 -0.526356 7.362082 6.472246 9 7 0 3.815192 4.285609 11.925228 10 6 0 3.051653 11.648974 5.561535 11 6 0 1.503439 12.072351 4.231499 12 6 0 -0.148081 10.400036 5.135558 13 6 0 -0.088708 9.166192 4.191893 14 6 0 -1.387572 8.313191 4.362776 15 6 0 -1.368396 7.090115 3.438879 16 6 0 -1.515883 7.867162 5.790906 17 6 0 -2.201034 7.295019 8.054206 18 6 0 -0.886082 7.039123 7.760469 19 6 0 3.019299 4.756718 11.220318 20 6 0 0.115069 6.461040 8.663559 21 6 0 -0.087271 6.431132 10.051186 22 6 0 0.859988 5.870694 10.893296 23 6 0 2.038728 5.334187 10.354919 24 6 0 2.256661 5.367979 8.970766 25 6 0 1.300291 5.927584 8.137029 26 6 0 0.048404 9.649377 2.757046 27 6 0 1.189590 9.340267 2.017449 28 6 0 1.330597 9.824676 0.724675 29 6 0 0.366470 10.621252 0.122431 30 6 0 -0.777358 10.936646 0.850033 31 6 0 -0.915590 10.450051 2.140769 32 1 0 4.011455 11.675336 6.058969 33 1 0 0.873583 12.455469 3.441217 34 1 0 0.878917 7.970454 5.343518 35 1 0 -2.246653 8.942979 4.115817 36 1 0 -2.738711 7.101035 8.971625 37 1 0 -0.983903 6.867250 10.480749 38 1 0 0.701034 5.852581 11.966630 39 1 0 3.171246 4.953690 8.558863 40 1 0 1.460910 5.950221 7.064510 41 1 0 1.965241 8.729731 2.462910 42 1 0 0.512651 10.983704 -0.889365 43 1 0 -1.563616 11.555343 0.430266 44 1 0 -0.969566 11.061133 4.855776 45 1 0 -0.295174 10.072931 6.166293 46 1 0 -0.483385 6.483232 3.642200 47 1 0 -2.259507 6.476098 3.593536 48 1 0 -1.340539 7.402888 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878585 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629168 4.240705 4.790769 0.000000 5 N 5.404224 3.887240 5.496630 2.813313 0.000000 6 N 5.880663 5.185555 6.094933 3.050197 1.348895 7 N 7.594298 5.326680 5.334372 4.375101 2.190194 8 N 2.554237 5.227238 7.407093 2.741122 4.327967 9 N 9.347171 12.623645 13.060710 8.942833 10.043757 10 C 7.166383 5.842780 5.956369 3.969749 2.078860 11 C 6.565011 4.021491 5.004108 3.712091 1.346330 12 C 4.052348 3.010396 5.788333 2.423202 1.440328 13 C 4.016545 2.880684 4.878260 1.402738 2.473105 14 C 2.852418 2.985210 5.901187 2.439844 3.830028 15 C 3.745353 3.807494 5.653684 2.938093 5.021351 16 C 1.737269 4.195223 7.175796 2.927356 4.236825 17 C 1.715935 6.290639 9.527330 4.953480 5.854208 18 C 2.542637 6.303956 8.767373 4.042033 5.266840 19 C 8.187102 11.508045 12.167959 7.909059 9.045448 20 C 3.981205 7.579404 9.442989 4.702162 5.955625 21 C 4.702655 8.660625 10.779941 6.014847 6.926547 22 C 6.077075 9.883163 11.561180 6.894394 7.827703 23 C 6.762002 10.152059 11.140785 6.697970 7.882043 24 C 6.290517 9.251557 9.851684 5.549022 7.041946 25 C 4.973160 7.936331 8.932673 4.418867 6.031331 26 C 5.250951 2.377754 3.626516 2.353827 2.971199 27 C 6.422945 3.628301 2.350528 2.641933 3.577591 28 C 7.600967 4.084810 1.343788 4.028586 4.582854 29 C 7.841915 3.621063 2.353818 4.940722 5.064343 30 C 6.917145 2.347579 3.612445 4.792432 4.653301 31 C 5.584530 1.357130 4.071725 3.680850 3.646242 32 H 7.950014 6.917080 6.590194 4.692643 3.120632 33 H 6.755080 3.411744 4.766449 4.193421 2.135012 34 H 4.103579 4.773862 5.744242 0.976776 3.184120 35 H 2.854102 2.261193 6.240962 3.359508 4.114246 36 H 2.453040 7.201804 10.606796 6.015205 6.773001 37 H 4.428904 8.665754 11.306500 6.516421 7.169615 38 H 6.780368 10.743925 12.600867 7.913688 8.667891 39 H 7.116238 9.698061 9.693770 5.743805 7.382708 40 H 4.909275 7.322515 7.941141 3.581919 5.557797 41 H 6.564033 4.515820 2.594784 2.241727 3.684062 42 H 8.880975 4.509914 2.595691 5.985036 6.027204 43 H 7.355696 2.558905 4.512865 5.762481 5.393349 44 H 4.124460 2.311251 6.104769 3.362980 2.074409 45 H 3.460561 3.835986 6.737296 2.730094 2.041768 46 H 4.225133 4.648973 5.544247 2.590450 5.127826 47 H 3.521558 4.385088 6.631425 3.926340 5.936539 48 H 4.645040 3.482842 4.929888 3.325333 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383817 6.348827 0.000000 9 N 9.029093 11.077036 7.618972 0.000000 10 C 1.321310 1.358097 5.657649 9.762107 0.000000 11 C 2.204519 1.319945 5.597111 11.187985 2.084516 12 C 2.424592 3.593499 3.340508 9.959587 3.461156 13 C 3.273221 4.333057 2.940469 9.943087 4.231074 14 C 4.589386 5.835223 2.469041 10.024013 5.680774 15 C 5.696764 6.822402 3.159797 10.332133 6.695200 16 C 4.677199 6.377213 1.303263 8.881317 5.934400 17 C 5.943369 7.970633 2.304699 7.761208 7.263681 18 C 5.150912 7.275411 1.375945 6.857771 6.449171 19 C 8.095803 10.207911 6.473312 1.162879 8.917739 20 C 5.511319 7.742272 2.454619 5.390908 6.720174 21 C 6.393222 8.655092 3.724013 4.831617 7.565428 22 C 7.106673 9.356601 4.867429 3.508648 8.162083 23 C 7.044803 9.230730 5.076137 2.592529 7.992440 24 C 6.250264 8.375620 4.238423 3.511323 7.190672 25 C 5.433352 7.592246 2.857609 4.834383 6.514196 26 C 3.988640 4.244573 4.400544 11.270061 4.569798 27 C 4.324948 4.252573 5.167486 11.428361 4.621467 28 C 5.398135 4.793346 6.522823 12.739971 5.448422 29 C 6.099677 5.293833 7.193017 13.832573 6.152257 30 C 5.866559 5.283109 6.667068 13.710862 6.112854 31 C 4.880964 4.781070 5.333737 12.494650 5.373833 32 H 2.099694 2.149602 6.274288 9.437138 1.081367 33 H 3.231972 2.148492 6.090120 12.139939 3.144864 34 H 3.182522 4.908106 1.902351 8.094362 4.277829 35 H 5.081585 6.101705 3.318345 10.928127 6.122464 36 H 6.804422 8.862800 3.348067 7.720365 8.114234 37 H 6.752532 8.984346 4.064764 5.637616 7.959226 38 H 7.925785 10.163837 5.828665 3.486416 8.952588 39 H 6.529208 8.520022 4.881248 3.491906 7.336560 40 H 5.057422 7.088018 2.508655 5.651563 6.104522 41 H 4.100115 4.290290 4.914600 10.616402 4.393603 42 H 7.039248 6.003043 8.269765 14.831893 6.964426 43 H 6.670864 5.986907 7.427306 14.625825 6.902130 44 H 3.257205 3.977302 4.061082 10.898568 4.124785 45 H 2.509430 4.196488 2.737837 9.140762 3.748453 46 H 5.573921 6.819367 2.963677 9.587276 6.547154 47 H 6.605472 7.829787 3.475018 10.541219 7.670729 48 H 6.033846 6.809997 4.161057 11.277622 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313949 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406632 2.952256 2.506222 1.501652 2.481448 17 C 7.152559 4.730143 4.783374 3.914721 4.694306 18 C 6.595212 4.327880 4.230244 3.663203 4.348721 19 C 10.230342 8.882772 8.860131 8.893530 9.232952 20 C 7.284060 5.294500 5.230217 4.917837 5.467512 21 C 8.259689 6.318172 6.466210 6.131144 6.767433 22 C 9.124369 7.394774 7.527890 7.325640 7.875342 23 C 9.120617 7.595176 7.562614 7.517963 7.907174 24 C 8.244792 6.768545 6.539480 6.571779 6.834367 25 C 7.283721 5.577584 5.289801 5.211594 5.526842 26 C 3.187780 2.501882 1.520215 2.534914 3.003671 27 C 3.530553 3.554585 2.528350 3.632796 3.691468 28 C 4.168900 4.687581 3.803897 4.786315 4.704178 29 C 4.503646 5.044318 4.345678 5.136569 5.145631 30 C 4.233931 4.364592 3.844057 4.426538 4.674104 31 C 3.585347 3.091979 2.557174 3.118694 3.630329 32 H 3.128483 4.447562 5.156850 6.582596 7.538695 33 H 1.080761 2.852962 3.508399 4.808385 5.814938 34 H 4.295599 2.645910 1.921543 2.493250 3.074584 35 H 4.885647 2.750799 2.170793 1.093454 2.159325 36 H 8.073328 5.684205 5.842365 4.953422 5.699927 37 H 8.504885 6.461443 6.755458 6.299467 7.055880 38 H 9.957994 8.250085 8.488242 8.260476 8.862087 39 H 8.496057 7.238759 6.887880 7.048135 7.168466 40 H 6.745978 5.109849 4.582107 4.582230 4.738093 41 H 3.809760 3.794614 2.720034 3.876126 3.841093 42 H 5.328233 6.089083 5.429933 6.190919 6.118175 43 H 4.911568 5.047598 4.693958 5.099724 5.387775 44 H 2.743727 1.090947 2.192590 2.822935 4.235050 45 H 3.313023 1.091353 2.182443 2.746396 4.181840 46 H 5.960955 4.205223 2.766985 2.164609 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033517 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423868 23 C 6.315176 5.207085 4.265266 1.429652 2.798386 24 C 5.530779 4.942126 3.759571 2.452700 2.423958 25 C 4.146938 3.759789 2.481439 3.719218 1.402340 26 C 3.850661 6.217948 5.720222 10.217206 6.712439 27 C 4.871201 7.219543 6.525792 10.442680 7.322248 28 C 6.131966 8.520188 7.885136 11.776860 8.707320 29 C 6.577224 8.976021 8.528785 12.829394 9.503759 30 C 5.863392 8.196853 7.934522 12.654996 9.048683 31 C 4.511670 6.824612 6.573913 11.416462 7.715002 32 H 6.717552 7.858954 6.955245 8.688565 7.011033 33 H 5.681826 7.573849 7.147669 11.152994 7.986325 34 H 2.438421 4.158141 3.134367 7.031793 3.726186 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611135 2.940843 37 H 4.824672 2.748182 2.727459 4.585514 2.162159 38 H 6.863879 5.080324 4.649582 2.670627 3.409378 39 H 6.174066 5.881997 4.631239 2.673055 3.409293 40 H 3.762715 4.024650 2.679260 4.596060 2.151553 41 H 4.892628 7.118906 6.249186 9.674092 6.856977 42 H 7.645509 10.047783 9.609152 13.845687 10.576905 43 H 6.507028 8.756776 8.636387 13.551739 9.826343 44 H 3.372593 5.092159 4.961933 9.806329 6.069308 45 H 2.548816 3.861775 3.477723 8.049286 4.410259 46 H 2.756493 4.803656 4.175083 8.525110 5.056944 47 H 2.704897 4.535595 4.423418 9.433443 5.598568 48 H 3.435120 5.728407 5.400111 10.195719 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973706 9.007534 8.961581 7.862384 6.660569 27 C 8.639119 9.535577 9.288871 8.078758 7.007705 28 C 10.025482 10.920453 10.649298 9.419010 8.374439 29 C 10.786249 11.782313 11.638442 10.462444 9.334684 30 C 10.268256 11.367141 11.386867 10.303476 9.083371 31 C 8.911370 10.036429 10.117921 9.085125 7.830579 32 H 7.761380 8.185128 7.909299 7.165236 6.686209 33 H 8.994864 9.944492 9.993473 9.095127 8.052702 34 H 5.046303 5.933749 5.780070 4.672043 3.486342 35 H 6.797125 8.063769 8.385360 7.525357 6.151712 36 H 2.940128 4.261125 5.278179 5.287459 4.288015 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190134 8.970344 8.591794 7.330654 6.363160 42 H 11.865137 12.848915 12.675957 11.480423 10.375958 43 H 10.999966 12.151711 12.254730 11.216868 9.963325 44 H 7.014816 8.169429 8.490484 7.730051 6.501707 45 H 5.329007 6.429443 6.741467 6.042640 4.859342 46 H 6.421427 7.399881 7.262366 6.094691 4.867621 47 H 6.813360 7.961423 8.092903 7.109030 5.797961 48 H 7.821816 8.914311 8.894371 7.769374 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541929 5.454297 6.250330 7.045530 7.114169 33 H 3.003858 3.439689 3.809138 3.825684 3.427341 34 H 3.193489 3.610491 4.997586 5.877847 5.633200 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272074 8.294955 9.591125 10.017102 9.193426 37 H 8.274145 9.081153 10.453911 11.100036 10.457214 38 H 9.982887 10.554092 11.939658 12.772518 12.313086 39 H 8.090903 8.121522 9.406859 10.543312 10.526789 40 H 5.850912 6.085955 7.431143 8.438530 8.276109 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166067 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726533 3.959727 4.887286 4.937919 4.012284 45 H 3.452595 4.467016 5.684714 6.104646 5.407507 46 H 3.330281 3.687995 4.792466 5.498567 5.264552 47 H 4.011965 4.752239 5.686140 6.010543 5.442431 48 H 2.666320 3.208605 3.972331 4.292074 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413220 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904163 4.871770 0.000000 35 H 2.818477 7.099685 4.746425 3.496033 0.000000 36 H 7.823061 8.658668 8.503179 5.196757 5.216680 37 H 9.077246 8.223346 9.177879 5.574792 6.812895 38 H 10.968033 8.931059 10.784738 6.955764 8.937264 39 H 9.386381 7.220522 9.367297 4.969314 8.062798 40 H 7.080921 6.347702 7.469368 2.716959 5.603339 41 H 3.370826 5.078899 4.003739 3.170883 4.529639 42 H 3.392104 7.810207 4.588062 6.932724 6.068787 43 H 2.137154 7.923264 3.976933 6.554193 4.568838 44 H 2.783451 5.160957 2.709677 3.634154 2.581679 45 H 4.090475 4.596333 3.803752 2.544771 3.047870 46 H 4.263420 7.280267 6.127755 2.638594 3.063296 47 H 4.439475 8.510898 6.752210 3.891689 2.521595 48 H 3.086877 7.768242 5.615349 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326254 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301512 4.961917 4.303815 0.000000 40 H 4.753764 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743685 10.009840 7.271422 5.399513 42 H 11.085378 12.184595 13.843429 11.519471 9.460405 43 H 9.704460 11.105246 13.066669 11.492382 9.196648 44 H 5.979337 7.016351 8.971297 8.255909 6.075124 45 H 4.761609 5.418972 7.242078 6.629260 4.570268 46 H 5.819875 6.867586 8.431886 6.314222 3.971975 47 H 5.435442 7.015260 8.902937 7.514338 5.115242 48 H 6.733482 8.114480 9.912032 8.024159 5.638469 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933769 4.492470 0.000000 45 H 4.541884 7.159917 6.058755 1.774487 0.000000 46 H 3.526081 6.463855 6.099978 4.760915 4.392312 47 H 4.919926 6.935400 6.024058 4.927448 4.838893 48 H 3.562828 5.198342 4.597865 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696344355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152574970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3037 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3110 1493. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000151 -0.000003308 -0.000002183 2 9 -0.000000503 -0.000001512 -0.000000757 3 9 0.000002438 0.000003098 0.000001598 4 8 0.000000754 0.000000694 0.000000504 5 7 -0.000002206 0.000000778 0.000000922 6 7 -0.000002170 0.000001387 0.000001977 7 7 -0.000003039 0.000002259 0.000002432 8 7 0.000000338 -0.000000876 -0.000001065 9 7 -0.000000271 0.000001645 0.000001233 10 6 -0.000002860 0.000002433 0.000002205 11 6 -0.000002148 0.000001613 0.000001402 12 6 -0.000001647 -0.000000572 0.000000069 13 6 0.000000121 -0.000000117 -0.000000128 14 6 0.000000923 -0.000001266 -0.000001056 15 6 0.000002558 -0.000001038 -0.000001374 16 6 0.000000451 -0.000001623 -0.000001429 17 6 -0.000000547 -0.000002817 -0.000001886 18 6 -0.000000324 -0.000001625 -0.000000829 19 6 -0.000000286 0.000001135 0.000000788 20 6 -0.000000179 -0.000000894 -0.000000680 21 6 -0.000000970 -0.000001454 -0.000000570 22 6 -0.000000960 -0.000000796 -0.000000254 23 6 -0.000000269 0.000000443 0.000000361 24 6 0.000000662 0.000000906 0.000000582 25 6 0.000000743 0.000000227 0.000000037 26 6 0.000000546 0.000000352 0.000000232 27 6 0.000001549 0.000001553 0.000000545 28 6 0.000001671 0.000002090 0.000000777 29 6 0.000001513 0.000001149 0.000000596 30 6 0.000000916 0.000000026 -0.000000332 31 6 0.000000499 -0.000000389 -0.000000513 32 1 -0.000003234 0.000003115 0.000002998 33 1 -0.000002241 0.000000903 0.000001259 34 1 0.000000630 0.000000487 0.000000284 35 1 0.000000449 -0.000001958 -0.000001532 36 1 -0.000000920 -0.000003526 -0.000002265 37 1 -0.000001700 -0.000002306 -0.000001185 38 1 -0.000001698 -0.000001141 -0.000000428 39 1 0.000001226 0.000001857 0.000000970 40 1 0.000001301 0.000000660 0.000000058 41 1 0.000001704 0.000002103 0.000001071 42 1 0.000001755 0.000001555 0.000000750 43 1 0.000000452 -0.000000573 -0.000000484 44 1 -0.000001907 -0.000000956 -0.000000302 45 1 -0.000001829 -0.000000701 -0.000000024 46 1 0.000002954 -0.000000332 -0.000000974 47 1 0.000002986 -0.000001888 -0.000002080 48 1 0.000002917 -0.000000797 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003526 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000067 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= 6.73D-11 DEPred=-7.17D-12 R=-9.39D+00 Trust test=-9.39D+00 RLast= 4.60D-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 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-4.37809944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 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0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.514735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974792 6.693971 2 9 0 -2.038125 10.787587 2.824720 3 9 0 2.440939 9.512463 0.035162 4 8 0 1.047966 8.396767 4.481098 5 7 0 1.087951 11.138984 5.108307 6 7 0 2.083368 10.848631 5.971069 7 7 0 2.747615 12.428223 4.491599 8 7 0 -0.526357 7.362088 6.472250 9 7 0 3.815195 4.285621 11.925233 10 6 0 3.051665 11.648965 5.561524 11 6 0 1.503447 12.072348 4.231495 12 6 0 -0.148074 10.400036 5.135556 13 6 0 -0.088706 9.166190 4.191894 14 6 0 -1.387573 8.313195 4.362779 15 6 0 -1.368406 7.090121 3.438880 16 6 0 -1.515884 7.867165 5.790908 17 6 0 -2.201040 7.295009 8.054203 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019301 4.756727 11.220322 20 6 0 0.115067 6.461040 8.663561 21 6 0 -0.087286 6.431106 10.051186 22 6 0 0.859974 5.870671 10.893296 23 6 0 2.038729 5.334193 10.354923 24 6 0 2.256675 5.368011 8.970773 25 6 0 1.300303 5.927613 8.137035 26 6 0 0.048404 9.649375 2.757046 27 6 0 1.189587 9.340262 2.017445 28 6 0 1.330593 9.824672 0.724672 29 6 0 0.366467 10.621251 0.122431 30 6 0 -0.777358 10.936648 0.850036 31 6 0 -0.915589 10.450052 2.140772 32 1 0 4.011468 11.675324 6.058955 33 1 0 0.873589 12.455470 3.441217 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246652 8.942988 4.115822 36 1 0 -2.738719 7.101018 8.971620 37 1 0 -0.983930 6.867202 10.480748 38 1 0 0.701010 5.852538 11.966629 39 1 0 3.171271 4.953744 8.558872 40 1 0 1.460932 5.950269 7.064517 41 1 0 1.965238 8.729723 2.462904 42 1 0 0.512646 10.983703 -0.889365 43 1 0 -1.563616 11.555348 0.430272 44 1 0 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6.290639 9.527334 4.953482 5.854222 18 C 2.542637 6.303954 8.767377 4.042034 5.266846 19 C 8.187103 11.508039 12.167963 7.909057 9.045444 20 C 3.981206 7.579400 9.442993 4.702162 5.955627 21 C 4.702655 8.660630 10.779954 6.014856 6.926569 22 C 6.077075 9.883166 11.561192 6.894402 7.827720 23 C 6.762003 10.152054 11.140789 6.697968 7.882040 24 C 6.290518 9.251544 9.851678 5.549010 7.041924 25 C 4.973161 7.936318 8.932667 4.418854 6.031308 26 C 5.250955 2.377753 3.626516 2.353829 2.971198 27 C 6.422948 3.628301 2.350528 2.641936 3.577591 28 C 7.600969 4.084809 1.343788 4.028589 4.582853 29 C 7.841916 3.621063 2.353818 4.940724 5.064341 30 C 6.917147 2.347579 3.612445 4.792433 4.653298 31 C 5.584532 1.357130 4.071725 3.680850 3.646239 32 H 7.950030 6.917075 6.590190 4.692644 3.120632 33 H 6.755092 3.411742 4.766454 4.193427 2.135012 34 H 4.103582 4.773860 5.744247 0.976776 3.184118 35 H 2.854103 2.261189 6.240962 3.359508 4.114244 36 H 2.453039 7.201806 10.606800 6.015209 6.773017 37 H 4.428905 8.665767 11.306520 6.516438 7.169655 38 H 6.780368 10.743932 12.600885 7.913700 8.667919 39 H 7.116239 9.698042 9.693757 5.743785 7.382670 40 H 4.909277 7.322495 7.941126 3.581891 5.557755 41 H 6.564037 4.515820 2.594784 2.241731 3.684064 42 H 8.880976 4.509914 2.595691 5.985039 6.027201 43 H 7.355697 2.558906 4.512865 5.762482 5.393345 44 H 4.124476 2.311243 6.104765 3.362981 2.074409 45 H 3.460576 3.835980 6.737297 2.730096 2.041769 46 H 4.225124 4.648969 5.544247 2.590450 5.127828 47 H 3.521544 4.385083 6.631425 3.926340 5.936539 48 H 4.645032 3.482838 4.929888 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383814 6.348826 0.000000 9 N 9.029086 11.077030 7.618973 0.000000 10 C 1.321310 1.358097 5.657647 9.762101 0.000000 11 C 2.204519 1.319944 5.597110 11.187980 2.084516 12 C 2.424593 3.593499 3.340505 9.959582 3.461156 13 C 3.273221 4.333058 2.940467 9.943085 4.231074 14 C 4.589386 5.835223 2.469042 10.024014 5.680773 15 C 5.696764 6.822402 3.159802 10.332140 6.695200 16 C 4.677201 6.377215 1.303263 8.881318 5.934402 17 C 5.943385 7.970647 2.304699 7.761209 7.263697 18 C 5.150920 7.275418 1.375945 6.857772 6.449178 19 C 8.095797 10.207907 6.473313 1.162879 8.917734 20 C 5.511322 7.742276 2.454619 5.390909 6.720179 21 C 6.393248 8.655119 3.724016 4.831617 7.565456 22 C 7.106694 9.356623 4.867431 3.508648 8.162106 23 C 7.044799 9.230728 5.076138 2.592529 7.992438 24 C 6.250236 8.375596 4.238422 3.511323 7.190644 25 C 5.433325 7.592223 2.857607 4.834383 6.514169 26 C 3.988638 4.244573 4.400542 11.270059 4.569795 27 C 4.324946 4.252574 5.167487 11.428362 4.621465 28 C 5.398133 4.793346 6.522824 12.739972 5.448419 29 C 6.099673 5.293831 7.193016 13.832573 6.152253 30 C 5.866555 5.283106 6.667066 13.710860 6.112849 31 C 4.880961 4.781067 5.333735 12.494647 5.373829 32 H 2.099694 2.149602 6.274286 9.437131 1.081367 33 H 3.231973 2.148492 6.090119 12.139935 3.144864 34 H 3.182519 4.908106 1.902350 8.094359 4.277827 35 H 5.081583 6.101703 3.318345 10.928127 6.122461 36 H 6.804442 8.862819 3.348067 7.720368 8.114254 37 H 6.752578 8.984392 4.064768 5.637615 7.959275 38 H 7.925819 10.163872 5.828668 3.486415 8.952626 39 H 6.529162 8.519978 4.881246 3.491907 7.336510 40 H 5.057372 7.087972 2.508652 5.651563 6.104470 41 H 4.100115 4.290293 4.914603 10.616405 4.393602 42 H 7.039244 6.003040 8.269764 14.831893 6.964421 43 H 6.670859 5.986902 7.427304 14.625822 6.902125 44 H 3.257206 3.977300 4.061080 10.898564 4.124785 45 H 2.509433 4.196489 2.737834 9.140758 3.748455 46 H 5.573922 6.819370 2.963684 9.587286 6.547156 47 H 6.605473 7.829787 3.475023 10.541228 7.670729 48 H 6.033845 6.809997 4.161062 11.277630 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152572 4.730154 4.783378 3.914721 4.694301 18 C 6.595218 4.327884 4.230246 3.663204 4.348722 19 C 10.230338 8.882768 8.860129 8.893531 9.232959 20 C 7.284064 5.294501 5.230217 4.917838 5.467515 21 C 8.259712 6.318189 6.466220 6.131148 6.767434 22 C 9.124387 7.394787 7.527897 7.325643 7.875344 23 C 9.120615 7.595173 7.562613 7.517965 7.907180 24 C 8.244770 6.768528 6.539470 6.571778 6.834377 25 C 7.283700 5.577566 5.289789 5.211592 5.526852 26 C 3.187781 2.501881 1.520215 2.534914 3.003670 27 C 3.530556 3.554585 2.528351 3.632797 3.691468 28 C 4.168901 4.687579 3.803897 4.786315 4.704178 29 C 4.503645 5.044316 4.345677 5.136568 5.145629 30 C 4.233929 4.364589 3.844057 4.426537 4.674101 31 C 3.585346 3.091976 2.557173 3.118692 3.630326 32 H 3.128483 4.447563 5.156849 6.582596 7.538695 33 H 1.080761 2.852962 3.508403 4.808386 5.814939 34 H 4.295600 2.645909 1.921543 2.493253 3.074590 35 H 4.885645 2.750796 2.170792 1.093455 2.159325 36 H 8.073344 5.684219 5.842370 4.953421 5.699920 37 H 8.504926 6.461474 6.755477 6.299474 7.055878 38 H 9.958024 8.250105 8.488254 8.260481 8.862087 39 H 8.496019 7.238731 6.887863 7.048132 7.168478 40 H 6.745938 5.109816 4.582084 4.582226 4.738107 41 H 3.809765 3.794615 2.720036 3.876127 3.841094 42 H 5.328231 6.089080 5.429933 6.190918 6.118174 43 H 4.911564 5.047594 4.693957 5.099722 5.387772 44 H 2.743724 1.090947 2.192590 2.822934 4.235047 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960958 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715212 3.508133 2.174146 1.093167 48 H 5.768579 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217205 6.712439 27 C 4.871202 7.219547 6.525796 10.442681 7.322251 28 C 6.131966 8.520191 7.885139 11.776861 8.707323 29 C 6.577223 8.976023 8.528787 12.829394 9.503760 30 C 5.863391 8.196855 7.934522 12.654994 9.048682 31 C 4.511668 6.824614 6.573913 11.416459 7.715001 32 H 6.717554 7.858971 6.955253 8.688560 7.011038 33 H 5.681828 7.573860 7.147674 11.152991 7.986327 34 H 2.438422 4.158145 3.134368 7.031790 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748180 2.727460 4.585513 2.162159 38 H 6.863882 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118911 6.249191 9.674095 6.856982 42 H 7.645508 10.047784 9.609154 13.845688 10.576906 43 H 6.507026 8.756776 8.636387 13.551736 9.826342 44 H 3.372594 5.092171 4.961938 9.806325 6.069310 45 H 2.548817 3.861789 3.477729 8.049283 4.410262 46 H 2.756492 4.803651 4.175086 8.525119 5.056949 47 H 2.704896 4.535586 4.423418 9.433452 5.598572 48 H 3.435119 5.728402 5.400113 10.195726 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007542 8.961580 7.862375 6.660559 27 C 8.639131 9.535588 9.288873 8.078751 7.007696 28 C 10.025494 10.920463 10.649300 9.419004 8.374432 29 C 10.786259 11.782321 11.638442 10.462436 9.334676 30 C 10.268265 11.367148 11.386866 10.303467 9.083362 31 C 8.911378 10.036435 10.117919 9.085115 7.830569 32 H 7.761411 8.185154 7.909297 7.165205 6.686180 33 H 8.994884 9.944508 9.993471 9.095108 8.052684 34 H 5.046311 5.933755 5.780068 4.672031 3.486328 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190148 8.970356 8.591797 7.330648 6.363153 42 H 11.865147 12.848924 12.675958 11.480416 10.375951 43 H 10.999973 12.151717 12.254728 11.216859 9.963315 44 H 7.014833 8.169442 8.490482 7.730035 6.501692 45 H 5.329025 6.429457 6.741465 6.042623 4.859324 46 H 6.421428 7.399885 7.262374 6.094703 4.867633 47 H 6.813356 7.961422 8.092911 7.109045 5.797976 48 H 7.821818 8.914314 8.894377 7.769382 6.492917 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386320 32 H 5.541926 5.454294 6.250326 7.045525 7.114164 33 H 3.003862 3.439695 3.809142 3.825686 3.427341 34 H 3.193491 3.610494 4.997589 5.877849 5.633202 35 H 2.759083 4.045832 5.007390 5.058867 4.098642 36 H 7.272077 8.294959 9.591128 10.017104 9.193428 37 H 8.274163 9.081173 10.453931 11.100054 10.457231 38 H 9.982899 10.554107 11.939674 12.772532 12.313098 39 H 8.090886 8.121507 9.406844 10.543296 10.526773 40 H 5.850892 6.085936 7.431126 8.438513 8.276092 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959724 4.887283 4.937914 4.012277 45 H 3.452594 4.467017 5.684714 6.104645 5.407504 46 H 3.330279 3.687995 4.792466 5.498565 5.264550 47 H 4.011964 4.752239 5.686139 6.010541 5.442428 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985635 4.160224 0.000000 34 H 4.430154 4.904159 4.871772 0.000000 35 H 2.818474 7.099683 4.746423 3.496034 0.000000 36 H 7.823063 8.658690 8.503193 5.196761 5.216680 37 H 9.077262 8.223399 9.177915 5.574807 6.812902 38 H 10.968044 8.931101 10.784765 6.955773 8.937268 39 H 9.386364 7.220467 9.367264 4.969296 8.062794 40 H 7.080902 6.347648 7.469332 2.716931 5.603334 41 H 3.370826 5.078898 4.003746 3.170888 4.529640 42 H 3.392104 7.810201 4.588062 6.932726 6.068785 43 H 2.137154 7.923259 3.976930 6.554194 4.568835 44 H 2.783446 5.160957 2.709673 3.634153 2.581676 45 H 4.090472 4.596335 3.803751 2.544770 3.047867 46 H 4.263417 7.280269 6.127758 2.638601 3.063296 47 H 4.439472 8.510898 6.752210 3.891694 2.521596 48 H 3.086874 7.768241 5.615350 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480205 0.000000 41 H 8.194100 8.743706 10.009858 7.271407 5.399494 42 H 11.085380 12.184613 13.843443 11.519456 9.460389 43 H 9.704461 11.105261 13.066679 11.492366 9.196631 44 H 5.979352 7.016382 8.971317 8.255884 6.075095 45 H 4.761625 5.419006 7.242099 6.629233 4.570236 46 H 5.819869 6.867585 8.431888 6.314238 3.971993 47 H 5.435430 7.015250 8.902932 7.514359 5.115266 48 H 6.733476 8.114481 9.912034 8.024170 5.638480 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933763 4.492463 0.000000 45 H 4.541887 7.159915 6.058750 1.774487 0.000000 46 H 3.526083 6.463853 6.099975 4.760914 4.392314 47 H 4.919927 6.935398 6.024054 4.927445 4.838893 48 H 3.562830 5.198341 4.597862 4.426217 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695467097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151697774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3584 3419. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2351 79. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000305 -0.000003212 -0.000002197 2 9 -0.000000439 -0.000001465 -0.000001078 3 9 0.000002503 0.000003095 0.000001547 4 8 0.000000715 0.000001044 0.000000267 5 7 -0.000002177 0.000000760 0.000001081 6 7 -0.000002384 0.000001410 0.000001485 7 7 -0.000002879 0.000002353 0.000002366 8 7 0.000000521 -0.000001050 -0.000000725 9 7 -0.000000256 0.000001651 0.000001235 10 6 -0.000002838 0.000002442 0.000002488 11 6 -0.000002376 0.000001236 0.000001546 12 6 -0.000001401 -0.000000301 0.000000130 13 6 0.000000274 -0.000000077 -0.000000060 14 6 0.000000866 -0.000001304 -0.000001112 15 6 0.000002510 -0.000001094 -0.000001383 16 6 0.000000224 -0.000001796 -0.000001251 17 6 -0.000000538 -0.000002845 -0.000001882 18 6 -0.000000127 -0.000001584 -0.000001160 19 6 -0.000000402 0.000001175 0.000000699 20 6 -0.000000163 -0.000000901 -0.000000563 21 6 -0.000000999 -0.000001405 -0.000000694 22 6 -0.000000935 -0.000000785 -0.000000329 23 6 -0.000000171 0.000000397 0.000000413 24 6 0.000000590 0.000000912 0.000000606 25 6 0.000000688 0.000000223 0.000000001 26 6 0.000000798 0.000000313 0.000000095 27 6 0.000001383 0.000001512 0.000000787 28 6 0.000001870 0.000001911 0.000000896 29 6 0.000001444 0.000001237 0.000000499 30 6 0.000000667 0.000000053 -0.000000109 31 6 0.000000408 -0.000000351 -0.000000415 32 1 -0.000003152 0.000003145 0.000003017 33 1 -0.000002247 0.000000928 0.000001208 34 1 0.000000495 0.000000523 0.000000190 35 1 0.000000483 -0.000002047 -0.000001500 36 1 -0.000000916 -0.000003514 -0.000002235 37 1 -0.000001658 -0.000002274 -0.000001220 38 1 -0.000001695 -0.000001107 -0.000000389 39 1 0.000001216 0.000001828 0.000000964 40 1 0.000001265 0.000000637 0.000000132 41 1 0.000001698 0.000002116 0.000001092 42 1 0.000001786 0.000001587 0.000000642 43 1 0.000000441 -0.000000565 -0.000000504 44 1 -0.000001853 -0.000001063 -0.000000196 45 1 -0.000001800 -0.000000727 -0.000000044 46 1 0.000002957 -0.000000318 -0.000000965 47 1 0.000002994 -0.000001896 -0.000002084 48 1 0.000002914 -0.000000805 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000053 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= -9.09D-12 DEPred=-8.51D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.32902177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-7.174543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996081 7.974802 6.693975 2 9 0 -2.038129 10.787583 2.824712 3 9 0 2.440948 9.512469 0.035171 4 8 0 1.047967 8.396773 4.481100 5 7 0 1.087942 11.138988 5.108309 6 7 0 2.083358 10.848640 5.971073 7 7 0 2.747603 12.428231 4.491603 8 7 0 -0.526357 7.362082 6.472247 9 7 0 3.815193 4.285609 11.925227 10 6 0 3.051653 11.648977 5.561530 11 6 0 1.503438 12.072352 4.231497 12 6 0 -0.148080 10.400036 5.135558 13 6 0 -0.088708 9.166192 4.191894 14 6 0 -1.387573 8.313192 4.362777 15 6 0 -1.368398 7.090116 3.438880 16 6 0 -1.515884 7.867163 5.790906 17 6 0 -2.201035 7.295019 8.054206 18 6 0 -0.886083 7.039123 7.760470 19 6 0 3.019299 4.756717 11.220316 20 6 0 0.115069 6.461039 8.663559 21 6 0 -0.087272 6.431129 10.051186 22 6 0 0.859988 5.870691 10.893295 23 6 0 2.038728 5.334186 10.354919 24 6 0 2.256662 5.367981 8.970766 25 6 0 1.300291 5.927585 8.137029 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189590 9.340266 2.017450 28 6 0 1.330599 9.824675 0.724677 29 6 0 0.366473 10.621251 0.122431 30 6 0 -0.777355 10.936645 0.850033 31 6 0 -0.915589 10.450051 2.140769 32 1 0 4.011455 11.675339 6.058963 33 1 0 0.873580 12.455470 3.441216 34 1 0 0.878917 7.970454 5.343519 35 1 0 -2.246654 8.942980 4.115818 36 1 0 -2.738712 7.101034 8.971626 37 1 0 -0.983905 6.867246 10.480750 38 1 0 0.701034 5.852577 11.966630 39 1 0 3.171247 4.953693 8.558863 40 1 0 1.460910 5.950224 7.064510 41 1 0 1.965242 8.729730 2.462912 42 1 0 0.512654 10.983702 -0.889364 43 1 0 -1.563613 11.555343 0.430265 44 1 0 -0.969566 11.061133 4.855777 45 1 0 -0.295173 10.072931 6.166294 46 1 0 -0.483386 6.483232 3.642201 47 1 0 -2.259508 6.476099 3.593537 48 1 0 -1.340540 7.402889 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629168 4.240706 4.790769 0.000000 5 N 5.404226 3.887239 5.496629 2.813314 0.000000 6 N 5.880666 5.185554 6.094929 3.050197 1.348895 7 N 7.594299 5.326677 5.334369 4.375103 2.190194 8 N 2.554237 5.227239 7.407092 2.741121 4.327968 9 N 9.347171 12.623645 13.060706 8.942831 10.043758 10 C 7.166386 5.842778 5.956365 3.969750 2.078860 11 C 6.565012 4.021488 5.004107 3.712093 1.346330 12 C 4.052349 3.010396 5.788333 2.423202 1.440328 13 C 4.016545 2.880684 4.878260 1.402738 2.473105 14 C 2.852418 2.985211 5.901188 2.439844 3.830028 15 C 3.745353 3.807493 5.653684 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927356 4.236826 17 C 1.715935 6.290640 9.527330 4.953480 5.854211 18 C 2.542637 6.303957 8.767373 4.042033 5.266843 19 C 8.187102 11.508045 12.167956 7.909058 9.045450 20 C 3.981205 7.579405 9.442988 4.702162 5.955627 21 C 4.702655 8.660628 10.779941 6.014847 6.926551 22 C 6.077075 9.883165 11.561179 6.894394 7.827706 23 C 6.762002 10.152060 11.140782 6.697969 7.882045 24 C 6.290517 9.251557 9.851680 5.549020 7.041946 25 C 4.973160 7.936331 8.932670 4.418865 6.031331 26 C 5.250952 2.377754 3.626516 2.353827 2.971198 27 C 6.422945 3.628302 2.350528 2.641933 3.577589 28 C 7.600968 4.084810 1.343788 4.028586 4.582852 29 C 7.841916 3.621063 2.353818 4.940722 5.064341 30 C 6.917146 2.347579 3.612445 4.792432 4.653299 31 C 5.584531 1.357130 4.071725 3.680850 3.646240 32 H 7.950018 6.917078 6.590188 4.692644 3.120632 33 H 6.755080 3.411741 4.766450 4.193423 2.135012 34 H 4.103579 4.773863 5.744242 0.976776 3.184121 35 H 2.854102 2.261194 6.240962 3.359509 4.114246 36 H 2.453040 7.201806 10.606796 6.015205 6.773003 37 H 4.428905 8.665757 11.306500 6.516422 7.169620 38 H 6.780368 10.743927 12.600866 7.913688 8.667895 39 H 7.116238 9.698060 9.693766 5.743802 7.382707 40 H 4.909275 7.322513 7.941137 3.581916 5.557796 41 H 6.564033 4.515821 2.594784 2.241726 3.684061 42 H 8.880976 4.509914 2.595691 5.985036 6.027201 43 H 7.355698 2.558905 4.512865 5.762481 5.393347 44 H 4.124460 2.311251 6.104770 3.362980 2.074409 45 H 3.460563 3.835987 6.737296 2.730093 2.041768 46 H 4.225132 4.648973 5.544246 2.590450 5.127827 47 H 3.521557 4.385088 6.631425 3.926340 5.936539 48 H 4.645039 3.482841 4.929889 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348829 0.000000 9 N 9.029096 11.077040 7.618972 0.000000 10 C 1.321310 1.358097 5.657652 9.762111 0.000000 11 C 2.204519 1.319944 5.597112 11.187987 2.084516 12 C 2.424593 3.593499 3.340508 9.959586 3.461156 13 C 3.273222 4.333057 2.940469 9.943086 4.231075 14 C 4.589387 5.835223 2.469041 10.024013 5.680774 15 C 5.696764 6.822402 3.159797 10.332132 6.695201 16 C 4.677201 6.377214 1.303263 8.881317 5.934402 17 C 5.943374 7.970636 2.304699 7.761208 7.263685 18 C 5.150916 7.275414 1.375945 6.857771 6.449175 19 C 8.095805 10.207915 6.473312 1.162879 8.917744 20 C 5.511323 7.742276 2.454619 5.390908 6.720179 21 C 6.393228 8.655098 3.724014 4.831616 7.565434 22 C 7.106678 9.356607 4.867429 3.508647 8.162089 23 C 7.044806 9.230734 5.076137 2.592529 7.992445 24 C 6.250265 8.375623 4.238423 3.511323 7.190675 25 C 5.433354 7.592248 2.857608 4.834383 6.514198 26 C 3.988638 4.244572 4.400543 11.270059 4.569796 27 C 4.324945 4.252572 5.167485 11.428359 4.621464 28 C 5.398132 4.793343 6.522823 12.739968 5.448418 29 C 6.099673 5.293828 7.193016 13.832571 6.152253 30 C 5.866556 5.283105 6.667068 13.710861 6.112850 31 C 4.880962 4.781067 5.333737 12.494649 5.373830 32 H 2.099694 2.149602 6.274291 9.437144 1.081367 33 H 3.231972 2.148492 6.090121 12.139941 3.144864 34 H 3.182524 4.908108 1.902350 8.094361 4.277832 35 H 5.081586 6.101704 3.318345 10.928126 6.122463 36 H 6.804427 8.862804 3.348067 7.720366 8.114238 37 H 6.752539 8.984352 4.064764 5.637615 7.959234 38 H 7.925791 10.163843 5.828665 3.486415 8.952596 39 H 6.529208 8.520023 4.881248 3.491906 7.336561 40 H 5.057422 7.088018 2.508655 5.651563 6.104522 41 H 4.100113 4.290290 4.914600 10.616399 4.393601 42 H 7.039244 6.003038 8.269764 14.831890 6.964420 43 H 6.670861 5.986901 7.427306 14.625824 6.902125 44 H 3.257205 3.977301 4.061082 10.898567 4.124785 45 H 2.509431 4.196488 2.737838 9.140761 3.748454 46 H 5.573922 6.819369 2.963678 9.587275 6.547156 47 H 6.605473 7.829787 3.475018 10.541219 7.670730 48 H 6.033846 6.809996 4.161057 11.277622 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406633 2.952256 2.506222 1.501652 2.481448 17 C 7.152562 4.730144 4.783374 3.914721 4.694306 18 C 6.595215 4.327881 4.230244 3.663204 4.348721 19 C 10.230345 8.882771 8.860130 8.893530 9.232951 20 C 7.284063 5.294500 5.230216 4.917837 5.467512 21 C 8.259694 6.318174 6.466210 6.131145 6.767433 22 C 9.124373 7.394776 7.527890 7.325640 7.875342 23 C 9.120620 7.595176 7.562614 7.517963 7.907174 24 C 8.244793 6.768544 6.539479 6.571778 6.834367 25 C 7.283722 5.577582 5.289800 5.211593 5.526842 26 C 3.187779 2.501882 1.520215 2.534915 3.003671 27 C 3.530552 3.554585 2.528350 3.632797 3.691469 28 C 4.168899 4.687580 3.803897 4.786316 4.704178 29 C 4.503643 5.044318 4.345678 5.136570 5.145631 30 C 4.233928 4.364592 3.844057 4.426539 4.674104 31 C 3.585345 3.091979 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156850 6.582597 7.538696 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295601 2.645910 1.921543 2.493250 3.074584 35 H 4.885646 2.750798 2.170793 1.093454 2.159325 36 H 8.073330 5.684206 5.842365 4.953422 5.699926 37 H 8.504890 6.461446 6.755460 6.299468 7.055880 38 H 9.957999 8.250086 8.488242 8.260477 8.862086 39 H 8.496057 7.238757 6.887878 7.048134 7.168466 40 H 6.745978 5.109846 4.582105 4.582229 4.738094 41 H 3.809761 3.794613 2.720034 3.876126 3.841093 42 H 5.328230 6.089083 5.429933 6.190919 6.118175 43 H 4.911564 5.047598 4.693958 5.099724 5.387775 44 H 2.743727 1.090947 2.192590 2.822935 4.235049 45 H 3.313023 1.091353 2.182444 2.746397 4.181840 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727952 6.612043 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228034 0.000000 21 C 4.717320 3.033518 2.501027 3.717701 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798385 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217948 5.720222 10.217205 6.712438 27 C 4.871201 7.219543 6.525792 10.442677 7.322248 28 C 6.131966 8.520188 7.885136 11.776857 8.707320 29 C 6.577224 8.976022 8.528785 12.829392 9.503759 30 C 5.863393 8.196854 7.934523 12.654994 9.048683 31 C 4.511670 6.824613 6.573914 11.416461 7.715002 32 H 6.717555 7.858959 6.955250 8.688571 7.011039 33 H 5.681826 7.573849 7.147670 11.152996 7.986326 34 H 2.438421 4.158141 3.134366 7.031791 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611136 2.940844 37 H 4.824673 2.748183 2.727459 4.585513 2.162159 38 H 6.863879 5.080325 4.649582 2.670627 3.409378 39 H 6.174066 5.881998 4.631239 2.673055 3.409293 40 H 3.762715 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249186 9.674089 6.856976 42 H 7.645509 10.047783 9.609153 13.845685 10.576904 43 H 6.507029 8.756777 8.636388 13.551738 9.826344 44 H 3.372592 5.092159 4.961933 9.806328 6.069308 45 H 2.548817 3.861777 3.477724 8.049285 4.410260 46 H 2.756493 4.803656 4.175084 8.525110 5.056944 47 H 2.704897 4.535595 4.423418 9.433443 5.598568 48 H 3.435119 5.728406 5.400111 10.195718 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973707 9.007534 8.961580 7.862383 6.660568 27 C 8.639119 9.535577 9.288870 8.078756 7.007702 28 C 10.025482 10.920452 10.649296 9.419008 8.374437 29 C 10.786250 11.782312 11.638440 10.462442 9.334682 30 C 10.268258 11.367141 11.386867 10.303475 9.083370 31 C 8.911372 10.036430 10.117921 9.085124 7.830578 32 H 7.761388 8.185136 7.909305 7.165240 6.686213 33 H 8.994867 9.944495 9.993475 9.095127 8.052703 34 H 5.046303 5.933749 5.780069 4.672041 3.486340 35 H 6.797126 8.063769 8.385360 7.525356 6.151712 36 H 2.940129 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190133 8.970343 8.591792 7.330651 6.363157 42 H 11.865137 12.848914 12.675955 11.480421 10.375956 43 H 10.999967 12.151712 12.254730 11.216867 9.963323 44 H 7.014817 8.169429 8.490484 7.730049 6.501706 45 H 5.329009 6.429444 6.741467 6.042638 4.859341 46 H 6.421427 7.399881 7.262366 6.094691 4.867621 47 H 6.813360 7.961422 8.092904 7.109030 5.797962 48 H 7.821816 8.914311 8.894371 7.769374 6.492909 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541927 5.454294 6.250325 7.045524 7.114164 33 H 3.003858 3.439691 3.809139 3.825683 3.427338 34 H 3.193489 3.610490 4.997585 5.877847 5.633200 35 H 2.759085 4.045832 5.007391 5.058870 4.098645 36 H 7.272074 8.294955 9.591125 10.017102 9.193427 37 H 8.274147 9.081154 10.453912 11.100038 10.457217 38 H 9.982887 10.554092 11.939658 12.772518 12.313087 39 H 8.090900 8.121519 9.406855 10.543308 10.526787 40 H 5.850909 6.085952 7.431139 8.438527 8.276107 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959727 4.887287 4.937920 4.012285 45 H 3.452595 4.467016 5.684714 6.104646 5.407507 46 H 3.330281 3.687995 4.792466 5.498566 5.264552 47 H 4.011965 4.752240 5.686140 6.010543 5.442431 48 H 2.666320 3.208605 3.972332 4.292074 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904165 4.871772 0.000000 35 H 2.818478 7.099685 4.746423 3.496033 0.000000 36 H 7.823062 8.658674 8.503180 5.196757 5.216680 37 H 9.077249 8.223356 9.177883 5.574792 6.812896 38 H 10.968035 8.931068 10.784742 6.955763 8.937264 39 H 9.386379 7.220524 9.367296 4.969312 8.062797 40 H 7.080919 6.347704 7.469367 2.716956 5.603338 41 H 3.370826 5.078897 4.003742 3.170883 4.529640 42 H 3.392104 7.810200 4.588060 6.932723 6.068788 43 H 2.137154 7.923259 3.976929 6.554193 4.568839 44 H 2.783452 5.160957 2.709676 3.634154 2.581678 45 H 4.090476 4.596333 3.803752 2.544770 3.047871 46 H 4.263419 7.280269 6.127755 2.638595 3.063296 47 H 4.439475 8.510899 6.752209 3.891689 2.521595 48 H 3.086877 7.768242 5.615348 3.736390 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326255 0.000000 38 H 4.728694 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194094 8.743685 10.009839 7.271418 5.399509 42 H 11.085379 12.184597 13.843429 11.519467 9.460402 43 H 9.704461 11.105249 13.066671 11.492379 9.196646 44 H 5.979337 7.016353 8.971298 8.255907 6.075121 45 H 4.761611 5.418976 7.242079 6.629257 4.570266 46 H 5.819875 6.867586 8.431886 6.314222 3.971975 47 H 5.435441 7.015259 8.902936 7.514339 5.115243 48 H 6.733481 8.114481 9.912031 8.024159 5.638469 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933770 4.492471 0.000000 45 H 4.541883 7.159917 6.058755 1.774487 0.000000 46 H 3.526081 6.463854 6.099978 4.760915 4.392313 47 H 4.919926 6.935400 6.024058 4.927447 4.838894 48 H 3.562829 5.198343 4.597865 4.426221 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696116927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152347531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000006 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000271 -0.000003271 -0.000002209 2 9 -0.000000276 -0.000001590 -0.000000882 3 9 0.000002534 0.000003080 0.000001523 4 8 0.000000757 0.000000660 0.000000564 5 7 -0.000002105 0.000000718 0.000001000 6 7 -0.000002364 0.000001483 0.000001766 7 7 -0.000002868 0.000002334 0.000002415 8 7 0.000000368 -0.000000955 -0.000000886 9 7 -0.000000270 0.000001644 0.000001229 10 6 -0.000002863 0.000002382 0.000002275 11 6 -0.000002342 0.000001430 0.000001542 12 6 -0.000001526 -0.000000410 0.000000091 13 6 0.000000167 -0.000000119 -0.000000167 14 6 0.000000891 -0.000001256 -0.000001141 15 6 0.000002557 -0.000001045 -0.000001395 16 6 0.000000467 -0.000001644 -0.000001318 17 6 -0.000000537 -0.000002810 -0.000001893 18 6 -0.000000118 -0.000001636 -0.000000983 19 6 -0.000000182 0.000001079 0.000000891 20 6 -0.000000151 -0.000000924 -0.000000637 21 6 -0.000001027 -0.000001399 -0.000000743 22 6 -0.000001078 -0.000000737 -0.000000237 23 6 -0.000000221 0.000000416 0.000000324 24 6 0.000000625 0.000000937 0.000000450 25 6 0.000000627 0.000000278 0.000000027 26 6 0.000000563 0.000000403 0.000000029 27 6 0.000001474 0.000001544 0.000000661 28 6 0.000001771 0.000001956 0.000000954 29 6 0.000001491 0.000001220 0.000000463 30 6 0.000000753 0.000000043 -0.000000167 31 6 0.000000303 -0.000000383 -0.000000278 32 1 -0.000003211 0.000003128 0.000002996 33 1 -0.000002250 0.000000936 0.000001217 34 1 0.000000619 0.000000504 0.000000240 35 1 0.000000457 -0.000001941 -0.000001547 36 1 -0.000000940 -0.000003530 -0.000002231 37 1 -0.000001674 -0.000002318 -0.000001187 38 1 -0.000001698 -0.000001144 -0.000000352 39 1 0.000001248 0.000001842 0.000000971 40 1 0.000001297 0.000000651 0.000000131 41 1 0.000001672 0.000002137 0.000001036 42 1 0.000001777 0.000001583 0.000000657 43 1 0.000000443 -0.000000560 -0.000000507 44 1 -0.000001910 -0.000000991 -0.000000304 45 1 -0.000001841 -0.000000717 -0.000000041 46 1 0.000002954 -0.000000324 -0.000000969 47 1 0.000002990 -0.000001883 -0.000002076 48 1 0.000002918 -0.000000802 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000052 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= -3.14D-11 DEPred=-7.17D-12 R= 4.37D+00 Trust test= 4.37D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.96391870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018572D-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 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 -0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24104 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01233 0.00000 0.00000 0.00000 0.00000 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-5.980109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974793 6.693971 2 9 0 -2.038126 10.787586 2.824720 3 9 0 2.440939 9.512465 0.035162 4 8 0 1.047966 8.396767 4.481098 5 7 0 1.087950 11.138984 5.108307 6 7 0 2.083366 10.848631 5.971070 7 7 0 2.747615 12.428222 4.491601 8 7 0 -0.526357 7.362088 6.472249 9 7 0 3.815195 4.285622 11.925233 10 6 0 3.051664 11.648964 5.561526 11 6 0 1.503447 12.072348 4.231497 12 6 0 -0.148075 10.400035 5.135556 13 6 0 -0.088706 9.166190 4.191893 14 6 0 -1.387573 8.313195 4.362778 15 6 0 -1.368405 7.090120 3.438880 16 6 0 -1.515884 7.867165 5.790907 17 6 0 -2.201039 7.295010 8.054203 18 6 0 -0.886084 7.039121 7.760471 19 6 0 3.019301 4.756728 11.220322 20 6 0 0.115068 6.461041 8.663561 21 6 0 -0.087285 6.431110 10.051186 22 6 0 0.859976 5.870675 10.893296 23 6 0 2.038729 5.334193 10.354923 24 6 0 2.256674 5.368009 8.970772 25 6 0 1.300302 5.927610 8.137034 26 6 0 0.048404 9.649375 2.757046 27 6 0 1.189587 9.340263 2.017445 28 6 0 1.330593 9.824673 0.724672 29 6 0 0.366467 10.621252 0.122431 30 6 0 -0.777359 10.936648 0.850036 31 6 0 -0.915589 10.450052 2.140772 32 1 0 4.011467 11.675322 6.058958 33 1 0 0.873590 12.455470 3.441217 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246652 8.942987 4.115821 36 1 0 -2.738718 7.101020 8.971620 37 1 0 -0.983928 6.867207 10.480748 38 1 0 0.701012 5.852544 11.966629 39 1 0 3.171268 4.953739 8.558871 40 1 0 1.460930 5.950264 7.064517 41 1 0 1.965238 8.729724 2.462904 42 1 0 0.512646 10.983704 -0.889365 43 1 0 -1.563616 11.555348 0.430272 44 1 0 -0.969557 11.061135 4.855773 45 1 0 -0.295170 10.072932 6.166293 46 1 0 -0.483395 6.483233 3.642198 47 1 0 -2.259517 6.476106 3.593538 48 1 0 -1.340548 7.402893 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629170 4.240704 4.790772 0.000000 5 N 5.404237 3.887236 5.496630 2.813315 0.000000 6 N 5.880676 5.185552 6.094932 3.050198 1.348895 7 N 7.594310 5.326677 5.334373 4.375105 2.190194 8 N 2.554237 5.227233 7.407095 2.741120 4.327964 9 N 9.347172 12.623639 13.060714 8.942830 10.043750 10 C 7.166396 5.842777 5.956368 3.969750 2.078860 11 C 6.565023 4.021489 5.004110 3.712096 1.346330 12 C 4.052360 3.010391 5.788333 2.423203 1.440328 13 C 4.016550 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901188 2.439844 3.830028 15 C 3.745345 3.807490 5.653684 2.938094 5.021351 16 C 1.737269 4.195220 7.175797 2.927355 4.236826 17 C 1.715935 6.290638 9.527333 4.953482 5.854220 18 C 2.542637 6.303953 8.767377 4.042034 5.266845 19 C 8.187103 11.508039 12.167963 7.909057 9.045442 20 C 3.981206 7.579400 9.442993 4.702162 5.955626 21 C 4.702655 8.660629 10.779953 6.014855 6.926565 22 C 6.077075 9.883164 11.561191 6.894401 7.827716 23 C 6.762003 10.152054 11.140789 6.697969 7.882039 24 C 6.290518 9.251545 9.851680 5.549011 7.041925 25 C 4.973161 7.936319 8.932669 4.418855 6.031310 26 C 5.250954 2.377753 3.626516 2.353829 2.971198 27 C 6.422947 3.628301 2.350528 2.641936 3.577591 28 C 7.600969 4.084809 1.343788 4.028589 4.582854 29 C 7.841916 3.621063 2.353818 4.940724 5.064341 30 C 6.917146 2.347579 3.612445 4.792433 4.653299 31 C 5.584532 1.357130 4.071725 3.680850 3.646240 32 H 7.950027 6.917076 6.590192 4.692643 3.120632 33 H 6.755091 3.411743 4.766453 4.193426 2.135012 34 H 4.103582 4.773860 5.744247 0.976776 3.184118 35 H 2.854103 2.261189 6.240961 3.359508 4.114244 36 H 2.453039 7.201804 10.606800 6.015208 6.773015 37 H 4.428905 8.665764 11.306518 6.516436 7.169649 38 H 6.780368 10.743930 12.600883 7.913698 8.667914 39 H 7.116239 9.698044 9.693760 5.743787 7.382673 40 H 4.909277 7.322497 7.941128 3.581894 5.557759 41 H 6.564037 4.515820 2.594784 2.241730 3.684064 42 H 8.880976 4.509914 2.595691 5.985039 6.027202 43 H 7.355697 2.558906 4.512865 5.762482 5.393346 44 H 4.124475 2.311243 6.104765 3.362981 2.074409 45 H 3.460574 3.835979 6.737297 2.730096 2.041769 46 H 4.225125 4.648970 5.544248 2.590450 5.127828 47 H 3.521545 4.385084 6.631425 3.926340 5.936538 48 H 4.645032 3.482838 4.929889 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383813 6.348825 0.000000 9 N 9.029085 11.077028 7.618973 0.000000 10 C 1.321310 1.358097 5.657646 9.762098 0.000000 11 C 2.204519 1.319944 5.597109 11.187978 2.084516 12 C 2.424593 3.593499 3.340505 9.959582 3.461156 13 C 3.273221 4.333058 2.940467 9.943085 4.231074 14 C 4.589385 5.835223 2.469042 10.024014 5.680773 15 C 5.696764 6.822402 3.159801 10.332139 6.695200 16 C 4.677200 6.377214 1.303263 8.881318 5.934401 17 C 5.943382 7.970645 2.304699 7.761209 7.263694 18 C 5.150918 7.275416 1.375945 6.857772 6.449176 19 C 8.095795 10.207905 6.473313 1.162879 8.917732 20 C 5.511320 7.742274 2.454619 5.390909 6.720176 21 C 6.393243 8.655114 3.724015 4.831616 7.565451 22 C 7.106690 9.356618 4.867431 3.508648 8.162101 23 C 7.044798 9.230726 5.076137 2.592529 7.992435 24 C 6.250237 8.375596 4.238423 3.511323 7.190645 25 C 5.433326 7.592223 2.857607 4.834383 6.514170 26 C 3.988639 4.244574 4.400542 11.270059 4.569796 27 C 4.324947 4.252574 5.167487 11.428363 4.621466 28 C 5.398134 4.793346 6.522824 12.739973 5.448420 29 C 6.099675 5.293832 7.193016 13.832573 6.152255 30 C 5.866556 5.283107 6.667066 13.710860 6.112851 31 C 4.880962 4.781069 5.333735 12.494647 5.373830 32 H 2.099694 2.149602 6.274284 9.437128 1.081367 33 H 3.231973 2.148492 6.090119 12.139933 3.144864 34 H 3.182518 4.908105 1.902350 8.094359 4.277826 35 H 5.081583 6.101703 3.318345 10.928126 6.122461 36 H 6.804439 8.862816 3.348067 7.720368 8.114251 37 H 6.752571 8.984385 4.064768 5.637615 7.959267 38 H 7.925813 10.163866 5.828667 3.486415 8.952619 39 H 6.529165 8.519980 4.881246 3.491907 7.336513 40 H 5.057376 7.087975 2.508652 5.651563 6.104474 41 H 4.100116 4.290292 4.914603 10.616405 4.393603 42 H 7.039246 6.003042 8.269764 14.831893 6.964423 43 H 6.670861 5.986904 7.427304 14.625822 6.902126 44 H 3.257206 3.977300 4.061080 10.898564 4.124785 45 H 2.509433 4.196489 2.737834 9.140758 3.748455 46 H 5.573922 6.819369 2.963684 9.587285 6.547155 47 H 6.605472 7.829787 3.475023 10.541228 7.670729 48 H 6.033845 6.809997 4.161061 11.277629 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152571 4.730153 4.783378 3.914721 4.694302 18 C 6.595217 4.327884 4.230246 3.663204 4.348722 19 C 10.230337 8.882768 8.860128 8.893531 9.232958 20 C 7.284062 5.294501 5.230217 4.917838 5.467515 21 C 8.259708 6.318187 6.466218 6.131148 6.767434 22 C 9.124384 7.394785 7.527896 7.325643 7.875344 23 C 9.120614 7.595173 7.562613 7.517964 7.907180 24 C 8.244771 6.768529 6.539471 6.571778 6.834376 25 C 7.283701 5.577567 5.289791 5.211592 5.526851 26 C 3.187782 2.501881 1.520215 2.534914 3.003670 27 C 3.530555 3.554585 2.528351 3.632797 3.691469 28 C 4.168901 4.687579 3.803897 4.786315 4.704178 29 C 4.503646 5.044315 4.345677 5.136568 5.145630 30 C 4.233930 4.364589 3.844057 4.426537 4.674102 31 C 3.585347 3.091976 2.557173 3.118692 3.630327 32 H 3.128483 4.447563 5.156849 6.582595 7.538694 33 H 1.080761 2.852962 3.508402 4.808386 5.814940 34 H 4.295599 2.645909 1.921543 2.493252 3.074589 35 H 4.885645 2.750796 2.170792 1.093454 2.159325 36 H 8.073341 5.684217 5.842370 4.953421 5.699921 37 H 8.504920 6.461470 6.755475 6.299473 7.055878 38 H 9.958019 8.250102 8.488252 8.260480 8.862087 39 H 8.496022 7.238734 6.887864 7.048132 7.168477 40 H 6.745941 5.109819 4.582087 4.582227 4.738106 41 H 3.809764 3.794615 2.720036 3.876127 3.841094 42 H 5.328232 6.089080 5.429933 6.190918 6.118174 43 H 4.911566 5.047594 4.693957 5.099722 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960958 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715212 3.508133 2.174146 1.093166 48 H 5.768579 4.234727 2.813639 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217205 6.712439 27 C 4.871202 7.219547 6.525795 10.442681 7.322251 28 C 6.131966 8.520190 7.885139 11.776862 8.707323 29 C 6.577223 8.976023 8.528786 12.829394 9.503760 30 C 5.863391 8.196854 7.934522 12.654993 9.048682 31 C 4.511668 6.824613 6.573913 11.416459 7.715001 32 H 6.717553 7.858968 6.955251 8.688557 7.011035 33 H 5.681828 7.573858 7.147673 11.152989 7.986326 34 H 2.438421 4.158144 3.134368 7.031790 3.726186 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118911 6.249191 9.674095 6.856982 42 H 7.645508 10.047784 9.609154 13.845688 10.576906 43 H 6.507026 8.756776 8.636386 13.551736 9.826342 44 H 3.372594 5.092170 4.961938 9.806325 6.069310 45 H 2.548817 3.861787 3.477728 8.049283 4.410261 46 H 2.756492 4.803652 4.175085 8.525119 5.056948 47 H 2.704896 4.535587 4.423418 9.433451 5.598572 48 H 3.435119 5.728403 5.400112 10.195725 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961580 7.862376 6.660560 27 C 8.639130 9.535587 9.288873 8.078752 7.007698 28 C 10.025493 10.920462 10.649300 9.419005 8.374433 29 C 10.786258 11.782320 11.638442 10.462437 9.334677 30 C 10.268264 11.367146 11.386866 10.303468 9.083363 31 C 8.911377 10.036434 10.117919 9.085116 7.830570 32 H 7.761405 8.185148 7.909293 7.165205 6.686181 33 H 8.994881 9.944505 9.993470 9.095109 8.052685 34 H 5.046310 5.933755 5.780068 4.672033 3.486330 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940127 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190147 8.970355 8.591798 7.330649 6.363155 42 H 11.865146 12.848923 12.675958 11.480417 10.375952 43 H 10.999971 12.151715 12.254728 11.216859 9.963316 44 H 7.014831 8.169440 8.490482 7.730037 6.501693 45 H 5.329023 6.429455 6.741465 6.042625 4.859326 46 H 6.421428 7.399884 7.262373 6.094703 4.867632 47 H 6.813357 7.961422 8.092911 7.109044 5.797975 48 H 7.821818 8.914314 8.894377 7.769382 6.492917 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454295 6.250328 7.045527 7.114166 33 H 3.003862 3.439694 3.809142 3.825686 3.427341 34 H 3.193490 3.610494 4.997589 5.877849 5.633202 35 H 2.759083 4.045832 5.007389 5.058867 4.098642 36 H 7.272077 8.294959 9.591128 10.017103 9.193427 37 H 8.274161 9.081171 10.453929 11.100052 10.457228 38 H 9.982898 10.554106 11.939672 12.772530 12.313096 39 H 8.090888 8.121509 9.406847 10.543299 10.526775 40 H 5.850894 6.085939 7.431128 8.438515 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959724 4.887282 4.937914 4.012277 45 H 3.452594 4.467017 5.684714 6.104645 5.407503 46 H 3.330280 3.687995 4.792466 5.498566 5.264550 47 H 4.011964 4.752240 5.686139 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413217 0.000000 33 H 2.985636 4.160224 0.000000 34 H 4.430154 4.904159 4.871772 0.000000 35 H 2.818474 7.099683 4.746424 3.496034 0.000000 36 H 7.823062 8.658686 8.503191 5.196760 5.216680 37 H 9.077260 8.223391 9.177910 5.574806 6.812901 38 H 10.968042 8.931093 10.784760 6.955772 8.937267 39 H 9.386366 7.220470 9.367266 4.969298 8.062794 40 H 7.080904 6.347652 7.469335 2.716934 5.603335 41 H 3.370826 5.078898 4.003745 3.170888 4.529640 42 H 3.392104 7.810203 4.588062 6.932726 6.068785 43 H 2.137154 7.923260 3.976932 6.554194 4.568835 44 H 2.783445 5.160957 2.709673 3.634154 2.581676 45 H 4.090472 4.596335 3.803751 2.544770 3.047867 46 H 4.263417 7.280268 6.127758 2.638601 3.063296 47 H 4.439473 8.510898 6.752211 3.891694 2.521596 48 H 3.086875 7.768241 5.615350 3.736395 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326247 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194100 8.743704 10.009856 7.271409 5.399497 42 H 11.085379 12.184611 13.843441 11.519458 9.460391 43 H 9.704460 11.105259 13.066677 11.492367 9.196633 44 H 5.979351 7.016379 8.971315 8.255886 6.075098 45 H 4.761623 5.419002 7.242096 6.629235 4.570239 46 H 5.819870 6.867585 8.431888 6.314237 3.971992 47 H 5.435432 7.015251 8.902933 7.514357 5.115264 48 H 6.733476 8.114481 9.912033 8.024169 5.638479 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933763 4.492462 0.000000 45 H 4.541887 7.159915 6.058750 1.774487 0.000000 46 H 3.526083 6.463854 6.099976 4.760914 4.392314 47 H 4.919927 6.935398 6.024055 4.927446 4.838893 48 H 3.562830 5.198341 4.597862 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696042168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152272836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2771 366. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 -0.000000278 -0.000003206 -0.000002226 2 9 -0.000000478 -0.000001448 -0.000001054 3 9 0.000002496 0.000003098 0.000001545 4 8 0.000000680 0.000001037 0.000000284 5 7 -0.000002113 0.000000816 0.000001122 6 7 -0.000002431 0.000001391 0.000001432 7 7 -0.000002873 0.000002441 0.000002354 8 7 0.000000367 -0.000001000 -0.000000747 9 7 -0.000000275 0.000001663 0.000001217 10 6 -0.000002807 0.000002391 0.000002540 11 6 -0.000002471 0.000001146 0.000001491 12 6 -0.000001414 -0.000000293 0.000000168 13 6 0.000000253 -0.000000050 -0.000000105 14 6 0.000000857 -0.000001310 -0.000001088 15 6 0.000002530 -0.000001087 -0.000001383 16 6 0.000000325 -0.000001806 -0.000001287 17 6 -0.000000493 -0.000002880 -0.000001824 18 6 -0.000000091 -0.000001578 -0.000001168 19 6 -0.000000186 0.000001044 0.000000893 20 6 -0.000000190 -0.000000899 -0.000000589 21 6 -0.000001001 -0.000001398 -0.000000752 22 6 -0.000001078 -0.000000721 -0.000000259 23 6 -0.000000252 0.000000446 0.000000344 24 6 0.000000601 0.000000926 0.000000433 25 6 0.000000618 0.000000259 0.000000013 26 6 0.000000806 0.000000306 0.000000111 27 6 0.000001334 0.000001533 0.000000800 28 6 0.000001827 0.000001939 0.000000879 29 6 0.000001446 0.000001230 0.000000513 30 6 0.000000703 0.000000044 -0.000000130 31 6 0.000000498 -0.000000398 -0.000000436 32 1 -0.000003139 0.000003152 0.000003018 33 1 -0.000002219 0.000000925 0.000001227 34 1 0.000000535 0.000000509 0.000000199 35 1 0.000000482 -0.000002063 -0.000001489 36 1 -0.000000927 -0.000003522 -0.000002234 37 1 -0.000001655 -0.000002284 -0.000001199 38 1 -0.000001678 -0.000001126 -0.000000361 39 1 0.000001257 0.000001813 0.000000978 40 1 0.000001283 0.000000637 0.000000135 41 1 0.000001710 0.000002110 0.000001088 42 1 0.000001783 0.000001577 0.000000666 43 1 0.000000449 -0.000000566 -0.000000511 44 1 -0.000001838 -0.000001069 -0.000000184 45 1 -0.000001798 -0.000000706 -0.000000075 46 1 0.000002942 -0.000000314 -0.000000972 47 1 0.000002990 -0.000001900 -0.000002086 48 1 0.000002914 -0.000000810 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001490 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 0.000000049 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -2.05D-11 DEPred=-5.98D-12 R= 3.42D+00 Trust test= 3.42D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.55488953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 -0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.363710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974800 6.693974 2 9 0 -2.038128 10.787584 2.824713 3 9 0 2.440947 9.512467 0.035170 4 8 0 1.047967 8.396772 4.481100 5 7 0 1.087944 11.138988 5.108308 6 7 0 2.083361 10.848639 5.971071 7 7 0 2.747604 12.428231 4.491602 8 7 0 -0.526357 7.362083 6.472248 9 7 0 3.815193 4.285610 11.925228 10 6 0 3.051655 11.648976 5.561528 11 6 0 1.503439 12.072352 4.231496 12 6 0 -0.148079 10.400036 5.135558 13 6 0 -0.088708 9.166192 4.191894 14 6 0 -1.387573 8.313192 4.362778 15 6 0 -1.368399 7.090117 3.438880 16 6 0 -1.515884 7.867163 5.790907 17 6 0 -2.201036 7.295017 8.054206 18 6 0 -0.886083 7.039122 7.760471 19 6 0 3.019299 4.756718 11.220317 20 6 0 0.115069 6.461039 8.663559 21 6 0 -0.087275 6.431125 10.051186 22 6 0 0.859985 5.870687 10.893296 23 6 0 2.038728 5.334187 10.354919 24 6 0 2.256664 5.367986 8.970767 25 6 0 1.300294 5.927590 8.137030 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189590 9.340265 2.017449 28 6 0 1.330598 9.824674 0.724676 29 6 0 0.366472 10.621250 0.122431 30 6 0 -0.777356 10.936645 0.850033 31 6 0 -0.915589 10.450051 2.140769 32 1 0 4.011458 11.675338 6.058960 33 1 0 0.873580 12.455471 3.441216 34 1 0 0.878917 7.970454 5.343520 35 1 0 -2.246653 8.942981 4.115820 36 1 0 -2.738713 7.101031 8.971625 37 1 0 -0.983910 6.867238 10.480750 38 1 0 0.701029 5.852569 11.966630 39 1 0 3.171251 4.953702 8.558864 40 1 0 1.460914 5.950233 7.064511 41 1 0 1.965241 8.729728 2.462911 42 1 0 0.512654 10.983702 -0.889365 43 1 0 -1.563613 11.555344 0.430266 44 1 0 -0.969564 11.061133 4.855777 45 1 0 -0.295171 10.072932 6.166294 46 1 0 -0.483388 6.483233 3.642200 47 1 0 -2.259510 6.476101 3.593538 48 1 0 -1.340542 7.402890 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240706 4.790769 0.000000 5 N 5.404228 3.887238 5.496629 2.813314 0.000000 6 N 5.880669 5.185554 6.094928 3.050197 1.348895 7 N 7.594302 5.326676 5.334370 4.375104 2.190194 8 N 2.554237 5.227238 7.407092 2.741121 4.327968 9 N 9.347171 12.623645 13.060707 8.942831 10.043758 10 C 7.166389 5.842778 5.956364 3.969751 2.078860 11 C 6.565014 4.021488 5.004107 3.712094 1.346330 12 C 4.052351 3.010396 5.788333 2.423202 1.440328 13 C 4.016546 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901187 2.439844 3.830028 15 C 3.745351 3.807493 5.653684 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927356 4.236826 17 C 1.715935 6.290641 9.527331 4.953480 5.854213 18 C 2.542637 6.303957 8.767373 4.042033 5.266844 19 C 8.187102 11.508045 12.167957 7.909058 9.045450 20 C 3.981205 7.579405 9.442988 4.702162 5.955628 21 C 4.702655 8.660629 10.779943 6.014849 6.926555 22 C 6.077075 9.883166 11.561181 6.894396 7.827710 23 C 6.762002 10.152059 11.140783 6.697969 7.882045 24 C 6.290517 9.251555 9.851679 5.549018 7.041943 25 C 4.973160 7.936329 8.932669 4.418863 6.031328 26 C 5.250952 2.377754 3.626516 2.353827 2.971197 27 C 6.422945 3.628301 2.350528 2.641933 3.577589 28 C 7.600968 4.084810 1.343788 4.028586 4.582852 29 C 7.841916 3.621063 2.353818 4.940722 5.064340 30 C 6.917147 2.347579 3.612445 4.792432 4.653299 31 C 5.584532 1.357130 4.071725 3.680850 3.646240 32 H 7.950021 6.917077 6.590188 4.692645 3.120632 33 H 6.755082 3.411740 4.766452 4.193424 2.135012 34 H 4.103580 4.773863 5.744242 0.976776 3.184121 35 H 2.854102 2.261194 6.240962 3.359509 4.114246 36 H 2.453040 7.201807 10.606797 6.015206 6.773007 37 H 4.428905 8.665760 11.306504 6.516425 7.169627 38 H 6.780368 10.743929 12.600869 7.913690 8.667901 39 H 7.116238 9.698057 9.693764 5.743799 7.382701 40 H 4.909276 7.322510 7.941134 3.581912 5.557789 41 H 6.564033 4.515821 2.594784 2.241726 3.684061 42 H 8.880976 4.509914 2.595691 5.985036 6.027201 43 H 7.355698 2.558905 4.512865 5.762480 5.393347 44 H 4.124463 2.311251 6.104770 3.362980 2.074409 45 H 3.460566 3.835987 6.737296 2.730093 2.041768 46 H 4.225131 4.648972 5.544246 2.590450 5.127827 47 H 3.521555 4.385087 6.631425 3.926340 5.936539 48 H 4.645038 3.482840 4.929888 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383819 6.348829 0.000000 9 N 9.029096 11.077040 7.618972 0.000000 10 C 1.321310 1.358097 5.657653 9.762112 0.000000 11 C 2.204519 1.319944 5.597112 11.187988 2.084516 12 C 2.424593 3.593499 3.340508 9.959586 3.461156 13 C 3.273221 4.333058 2.940469 9.943086 4.231075 14 C 4.589387 5.835223 2.469041 10.024013 5.680775 15 C 5.696764 6.822402 3.159798 10.332134 6.695201 16 C 4.677202 6.377215 1.303263 8.881317 5.934403 17 C 5.943377 7.970639 2.304699 7.761208 7.263688 18 C 5.150918 7.275416 1.375945 6.857772 6.449177 19 C 8.095805 10.207916 6.473312 1.162879 8.917744 20 C 5.511324 7.742277 2.454619 5.390908 6.720181 21 C 6.393233 8.655103 3.724014 4.831617 7.565440 22 C 7.106683 9.356611 4.867430 3.508648 8.162095 23 C 7.044806 9.230735 5.076137 2.592529 7.992445 24 C 6.250261 8.375620 4.238423 3.511323 7.190671 25 C 5.433349 7.592245 2.857608 4.834383 6.514195 26 C 3.988637 4.244572 4.400543 11.270059 4.569795 27 C 4.324944 4.252572 5.167485 11.428359 4.621464 28 C 5.398131 4.793344 6.522823 12.739969 5.448418 29 C 6.099672 5.293828 7.193016 13.832571 6.152252 30 C 5.866555 5.283104 6.667067 13.710861 6.112849 31 C 4.880961 4.781066 5.333737 12.494649 5.373829 32 H 2.099694 2.149602 6.274292 9.437144 1.081367 33 H 3.231972 2.148492 6.090121 12.139941 3.144864 34 H 3.182523 4.908109 1.902351 8.094361 4.277832 35 H 5.081585 6.101704 3.318345 10.928127 6.122463 36 H 6.804431 8.862807 3.348067 7.720366 8.114243 37 H 6.752548 8.984361 4.064765 5.637615 7.959243 38 H 7.925798 10.163850 5.828666 3.486416 8.952603 39 H 6.529200 8.520017 4.881248 3.491906 7.336553 40 H 5.057413 7.088011 2.508654 5.651563 6.104514 41 H 4.100112 4.290291 4.914600 10.616400 4.393601 42 H 7.039243 6.003038 8.269764 14.831891 6.964419 43 H 6.670860 5.986900 7.427306 14.625824 6.902125 44 H 3.257205 3.977301 4.061081 10.898567 4.124785 45 H 2.509431 4.196488 2.737837 9.140760 3.748454 46 H 5.573922 6.819369 2.963679 9.587277 6.547156 47 H 6.605473 7.829787 3.475019 10.541221 7.670730 48 H 6.033845 6.809996 4.161058 11.277623 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152564 4.730146 4.783375 3.914721 4.694305 18 C 6.595216 4.327882 4.230245 3.663204 4.348721 19 C 10.230345 8.882771 8.860130 8.893530 9.232953 20 C 7.284064 5.294501 5.230216 4.917837 5.467512 21 C 8.259698 6.318177 6.466212 6.131145 6.767433 22 C 9.124377 7.394778 7.527891 7.325640 7.875342 23 C 9.120620 7.595176 7.562614 7.517963 7.907175 24 C 8.244790 6.768541 6.539477 6.571778 6.834369 25 C 7.283719 5.577579 5.289798 5.211593 5.526844 26 C 3.187779 2.501881 1.520215 2.534914 3.003671 27 C 3.530553 3.554585 2.528350 3.632797 3.691468 28 C 4.168899 4.687580 3.803897 4.786315 4.704178 29 C 4.503643 5.044318 4.345678 5.136569 5.145631 30 C 4.233928 4.364592 3.844057 4.426539 4.674103 31 C 3.585344 3.091979 2.557174 3.118695 3.630328 32 H 3.128483 4.447563 5.156850 6.582597 7.538696 33 H 1.080761 2.852962 3.508400 4.808384 5.814938 34 H 4.295601 2.645910 1.921543 2.493251 3.074586 35 H 4.885645 2.750798 2.170793 1.093454 2.159325 36 H 8.073333 5.684209 5.842366 4.953422 5.699925 37 H 8.504898 6.461451 6.755463 6.299469 7.055880 38 H 9.958005 8.250090 8.488244 8.260477 8.862087 39 H 8.496051 7.238752 6.887875 7.048134 7.168468 40 H 6.745971 5.109841 4.582101 4.582229 4.738096 41 H 3.809762 3.794613 2.720034 3.876126 3.841093 42 H 5.328230 6.089083 5.429933 6.190919 6.118175 43 H 4.911564 5.047598 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093166 48 H 5.768578 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720222 10.217205 6.712438 27 C 4.871201 7.219544 6.525792 10.442678 7.322248 28 C 6.131966 8.520188 7.885136 11.776858 8.707320 29 C 6.577224 8.976022 8.528785 12.829392 9.503759 30 C 5.863393 8.196855 7.934523 12.654994 9.048683 31 C 4.511670 6.824613 6.573914 11.416461 7.715002 32 H 6.717556 7.858963 6.955252 8.688572 7.011041 33 H 5.681827 7.573851 7.147671 11.152996 7.986327 34 H 2.438421 4.158142 3.134367 7.031791 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824673 2.748182 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674090 6.856976 42 H 7.645509 10.047784 9.609153 13.845685 10.576904 43 H 6.507029 8.756777 8.636388 13.551738 9.826344 44 H 3.372592 5.092161 4.961934 9.806327 6.069308 45 H 2.548817 3.861780 3.477725 8.049285 4.410260 46 H 2.756493 4.803655 4.175084 8.525112 5.056945 47 H 2.704897 4.535593 4.423418 9.433445 5.598569 48 H 3.435119 5.728406 5.400111 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973709 9.007536 8.961580 7.862381 6.660566 27 C 8.639121 9.535578 9.288870 8.078754 7.007701 28 C 10.025484 10.920454 10.649296 9.419006 8.374436 29 C 10.786251 11.782314 11.638440 10.462440 9.334681 30 C 10.268259 11.367143 11.386867 10.303473 9.083368 31 C 8.911373 10.036431 10.117921 9.085122 7.830577 32 H 7.761395 8.185142 7.909306 7.165236 6.686209 33 H 8.994871 9.944499 9.993475 9.095125 8.052700 34 H 5.046305 5.933750 5.780069 4.672039 3.486338 35 H 6.797126 8.063769 8.385360 7.525356 6.151711 36 H 2.940128 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970345 8.591792 7.330650 6.363156 42 H 11.865139 12.848916 12.675955 11.480419 10.375955 43 H 10.999968 12.151713 12.254730 11.216865 9.963322 44 H 7.014820 8.169432 8.490483 7.730046 6.501703 45 H 5.329012 6.429447 6.741466 6.042636 4.859338 46 H 6.421427 7.399881 7.262367 6.094693 4.867623 47 H 6.813359 7.961422 8.092905 7.109033 5.797964 48 H 7.821816 8.914311 8.894372 7.769375 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541926 5.454293 6.250325 7.045523 7.114163 33 H 3.003859 3.439692 3.809140 3.825684 3.427338 34 H 3.193489 3.610491 4.997586 5.877847 5.633201 35 H 2.759085 4.045832 5.007391 5.058870 4.098645 36 H 7.272075 8.294956 9.591126 10.017103 9.193428 37 H 8.274150 9.081157 10.453915 11.100041 10.457220 38 H 9.982890 10.554094 11.939661 12.772521 12.313089 39 H 8.090897 8.121516 9.406853 10.543306 10.526784 40 H 5.850906 6.085948 7.431136 8.438524 8.276104 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959727 4.887287 4.937920 4.012284 45 H 3.452595 4.467016 5.684713 6.104646 5.407507 46 H 3.330280 3.687995 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686140 6.010543 5.442431 48 H 2.666320 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985632 4.160225 0.000000 34 H 4.430154 4.904165 4.871772 0.000000 35 H 2.818477 7.099685 4.746423 3.496033 0.000000 36 H 7.823063 8.658678 8.503183 5.196758 5.216680 37 H 9.077251 8.223366 9.177889 5.574795 6.812897 38 H 10.968037 8.931077 10.784747 6.955765 8.937265 39 H 9.386376 7.220516 9.367291 4.969309 8.062797 40 H 7.080916 6.347695 7.469361 2.716952 5.603337 41 H 3.370826 5.078896 4.003743 3.170883 4.529640 42 H 3.392104 7.810199 4.588061 6.932724 6.068788 43 H 2.137154 7.923258 3.976929 6.554193 4.568838 44 H 2.783452 5.160957 2.709676 3.634154 2.581678 45 H 4.090476 4.596333 3.803751 2.544770 3.047871 46 H 4.263419 7.280270 6.127755 2.638596 3.063296 47 H 4.439475 8.510900 6.752209 3.891690 2.521595 48 H 3.086876 7.768242 5.615348 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743689 10.009842 7.271415 5.399506 42 H 11.085379 12.184600 13.843432 11.519465 9.460399 43 H 9.704462 11.105252 13.066673 11.492377 9.196643 44 H 5.979340 7.016358 8.971301 8.255902 6.075116 45 H 4.761615 5.418982 7.242083 6.629252 4.570260 46 H 5.819874 6.867586 8.431886 6.314225 3.971978 47 H 5.435439 7.015257 8.902935 7.514342 5.115247 48 H 6.733480 8.114481 9.912032 8.024161 5.638471 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933769 4.492470 0.000000 45 H 4.541883 7.159917 6.058755 1.774487 0.000000 46 H 3.526081 6.463853 6.099977 4.760915 4.392313 47 H 4.919926 6.935399 6.024057 4.927447 4.838894 48 H 3.562829 5.198342 4.597864 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695610089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151840712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000300 -0.000003290 -0.000002189 2 9 -0.000000345 -0.000001560 -0.000000867 3 9 0.000002509 0.000003085 0.000001544 4 8 0.000000749 0.000000693 0.000000532 5 7 -0.000002092 0.000000683 0.000000945 6 7 -0.000002333 0.000001491 0.000001835 7 7 -0.000002887 0.000002269 0.000002350 8 7 0.000000438 -0.000000983 -0.000000826 9 7 -0.000000258 0.000001632 0.000001241 10 6 -0.000002898 0.000002395 0.000002283 11 6 -0.000002307 0.000001537 0.000001592 12 6 -0.000001539 -0.000000471 0.000000071 13 6 0.000000207 -0.000000102 -0.000000128 14 6 0.000000904 -0.000001277 -0.000001147 15 6 0.000002563 -0.000001037 -0.000001384 16 6 0.000000428 -0.000001636 -0.000001320 17 6 -0.000000520 -0.000002799 -0.000001893 18 6 -0.000000177 -0.000001631 -0.000001028 19 6 -0.000000349 0.000001186 0.000000737 20 6 -0.000000152 -0.000000919 -0.000000629 21 6 -0.000000994 -0.000001422 -0.000000702 22 6 -0.000000954 -0.000000798 -0.000000282 23 6 -0.000000203 0.000000403 0.000000363 24 6 0.000000624 0.000000924 0.000000589 25 6 0.000000667 0.000000254 0.000000052 26 6 0.000000569 0.000000375 0.000000080 27 6 0.000001502 0.000001537 0.000000630 28 6 0.000001763 0.000001976 0.000000915 29 6 0.000001495 0.000001206 0.000000489 30 6 0.000000775 0.000000045 -0.000000198 31 6 0.000000342 -0.000000373 -0.000000344 32 1 -0.000003216 0.000003125 0.000002990 33 1 -0.000002249 0.000000935 0.000001221 34 1 0.000000581 0.000000521 0.000000229 35 1 0.000000448 -0.000001936 -0.000001549 36 1 -0.000000927 -0.000003521 -0.000002255 37 1 -0.000001681 -0.000002315 -0.000001193 38 1 -0.000001704 -0.000001143 -0.000000394 39 1 0.000001223 0.000001861 0.000000975 40 1 0.000001297 0.000000657 0.000000118 41 1 0.000001680 0.000002128 0.000001048 42 1 0.000001773 0.000001578 0.000000676 43 1 0.000000443 -0.000000561 -0.000000501 44 1 -0.000001914 -0.000000980 -0.000000298 45 1 -0.000001837 -0.000000725 -0.000000030 46 1 0.000002959 -0.000000327 -0.000000966 47 1 0.000002980 -0.000001891 -0.000002074 48 1 0.000002916 -0.000000800 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000048 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= 1.41D-11 DEPred=-4.36D-12 R=-3.23D+00 Trust test=-3.23D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.34890915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 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0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-7.745325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974789 6.693970 2 9 0 -2.038125 10.787589 2.824721 3 9 0 2.440937 9.512462 0.035160 4 8 0 1.047966 8.396766 4.481097 5 7 0 1.087953 11.138982 5.108307 6 7 0 2.083369 10.848628 5.971069 7 7 0 2.747619 12.428218 4.491599 8 7 0 -0.526357 7.362090 6.472251 9 7 0 3.815196 4.285627 11.925235 10 6 0 3.051668 11.648960 5.561524 11 6 0 1.503450 12.072347 4.231496 12 6 0 -0.148073 10.400035 5.135556 13 6 0 -0.088706 9.166190 4.191893 14 6 0 -1.387574 8.313196 4.362779 15 6 0 -1.368408 7.090121 3.438880 16 6 0 -1.515884 7.867165 5.790908 17 6 0 -2.201041 7.295005 8.054202 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019301 4.756732 11.220323 20 6 0 0.115067 6.461041 8.663561 21 6 0 -0.087289 6.431102 10.051186 22 6 0 0.859972 5.870668 10.893296 23 6 0 2.038730 5.334196 10.354924 24 6 0 2.256678 5.368019 8.970774 25 6 0 1.300306 5.927619 8.137036 26 6 0 0.048404 9.649375 2.757046 27 6 0 1.189586 9.340261 2.017444 28 6 0 1.330591 9.824672 0.724671 29 6 0 0.366466 10.621252 0.122430 30 6 0 -0.777359 10.936649 0.850037 31 6 0 -0.915589 10.450053 2.140772 32 1 0 4.011471 11.675317 6.058954 33 1 0 0.873592 12.455470 3.441218 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246653 8.942989 4.115823 36 1 0 -2.738721 7.101013 8.971618 37 1 0 -0.983936 6.867193 10.480747 38 1 0 0.701005 5.852532 11.966628 39 1 0 3.171276 4.953757 8.558874 40 1 0 1.460937 5.950279 7.064519 41 1 0 1.965237 8.729722 2.462902 42 1 0 0.512645 10.983704 -0.889365 43 1 0 -1.563616 11.555350 0.430273 44 1 0 -0.969555 11.061136 4.855774 45 1 0 -0.295168 10.072932 6.166293 46 1 0 -0.483398 6.483234 3.642197 47 1 0 -2.259520 6.476109 3.593539 48 1 0 -1.340552 7.402895 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240704 4.790773 0.000000 5 N 5.404242 3.887236 5.496631 2.813315 0.000000 6 N 5.880681 5.185551 6.094932 3.050197 1.348895 7 N 7.594315 5.326677 5.334373 4.375105 2.190194 8 N 2.554237 5.227232 7.407095 2.741120 4.327962 9 N 9.347172 12.623637 13.060715 8.942830 10.043747 10 C 7.166401 5.842776 5.956367 3.969750 2.078860 11 C 6.565028 4.021489 5.004111 3.712097 1.346330 12 C 4.052364 3.010391 5.788333 2.423203 1.440328 13 C 4.016552 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985206 5.901188 2.439843 3.830028 15 C 3.745342 3.807489 5.653684 2.938094 5.021351 16 C 1.737269 4.195220 7.175797 2.927355 4.236826 17 C 1.715935 6.290640 9.527334 4.953483 5.854224 18 C 2.542637 6.303954 8.767378 4.042035 5.266846 19 C 8.187103 11.508038 12.167964 7.909057 9.045440 20 C 3.981206 7.579400 9.442994 4.702163 5.955626 21 C 4.702655 8.660631 10.779957 6.014858 6.926571 22 C 6.077075 9.883166 11.561195 6.894404 7.827720 23 C 6.762003 10.152053 11.140790 6.697969 7.882037 24 C 6.290518 9.251542 9.851678 5.549008 7.041917 25 C 4.973161 7.936316 8.932666 4.418851 6.031302 26 C 5.250956 2.377753 3.626516 2.353829 2.971198 27 C 6.422948 3.628301 2.350528 2.641936 3.577591 28 C 7.600970 4.084809 1.343788 4.028589 4.582854 29 C 7.841917 3.621063 2.353818 4.940725 5.064341 30 C 6.917147 2.347579 3.612445 4.792434 4.653299 31 C 5.584533 1.357130 4.071725 3.680850 3.646240 32 H 7.950033 6.917076 6.590191 4.692642 3.120632 33 H 6.755095 3.411743 4.766454 4.193427 2.135012 34 H 4.103583 4.773860 5.744247 0.976776 3.184117 35 H 2.854103 2.261189 6.240962 3.359508 4.114244 36 H 2.453039 7.201806 10.606800 6.015210 6.773020 37 H 4.428905 8.665769 11.306524 6.516442 7.169660 38 H 6.780368 10.743932 12.600888 7.913702 8.667922 39 H 7.116240 9.698039 9.693756 5.743781 7.382660 40 H 4.909278 7.322492 7.941123 3.581887 5.557745 41 H 6.564037 4.515820 2.594784 2.241731 3.684064 42 H 8.880976 4.509914 2.595691 5.985039 6.027202 43 H 7.355698 2.558906 4.512865 5.762482 5.393346 44 H 4.124480 2.311243 6.104765 3.362981 2.074409 45 H 3.460580 3.835979 6.737297 2.730096 2.041769 46 H 4.225122 4.648969 5.544247 2.590451 5.127828 47 H 3.521540 4.385083 6.631425 3.926340 5.936538 48 H 4.645030 3.482837 4.929889 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383812 6.348823 0.000000 9 N 9.029081 11.077024 7.618973 0.000000 10 C 1.321310 1.358097 5.657645 9.762094 0.000000 11 C 2.204520 1.319944 5.597108 11.187975 2.084516 12 C 2.424593 3.593499 3.340504 9.959580 3.461156 13 C 3.273221 4.333058 2.940467 9.943084 4.231074 14 C 4.589385 5.835222 2.469042 10.024014 5.680772 15 C 5.696764 6.822402 3.159803 10.332142 6.695199 16 C 4.677200 6.377214 1.303263 8.881318 5.934401 17 C 5.943387 7.970649 2.304699 7.761209 7.263699 18 C 5.150919 7.275418 1.375945 6.857772 6.449177 19 C 8.095792 10.207901 6.473313 1.162879 8.917728 20 C 5.511320 7.742274 2.454619 5.390909 6.720176 21 C 6.393250 8.655120 3.724016 4.831616 7.565458 22 C 7.106694 9.356623 4.867431 3.508647 8.162107 23 C 7.044795 9.230723 5.076138 2.592529 7.992432 24 C 6.250227 8.375587 4.238422 3.511323 7.190634 25 C 5.433317 7.592214 2.857606 4.834383 6.514160 26 C 3.988638 4.244573 4.400542 11.270058 4.569796 27 C 4.324947 4.252574 5.167487 11.428363 4.621465 28 C 5.398134 4.793346 6.522824 12.739973 5.448420 29 C 6.099674 5.293832 7.193016 13.832573 6.152254 30 C 5.866556 5.283107 6.667066 13.710860 6.112850 31 C 4.880961 4.781068 5.333734 12.494646 5.373830 32 H 2.099694 2.149602 6.274283 9.437123 1.081367 33 H 3.231973 2.148492 6.090118 12.139931 3.144864 34 H 3.182517 4.908104 1.902350 8.094359 4.277825 35 H 5.081583 6.101703 3.318344 10.928126 6.122461 36 H 6.804445 8.862822 3.348067 7.720368 8.114257 37 H 6.752584 8.984398 4.064769 5.637614 7.959281 38 H 7.925821 10.163875 5.828668 3.486415 8.952629 39 H 6.529149 8.519964 4.881246 3.491907 7.336496 40 H 5.057359 7.087960 2.508651 5.651562 6.104457 41 H 4.100116 4.290292 4.914604 10.616406 4.393602 42 H 7.039246 6.003042 8.269765 14.831894 6.964422 43 H 6.670860 5.986903 7.427303 14.625821 6.902126 44 H 3.257206 3.977300 4.061079 10.898562 4.124785 45 H 2.509433 4.196489 2.737833 9.140756 3.748455 46 H 5.573922 6.819369 2.963686 9.587288 6.547155 47 H 6.605472 7.829787 3.475025 10.541231 7.670728 48 H 6.033845 6.809997 4.161063 11.277632 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152575 4.730157 4.783379 3.914721 4.694300 18 C 6.595218 4.327885 4.230246 3.663205 4.348722 19 C 10.230334 8.882766 8.860128 8.893531 9.232961 20 C 7.284062 5.294501 5.230217 4.917838 5.467516 21 C 8.259714 6.318191 6.466221 6.131149 6.767434 22 C 9.124388 7.394788 7.527898 7.325643 7.875345 23 C 9.120612 7.595172 7.562613 7.517965 7.907182 24 C 8.244763 6.768524 6.539468 6.571778 6.834379 25 C 7.283693 5.577561 5.289787 5.211592 5.526854 26 C 3.187782 2.501880 1.520215 2.534913 3.003670 27 C 3.530556 3.554585 2.528351 3.632797 3.691469 28 C 4.168902 4.687579 3.803897 4.786315 4.704178 29 C 4.503647 5.044315 4.345678 5.136568 5.145629 30 C 4.233930 4.364588 3.844057 4.426537 4.674101 31 C 3.585347 3.091976 2.557173 3.118692 3.630326 32 H 3.128483 4.447563 5.156849 6.582595 7.538694 33 H 1.080761 2.852962 3.508403 4.808386 5.814940 34 H 4.295599 2.645908 1.921543 2.493253 3.074591 35 H 4.885645 2.750796 2.170792 1.093455 2.159325 36 H 8.073347 5.684221 5.842371 4.953421 5.699918 37 H 8.504931 6.461479 6.755480 6.299475 7.055878 38 H 9.958026 8.250107 8.488256 8.260481 8.862088 39 H 8.496009 7.238725 6.887859 7.048132 7.168482 40 H 6.745928 5.109809 4.582080 4.582226 4.738111 41 H 3.809765 3.794615 2.720036 3.876128 3.841094 42 H 5.328233 6.089080 5.429933 6.190918 6.118174 43 H 4.911566 5.047594 4.693957 5.099721 5.387772 44 H 2.743724 1.090947 2.192590 2.822934 4.235047 45 H 3.313023 1.091353 2.182444 2.746395 4.181840 46 H 5.960958 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715212 3.508133 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217204 6.712440 27 C 4.871202 7.219548 6.525796 10.442681 7.322252 28 C 6.131966 8.520191 7.885140 11.776862 8.707324 29 C 6.577223 8.976024 8.528787 12.829394 9.503761 30 C 5.863391 8.196855 7.934523 12.654993 9.048683 31 C 4.511668 6.824614 6.573914 11.416458 7.715001 32 H 6.717553 7.858973 6.955252 8.688553 7.011035 33 H 5.681829 7.573862 7.147674 11.152987 7.986326 34 H 2.438422 4.158145 3.134369 7.031790 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748180 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596059 2.151553 41 H 4.892630 7.118912 6.249192 9.674096 6.856983 42 H 7.645508 10.047785 9.609155 13.845688 10.576907 43 H 6.507026 8.756777 8.636387 13.551735 9.826342 44 H 3.372595 5.092174 4.961939 9.806323 6.069310 45 H 2.548818 3.861791 3.477729 8.049281 4.410261 46 H 2.756492 4.803650 4.175086 8.525122 5.056950 47 H 2.704896 4.535584 4.423418 9.433454 5.598573 48 H 3.435119 5.728401 5.400113 10.195728 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007543 8.961580 7.862373 6.660558 27 C 8.639133 9.535590 9.288874 8.078750 7.007695 28 C 10.025496 10.920465 10.649301 9.419003 8.374431 29 C 10.786261 11.782323 11.638443 10.462435 9.334675 30 C 10.268266 11.367149 11.386866 10.303465 9.083360 31 C 8.911380 10.036436 10.117919 9.085113 7.830567 32 H 7.761413 8.185154 7.909290 7.165194 6.686170 33 H 8.994886 9.944509 9.993469 9.095102 8.052678 34 H 5.046313 5.933757 5.780068 4.672030 3.486327 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940126 4.261125 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190150 8.970359 8.591799 7.330647 6.363152 42 H 11.865149 12.848925 12.675958 11.480415 10.375950 43 H 10.999974 12.151717 12.254728 11.216857 9.963313 44 H 7.014835 8.169443 8.490481 7.730032 6.501688 45 H 5.329028 6.429458 6.741463 6.042619 4.859320 46 H 6.421429 7.399886 7.262377 6.094707 4.867636 47 H 6.813356 7.961422 8.092913 7.109049 5.797980 48 H 7.821818 8.914315 8.894379 7.769385 6.492920 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541926 5.454294 6.250327 7.045526 7.114165 33 H 3.003863 3.439696 3.809143 3.825687 3.427342 34 H 3.193491 3.610494 4.997590 5.877850 5.633202 35 H 2.759083 4.045832 5.007390 5.058867 4.098642 36 H 7.272078 8.294960 9.591129 10.017105 9.193428 37 H 8.274166 9.081176 10.453934 11.100057 10.457233 38 H 9.982902 10.554110 11.939677 12.772534 12.313099 39 H 8.090883 8.121504 9.406842 10.543294 10.526771 40 H 5.850888 6.085933 7.431123 8.438510 8.276089 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959724 4.887282 4.937913 4.012277 45 H 3.452594 4.467017 5.684714 6.104645 5.407503 46 H 3.330279 3.687995 4.792466 5.498565 5.264550 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985636 4.160224 0.000000 34 H 4.430154 4.904157 4.871771 0.000000 35 H 2.818474 7.099682 4.746424 3.496034 0.000000 36 H 7.823064 8.658692 8.503196 5.196762 5.216680 37 H 9.077265 8.223406 9.177920 5.574810 6.812902 38 H 10.968046 8.931104 10.784767 6.955775 8.937268 39 H 9.386361 7.220450 9.367255 4.969293 8.062793 40 H 7.080899 6.347633 7.469324 2.716927 5.603333 41 H 3.370826 5.078897 4.003746 3.170889 4.529640 42 H 3.392104 7.810203 4.588064 6.932726 6.068785 43 H 2.137154 7.923260 3.976932 6.554194 4.568835 44 H 2.783445 5.160957 2.709673 3.634153 2.581676 45 H 4.090471 4.596335 3.803750 2.544769 3.047866 46 H 4.263417 7.280267 6.127758 2.638603 3.063296 47 H 4.439472 8.510897 6.752211 3.891695 2.521596 48 H 3.086874 7.768241 5.615351 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743710 10.009861 7.271404 5.399491 42 H 11.085380 12.184616 13.843446 11.519454 9.460386 43 H 9.704461 11.105264 13.066681 11.492363 9.196628 44 H 5.979356 7.016387 8.971320 8.255878 6.075089 45 H 4.761628 5.419011 7.242102 6.629226 4.570229 46 H 5.819867 6.867585 8.431889 6.314243 3.971998 47 H 5.435427 7.015247 8.902931 7.514364 5.115272 48 H 6.733474 8.114481 9.912034 8.024173 5.638484 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933762 4.492462 0.000000 45 H 4.541888 7.159915 6.058749 1.774487 0.000000 46 H 3.526083 6.463853 6.099975 4.760914 4.392314 47 H 4.919927 6.935398 6.024054 4.927446 4.838893 48 H 3.562830 5.198341 4.597862 4.426217 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695673985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151904697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 2988 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000243 -0.000003206 -0.000002201 2 9 -0.000000409 -0.000001474 -0.000001112 3 9 0.000002490 0.000003102 0.000001550 4 8 0.000000714 0.000001063 0.000000238 5 7 -0.000002183 0.000000807 0.000001183 6 7 -0.000002401 0.000001367 0.000001390 7 7 -0.000002869 0.000002422 0.000002446 8 7 0.000000462 -0.000001046 -0.000000728 9 7 -0.000000300 0.000001681 0.000001194 10 6 -0.000002810 0.000002445 0.000002496 11 6 -0.000002393 0.000001115 0.000001448 12 6 -0.000001392 -0.000000242 0.000000156 13 6 0.000000285 -0.000000081 -0.000000056 14 6 0.000000834 -0.000001331 -0.000001116 15 6 0.000002511 -0.000001081 -0.000001377 16 6 0.000000210 -0.000001780 -0.000001304 17 6 -0.000000563 -0.000002867 -0.000001835 18 6 -0.000000092 -0.000001563 -0.000001176 19 6 -0.000000071 0.000000972 0.000000994 20 6 -0.000000182 -0.000000909 -0.000000531 21 6 -0.000001031 -0.000001381 -0.000000766 22 6 -0.000001155 -0.000000681 -0.000000253 23 6 -0.000000259 0.000000448 0.000000337 24 6 0.000000616 0.000000924 0.000000369 25 6 0.000000606 0.000000268 -0.000000028 26 6 0.000000820 0.000000301 0.000000091 27 6 0.000001392 0.000001506 0.000000780 28 6 0.000001868 0.000001911 0.000000895 29 6 0.000001441 0.000001240 0.000000498 30 6 0.000000695 0.000000043 -0.000000121 31 6 0.000000324 -0.000000317 -0.000000379 32 1 -0.000003155 0.000003151 0.000003017 33 1 -0.000002250 0.000000932 0.000001195 34 1 0.000000522 0.000000496 0.000000209 35 1 0.000000482 -0.000002052 -0.000001494 36 1 -0.000000913 -0.000003521 -0.000002240 37 1 -0.000001637 -0.000002280 -0.000001207 38 1 -0.000001672 -0.000001122 -0.000000331 39 1 0.000001275 0.000001795 0.000000972 40 1 0.000001279 0.000000632 0.000000129 41 1 0.000001704 0.000002111 0.000001102 42 1 0.000001787 0.000001581 0.000000652 43 1 0.000000448 -0.000000568 -0.000000509 44 1 -0.000001859 -0.000001066 -0.000000187 45 1 -0.000001801 -0.000000726 -0.000000037 46 1 0.000002961 -0.000000320 -0.000000966 47 1 0.000002998 -0.000001894 -0.000002086 48 1 0.000002917 -0.000000805 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001490 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 0.000000060 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= 3.23D-11 DEPred=-7.75D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.60433099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 -0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 -0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 -0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-9.792223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974802 6.693975 2 9 0 -2.038129 10.787584 2.824712 3 9 0 2.440948 9.512467 0.035171 4 8 0 1.047967 8.396773 4.481100 5 7 0 1.087943 11.138989 5.108308 6 7 0 2.083360 10.848640 5.971071 7 7 0 2.747603 12.428232 4.491601 8 7 0 -0.526357 7.362083 6.472248 9 7 0 3.815193 4.285608 11.925227 10 6 0 3.051654 11.648978 5.561528 11 6 0 1.503437 12.072353 4.231496 12 6 0 -0.148080 10.400036 5.135559 13 6 0 -0.088708 9.166192 4.191895 14 6 0 -1.387573 8.313192 4.362778 15 6 0 -1.368398 7.090117 3.438880 16 6 0 -1.515884 7.867163 5.790907 17 6 0 -2.201036 7.295018 8.054206 18 6 0 -0.886083 7.039123 7.760471 19 6 0 3.019299 4.756716 11.220317 20 6 0 0.115069 6.461039 8.663559 21 6 0 -0.087273 6.431127 10.051187 22 6 0 0.859986 5.870689 10.893296 23 6 0 2.038728 5.334186 10.354919 24 6 0 2.256663 5.367983 8.970766 25 6 0 1.300292 5.927588 8.137030 26 6 0 0.048404 9.649377 2.757047 27 6 0 1.189590 9.340265 2.017450 28 6 0 1.330599 9.824674 0.724677 29 6 0 0.366473 10.621250 0.122431 30 6 0 -0.777355 10.936645 0.850033 31 6 0 -0.915589 10.450051 2.140769 32 1 0 4.011457 11.675340 6.058960 33 1 0 0.873578 12.455471 3.441216 34 1 0 0.878917 7.970454 5.343519 35 1 0 -2.246654 8.942981 4.115819 36 1 0 -2.738713 7.101033 8.971626 37 1 0 -0.983907 6.867242 10.480750 38 1 0 0.701031 5.852573 11.966630 39 1 0 3.171249 4.953697 8.558863 40 1 0 1.460912 5.950228 7.064510 41 1 0 1.965241 8.729729 2.462913 42 1 0 0.512655 10.983701 -0.889364 43 1 0 -1.563613 11.555343 0.430265 44 1 0 -0.969565 11.061133 4.855778 45 1 0 -0.295171 10.072931 6.166295 46 1 0 -0.483387 6.483233 3.642201 47 1 0 -2.259509 6.476100 3.593537 48 1 0 -1.340541 7.402889 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240706 4.790768 0.000000 5 N 5.404227 3.887238 5.496628 2.813314 0.000000 6 N 5.880668 5.185554 6.094927 3.050197 1.348895 7 N 7.594301 5.326675 5.334369 4.375104 2.190194 8 N 2.554237 5.227239 7.407092 2.741122 4.327969 9 N 9.347171 12.623646 13.060706 8.942832 10.043759 10 C 7.166388 5.842778 5.956363 3.969751 2.078860 11 C 6.565013 4.021487 5.004107 3.712094 1.346330 12 C 4.052350 3.010397 5.788333 2.423202 1.440328 13 C 4.016546 2.880684 4.878259 1.402738 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745352 3.807494 5.653683 2.938094 5.021351 16 C 1.737269 4.195225 7.175796 2.927356 4.236827 17 C 1.715935 6.290642 9.527330 4.953480 5.854213 18 C 2.542637 6.303958 8.767373 4.042033 5.266844 19 C 8.187102 11.508046 12.167955 7.909058 9.045451 20 C 3.981205 7.579406 9.442987 4.702162 5.955628 21 C 4.702655 8.660629 10.779941 6.014848 6.926553 22 C 6.077075 9.883166 11.561179 6.894395 7.827709 23 C 6.762002 10.152061 11.140781 6.697969 7.882046 24 C 6.290517 9.251557 9.851679 5.549019 7.041945 25 C 4.973160 7.936330 8.932668 4.418864 6.031330 26 C 5.250952 2.377754 3.626516 2.353827 2.971197 27 C 6.422945 3.628302 2.350528 2.641932 3.577589 28 C 7.600968 4.084810 1.343788 4.028585 4.582852 29 C 7.841916 3.621063 2.353818 4.940721 5.064340 30 C 6.917147 2.347579 3.612445 4.792432 4.653299 31 C 5.584532 1.357130 4.071725 3.680850 3.646240 32 H 7.950020 6.917077 6.590186 4.692645 3.120632 33 H 6.755080 3.411739 4.766452 4.193424 2.135012 34 H 4.103579 4.773863 5.744241 0.976776 3.184122 35 H 2.854102 2.261195 6.240963 3.359509 4.114246 36 H 2.453040 7.201807 10.606796 6.015206 6.773005 37 H 4.428905 8.665760 11.306501 6.516423 7.169624 38 H 6.780368 10.743929 12.600867 7.913689 8.667899 39 H 7.116238 9.698059 9.693764 5.743801 7.382705 40 H 4.909275 7.322512 7.941135 3.581914 5.557793 41 H 6.564033 4.515821 2.594784 2.241725 3.684061 42 H 8.880977 4.509914 2.595691 5.985035 6.027201 43 H 7.355699 2.558905 4.512865 5.762480 5.393347 44 H 4.124461 2.311252 6.104770 3.362980 2.074409 45 H 3.460565 3.835988 6.737295 2.730093 2.041768 46 H 4.225132 4.648973 5.544246 2.590450 5.127827 47 H 3.521556 4.385088 6.631424 3.926340 5.936539 48 H 4.645039 3.482841 4.929888 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348830 0.000000 9 N 9.029097 11.077042 7.618972 0.000000 10 C 1.321310 1.358097 5.657654 9.762114 0.000000 11 C 2.204519 1.319944 5.597113 11.187989 2.084516 12 C 2.424593 3.593499 3.340508 9.959586 3.461156 13 C 3.273221 4.333058 2.940469 9.943087 4.231075 14 C 4.589387 5.835223 2.469041 10.024013 5.680775 15 C 5.696764 6.822402 3.159797 10.332133 6.695201 16 C 4.677202 6.377215 1.303263 8.881318 5.934404 17 C 5.943377 7.970638 2.304699 7.761208 7.263688 18 C 5.150919 7.275416 1.375945 6.857772 6.449177 19 C 8.095807 10.207918 6.473313 1.162879 8.917747 20 C 5.511325 7.742278 2.454619 5.390909 6.720182 21 C 6.393232 8.655102 3.724014 4.831617 7.565439 22 C 7.106682 9.356611 4.867429 3.508648 8.162094 23 C 7.044808 9.230736 5.076137 2.592529 7.992447 24 C 6.250264 8.375623 4.238423 3.511323 7.190675 25 C 5.433353 7.592249 2.857608 4.834383 6.514198 26 C 3.988637 4.244571 4.400543 11.270059 4.569795 27 C 4.324943 4.252572 5.167485 11.428359 4.621463 28 C 5.398130 4.793343 6.522822 12.739968 5.448416 29 C 6.099672 5.293827 7.193016 13.832571 6.152251 30 C 5.866555 5.283103 6.667068 13.710861 6.112848 31 C 4.880961 4.781065 5.333738 12.494650 5.373829 32 H 2.099694 2.149602 6.274293 9.437147 1.081367 33 H 3.231972 2.148492 6.090121 12.139942 3.144864 34 H 3.182524 4.908110 1.902351 8.094361 4.277833 35 H 5.081586 6.101704 3.318345 10.928127 6.122463 36 H 6.804430 8.862806 3.348067 7.720366 8.114242 37 H 6.752545 8.984358 4.064765 5.637616 7.959240 38 H 7.925796 10.163848 5.828666 3.486416 8.952602 39 H 6.529205 8.520022 4.881248 3.491906 7.336560 40 H 5.057419 7.088016 2.508655 5.651563 6.104520 41 H 4.100111 4.290291 4.914599 10.616399 4.393600 42 H 7.039242 6.003037 8.269764 14.831890 6.964418 43 H 6.670860 5.986899 7.427307 14.625825 6.902124 44 H 3.257205 3.977301 4.061081 10.898567 4.124785 45 H 2.509431 4.196488 2.737838 9.140760 3.748454 46 H 5.573922 6.819369 2.963678 9.587276 6.547156 47 H 6.605473 7.829787 3.475018 10.541220 7.670730 48 H 6.033845 6.809996 4.161058 11.277622 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406633 2.952257 2.506222 1.501652 2.481448 17 C 7.152563 4.730145 4.783375 3.914721 4.694306 18 C 6.595216 4.327881 4.230244 3.663204 4.348721 19 C 10.230346 8.882772 8.860130 8.893530 9.232952 20 C 7.284064 5.294501 5.230216 4.917837 5.467512 21 C 8.259697 6.318175 6.466211 6.131145 6.767433 22 C 9.124376 7.394777 7.527891 7.325640 7.875342 23 C 9.120621 7.595176 7.562614 7.517963 7.907174 24 C 8.244793 6.768543 6.539478 6.571778 6.834368 25 C 7.283721 5.577581 5.289799 5.211593 5.526843 26 C 3.187778 2.501882 1.520215 2.534915 3.003671 27 C 3.530552 3.554585 2.528350 3.632796 3.691468 28 C 4.168898 4.687580 3.803897 4.786315 4.704178 29 C 4.503643 5.044318 4.345678 5.136570 5.145631 30 C 4.233927 4.364592 3.844057 4.426539 4.674104 31 C 3.585344 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156851 6.582598 7.538696 33 H 1.080761 2.852962 3.508400 4.808384 5.814937 34 H 4.295602 2.645910 1.921543 2.493251 3.074585 35 H 4.885645 2.750798 2.170793 1.093454 2.159325 36 H 8.073332 5.684208 5.842366 4.953422 5.699926 37 H 8.504895 6.461448 6.755461 6.299468 7.055880 38 H 9.958003 8.250088 8.488243 8.260477 8.862087 39 H 8.496056 7.238755 6.887877 7.048134 7.168467 40 H 6.745975 5.109844 4.582103 4.582229 4.738094 41 H 3.809762 3.794613 2.720034 3.876126 3.841093 42 H 5.328229 6.089083 5.429933 6.190920 6.118175 43 H 4.911563 5.047599 4.693958 5.099725 5.387775 44 H 2.743726 1.090947 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746397 4.181841 46 H 5.960956 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093167 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590170 2.535975 1.466988 4.228035 0.000000 21 C 4.717320 3.033518 2.501027 3.717702 1.402621 22 C 5.972021 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207085 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217948 5.720222 10.217205 6.712438 27 C 4.871201 7.219543 6.525792 10.442677 7.322247 28 C 6.131966 8.520188 7.885136 11.776857 8.707319 29 C 6.577224 8.976022 8.528785 12.829392 9.503759 30 C 5.863393 8.196855 7.934523 12.654995 9.048683 31 C 4.511671 6.824614 6.573915 11.416461 7.715003 32 H 6.717556 7.858963 6.955253 8.688575 7.011042 33 H 5.681826 7.573850 7.147671 11.152997 7.986327 34 H 2.438421 4.158142 3.134367 7.031792 3.726186 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824673 2.748183 2.727459 4.585514 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024651 2.679260 4.596060 2.151553 41 H 4.892627 7.118906 6.249185 9.674089 6.856975 42 H 7.645509 10.047784 9.609153 13.845685 10.576904 43 H 6.507029 8.756778 8.636389 13.551739 9.826344 44 H 3.372592 5.092159 4.961933 9.806327 6.069307 45 H 2.548818 3.861778 3.477725 8.049285 4.410260 46 H 2.756493 4.803655 4.175084 8.525111 5.056944 47 H 2.704897 4.535594 4.423418 9.433444 5.598569 48 H 3.435119 5.728406 5.400111 10.195719 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973708 9.007535 8.961580 7.862382 6.660567 27 C 8.639120 9.535577 9.288869 8.078754 7.007701 28 C 10.025483 10.920452 10.649295 9.419006 8.374436 29 C 10.786250 11.782313 11.638440 10.462441 9.334681 30 C 10.268259 11.367142 11.386867 10.303474 9.083369 31 C 8.911373 10.036431 10.117921 9.085123 7.830578 32 H 7.761394 8.185142 7.909308 7.165241 6.686213 33 H 8.994869 9.944498 9.993476 9.095127 8.052702 34 H 5.046304 5.933750 5.780069 4.672040 3.486339 35 H 6.797126 8.063769 8.385360 7.525356 6.151712 36 H 2.940129 4.261126 5.278180 5.287460 4.288016 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190133 8.970343 8.591791 7.330649 6.363156 42 H 11.865138 12.848915 12.675955 11.480420 10.375955 43 H 10.999968 12.151713 12.254730 11.216866 9.963323 44 H 7.014818 8.169430 8.490483 7.730047 6.501704 45 H 5.329010 6.429445 6.741466 6.042637 4.859339 46 H 6.421427 7.399881 7.262366 6.094692 4.867621 47 H 6.813359 7.961422 8.092904 7.109031 5.797963 48 H 7.821816 8.914311 8.894371 7.769374 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541926 5.454293 6.250323 7.045522 7.114163 33 H 3.003858 3.439692 3.809140 3.825683 3.427337 34 H 3.193489 3.610490 4.997585 5.877846 5.633200 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272074 8.294955 9.591125 10.017103 9.193428 37 H 8.274148 9.081155 10.453913 11.100039 10.457218 38 H 9.982889 10.554093 11.939659 12.772520 12.313089 39 H 8.090899 8.121517 9.406853 10.543306 10.526785 40 H 5.850907 6.085949 7.431137 8.438525 8.276105 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937922 4.012286 45 H 3.452595 4.467015 5.684713 6.104647 5.407508 46 H 3.330281 3.687994 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686140 6.010543 5.442431 48 H 2.666320 3.208605 3.972331 4.292074 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413216 0.000000 33 H 2.985631 4.160225 0.000000 34 H 4.430154 4.904166 4.871772 0.000000 35 H 2.818478 7.099685 4.746422 3.496033 0.000000 36 H 7.823063 8.658677 8.503181 5.196758 5.216680 37 H 9.077250 8.223363 9.177886 5.574794 6.812897 38 H 10.968036 8.931075 10.784745 6.955765 8.937265 39 H 9.386378 7.220523 9.367295 4.969310 8.062797 40 H 7.080917 6.347702 7.469364 2.716954 5.603337 41 H 3.370826 5.078896 4.003743 3.170882 4.529640 42 H 3.392104 7.810198 4.588060 6.932723 6.068788 43 H 2.137154 7.923257 3.976928 6.554193 4.568839 44 H 2.783453 5.160957 2.709676 3.634154 2.581678 45 H 4.090476 4.596333 3.803752 2.544770 3.047872 46 H 4.263419 7.280270 6.127755 2.638595 3.063296 47 H 4.439475 8.510900 6.752208 3.891689 2.521595 48 H 3.086877 7.768242 5.615347 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326254 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301513 4.961917 4.303815 0.000000 40 H 4.753765 4.299854 4.961626 2.480205 0.000000 41 H 8.194094 8.743686 10.009840 7.271416 5.399507 42 H 11.085379 12.184598 13.843430 11.519465 9.460400 43 H 9.704462 11.105251 13.066672 11.492378 9.196644 44 H 5.979337 7.016355 8.971299 8.255904 6.075118 45 H 4.761613 5.418978 7.242081 6.629254 4.570262 46 H 5.819875 6.867586 8.431886 6.314223 3.971976 47 H 5.435440 7.015258 8.902936 7.514340 5.115245 48 H 6.733481 8.114481 9.912032 8.024160 5.638470 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933771 4.492472 0.000000 45 H 4.541882 7.159917 6.058756 1.774487 0.000000 46 H 3.526081 6.463853 6.099977 4.760915 4.392313 47 H 4.919926 6.935400 6.024058 4.927447 4.838894 48 H 3.562829 5.198342 4.597864 4.426221 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695335238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151565846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000005 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2042 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2579 477. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000323 -0.000003279 -0.000002211 2 9 -0.000000239 -0.000001609 -0.000000866 3 9 0.000002546 0.000003077 0.000001515 4 8 0.000000743 0.000000632 0.000000633 5 7 -0.000002004 0.000000653 0.000000944 6 7 -0.000002417 0.000001553 0.000001829 7 7 -0.000002834 0.000002291 0.000002328 8 7 0.000000361 -0.000000962 -0.000000861 9 7 -0.000000262 0.000001635 0.000001238 10 6 -0.000002890 0.000002347 0.000002287 11 6 -0.000002422 0.000001528 0.000001631 12 6 -0.000001507 -0.000000448 0.000000061 13 6 0.000000161 -0.000000127 -0.000000184 14 6 0.000000904 -0.000001249 -0.000001148 15 6 0.000002558 -0.000001041 -0.000001392 16 6 0.000000531 -0.000001642 -0.000001293 17 6 -0.000000527 -0.000002796 -0.000001881 18 6 -0.000000103 -0.000001639 -0.000001052 19 6 -0.000000340 0.000001182 0.000000749 20 6 -0.000000140 -0.000000928 -0.000000635 21 6 -0.000000996 -0.000001416 -0.000000732 22 6 -0.000000954 -0.000000798 -0.000000272 23 6 -0.000000204 0.000000404 0.000000336 24 6 0.000000616 0.000000929 0.000000584 25 6 0.000000646 0.000000264 0.000000060 26 6 0.000000540 0.000000418 0.000000004 27 6 0.000001476 0.000001551 0.000000650 28 6 0.000001755 0.000001960 0.000000969 29 6 0.000001494 0.000001222 0.000000459 30 6 0.000000766 0.000000037 -0.000000167 31 6 0.000000284 -0.000000396 -0.000000242 32 1 -0.000003205 0.000003128 0.000002992 33 1 -0.000002235 0.000000940 0.000001226 34 1 0.000000607 0.000000527 0.000000217 35 1 0.000000453 -0.000001928 -0.000001554 36 1 -0.000000945 -0.000003525 -0.000002231 37 1 -0.000001684 -0.000002313 -0.000001182 38 1 -0.000001700 -0.000001139 -0.000000384 39 1 0.000001216 0.000001856 0.000000978 40 1 0.000001296 0.000000649 0.000000135 41 1 0.000001664 0.000002145 0.000001026 42 1 0.000001776 0.000001585 0.000000656 43 1 0.000000442 -0.000000558 -0.000000511 44 1 -0.000001918 -0.000000986 -0.000000318 45 1 -0.000001844 -0.000000722 -0.000000044 46 1 0.000002951 -0.000000323 -0.000000970 47 1 0.000002989 -0.000001885 -0.000002076 48 1 0.000002918 -0.000000804 -0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003525 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000064 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= -4.14D-11 DEPred=-9.79D-12 R= 4.23D+00 Trust test= 4.23D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.55225566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.649599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974791 6.693970 2 9 0 -2.038126 10.787587 2.824721 3 9 0 2.440938 9.512465 0.035161 4 8 0 1.047966 8.396767 4.481098 5 7 0 1.087951 11.138983 5.108308 6 7 0 2.083366 10.848629 5.971072 7 7 0 2.747618 12.428218 4.491602 8 7 0 -0.526357 7.362088 6.472249 9 7 0 3.815196 4.285625 11.925234 10 6 0 3.051665 11.648961 5.561528 11 6 0 1.503450 12.072347 4.231498 12 6 0 -0.148074 10.400035 5.135556 13 6 0 -0.088706 9.166190 4.191893 14 6 0 -1.387573 8.313195 4.362778 15 6 0 -1.368406 7.090120 3.438879 16 6 0 -1.515884 7.867165 5.790907 17 6 0 -2.201040 7.295008 8.054202 18 6 0 -0.886085 7.039121 7.760470 19 6 0 3.019301 4.756730 11.220322 20 6 0 0.115068 6.461041 8.663560 21 6 0 -0.087286 6.431108 10.051186 22 6 0 0.859975 5.870674 10.893296 23 6 0 2.038730 5.334195 10.354923 24 6 0 2.256675 5.368012 8.970773 25 6 0 1.300303 5.927613 8.137035 26 6 0 0.048404 9.649376 2.757045 27 6 0 1.189586 9.340263 2.017444 28 6 0 1.330592 9.824673 0.724671 29 6 0 0.366466 10.621253 0.122430 30 6 0 -0.777359 10.936649 0.850036 31 6 0 -0.915590 10.450053 2.140772 32 1 0 4.011468 11.675318 6.058960 33 1 0 0.873593 12.455469 3.441218 34 1 0 0.878917 7.970453 5.343519 35 1 0 -2.246652 8.942987 4.115822 36 1 0 -2.738719 7.101018 8.971619 37 1 0 -0.983930 6.867204 10.480747 38 1 0 0.701011 5.852542 11.966629 39 1 0 3.171271 4.953745 8.558873 40 1 0 1.460932 5.950268 7.064517 41 1 0 1.965238 8.729724 2.462903 42 1 0 0.512645 10.983705 -0.889365 43 1 0 -1.563617 11.555349 0.430273 44 1 0 -0.969556 11.061135 4.855773 45 1 0 -0.295170 10.072932 6.166292 46 1 0 -0.483396 6.483233 3.642198 47 1 0 -2.259518 6.476107 3.593538 48 1 0 -1.340549 7.402894 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878586 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240704 4.790773 0.000000 5 N 5.404238 3.887236 5.496631 2.813315 0.000000 6 N 5.880677 5.185552 6.094935 3.050197 1.348895 7 N 7.594312 5.326678 5.334373 4.375103 2.190194 8 N 2.554237 5.227232 7.407095 2.741120 4.327962 9 N 9.347172 12.623638 13.060715 8.942830 10.043747 10 C 7.166397 5.842777 5.956369 3.969749 2.078860 11 C 6.565025 4.021490 5.004110 3.712096 1.346330 12 C 4.052361 3.010390 5.788333 2.423203 1.440328 13 C 4.016550 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985206 5.901188 2.439844 3.830028 15 C 3.745344 3.807490 5.653684 2.938094 5.021351 16 C 1.737269 4.195219 7.175797 2.927355 4.236826 17 C 1.715935 6.290638 9.527334 4.953482 5.854220 18 C 2.542637 6.303953 8.767378 4.042034 5.266844 19 C 8.187103 11.508038 12.167964 7.909057 9.045439 20 C 3.981206 7.579399 9.442994 4.702162 5.955624 21 C 4.702655 8.660628 10.779955 6.014856 6.926565 22 C 6.077075 9.883164 11.561193 6.894401 7.827716 23 C 6.762003 10.152053 11.140790 6.697968 7.882037 24 C 6.290518 9.251544 9.851680 5.549010 7.041921 25 C 4.973161 7.936318 8.932669 4.418854 6.031306 26 C 5.250955 2.377753 3.626516 2.353829 2.971199 27 C 6.422948 3.628301 2.350528 2.641937 3.577592 28 C 7.600969 4.084809 1.343788 4.028590 4.582855 29 C 7.841916 3.621063 2.353818 4.940725 5.064342 30 C 6.917146 2.347579 3.612445 4.792434 4.653300 31 C 5.584532 1.357130 4.071725 3.680850 3.646241 32 H 7.950028 6.917077 6.590194 4.692642 3.120632 33 H 6.755093 3.411745 4.766453 4.193426 2.135012 34 H 4.103582 4.773859 5.744247 0.976776 3.184117 35 H 2.854103 2.261189 6.240961 3.359508 4.114244 36 H 2.453039 7.201804 10.606800 6.015208 6.773015 37 H 4.428905 8.665764 11.306520 6.516437 7.169650 38 H 6.780368 10.743929 12.600885 7.913699 8.667914 39 H 7.116239 9.698042 9.693760 5.743785 7.382668 40 H 4.909277 7.322495 7.941128 3.581892 5.557754 41 H 6.564037 4.515820 2.594784 2.241731 3.684064 42 H 8.880976 4.509914 2.595691 5.985039 6.027203 43 H 7.355697 2.558906 4.512865 5.762482 5.393347 44 H 4.124477 2.311242 6.104764 3.362981 2.074409 45 H 3.460576 3.835978 6.737298 2.730096 2.041769 46 H 4.225124 4.648970 5.544248 2.590450 5.127828 47 H 3.521543 4.385084 6.631425 3.926340 5.936538 48 H 4.645031 3.482838 4.929889 3.325334 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383811 6.348823 0.000000 9 N 9.029081 11.077023 7.618973 0.000000 10 C 1.321310 1.358097 5.657644 9.762092 0.000000 11 C 2.204519 1.319944 5.597108 11.187975 2.084516 12 C 2.424593 3.593499 3.340504 9.959581 3.461156 13 C 3.273221 4.333058 2.940467 9.943085 4.231074 14 C 4.589385 5.835222 2.469042 10.024014 5.680772 15 C 5.696764 6.822402 3.159802 10.332141 6.695199 16 C 4.677199 6.377213 1.303263 8.881318 5.934400 17 C 5.943382 7.970645 2.304699 7.761209 7.263693 18 C 5.150916 7.275415 1.375945 6.857772 6.449174 19 C 8.095791 10.207900 6.473313 1.162879 8.917727 20 C 5.511318 7.742271 2.454619 5.390909 6.720173 21 C 6.393242 8.655113 3.724015 4.831616 7.565449 22 C 7.106688 9.356616 4.867431 3.508648 8.162099 23 C 7.044794 9.230721 5.076138 2.592529 7.992430 24 C 6.250232 8.375590 4.238423 3.511323 7.190638 25 C 5.433322 7.592218 2.857607 4.834383 6.514164 26 C 3.988640 4.244574 4.400542 11.270059 4.569797 27 C 4.324949 4.252574 5.167487 11.428363 4.621467 28 C 5.398136 4.793347 6.522824 12.739973 5.448422 29 C 6.099676 5.293833 7.193016 13.832573 6.152257 30 C 5.866558 5.283109 6.667066 13.710860 6.112852 31 C 4.880963 4.781070 5.333734 12.494647 5.373831 32 H 2.099694 2.149602 6.274282 9.437121 1.081367 33 H 3.231973 2.148492 6.090118 12.139930 3.144864 34 H 3.182517 4.908103 1.902350 8.094359 4.277824 35 H 5.081583 6.101703 3.318345 10.928126 6.122461 36 H 6.804438 8.862816 3.348067 7.720368 8.114250 37 H 6.752571 8.984386 4.064768 5.637615 7.959268 38 H 7.925812 10.163865 5.828668 3.486415 8.952618 39 H 6.529158 8.519972 4.881246 3.491907 7.336505 40 H 5.057370 7.087968 2.508652 5.651563 6.104467 41 H 4.100118 4.290292 4.914604 10.616406 4.393603 42 H 7.039248 6.003043 8.269764 14.831894 6.964425 43 H 6.670862 5.986906 7.427303 14.625822 6.902128 44 H 3.257205 3.977301 4.061080 10.898563 4.124785 45 H 2.509433 4.196489 2.737833 9.140757 3.748455 46 H 5.573922 6.819368 2.963684 9.587286 6.547154 47 H 6.605472 7.829787 3.475024 10.541229 7.670728 48 H 6.033846 6.809997 4.161062 11.277630 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152571 4.730154 4.783378 3.914721 4.694301 18 C 6.595216 4.327884 4.230246 3.663204 4.348722 19 C 10.230333 8.882766 8.860128 8.893531 9.232959 20 C 7.284060 5.294500 5.230217 4.917838 5.467516 21 C 8.259708 6.318187 6.466219 6.131148 6.767434 22 C 9.124382 7.394785 7.527896 7.325643 7.875345 23 C 9.120611 7.595172 7.562613 7.517965 7.907181 24 C 8.244767 6.768527 6.539470 6.571778 6.834377 25 C 7.283697 5.577565 5.289790 5.211592 5.526852 26 C 3.187782 2.501881 1.520215 2.534913 3.003670 27 C 3.530556 3.554585 2.528351 3.632797 3.691469 28 C 4.168902 4.687579 3.803897 4.786315 4.704178 29 C 4.503647 5.044315 4.345677 5.136568 5.145630 30 C 4.233932 4.364588 3.844057 4.426537 4.674102 31 C 3.585348 3.091976 2.557173 3.118692 3.630327 32 H 3.128483 4.447562 5.156849 6.582594 7.538693 33 H 1.080761 2.852962 3.508403 4.808387 5.814940 34 H 4.295598 2.645908 1.921543 2.493252 3.074589 35 H 4.885646 2.750796 2.170792 1.093455 2.159325 36 H 8.073342 5.684218 5.842370 4.953421 5.699920 37 H 8.504921 6.461472 6.755476 6.299473 7.055878 38 H 9.958018 8.250103 8.488253 8.260481 8.862088 39 H 8.496016 7.238731 6.887863 7.048133 7.168479 40 H 6.745936 5.109816 4.582085 4.582227 4.738108 41 H 3.809764 3.794615 2.720036 3.876128 3.841094 42 H 5.328234 6.089080 5.429933 6.190918 6.118174 43 H 4.911568 5.047594 4.693957 5.099721 5.387773 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746394 4.181840 46 H 5.960958 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715212 3.508133 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720223 10.217204 6.712439 27 C 4.871202 7.219547 6.525796 10.442681 7.322252 28 C 6.131966 8.520191 7.885139 11.776862 8.707324 29 C 6.577223 8.976023 8.528787 12.829395 9.503761 30 C 5.863391 8.196854 7.934522 12.654993 9.048682 31 C 4.511668 6.824613 6.573913 11.416458 7.715001 32 H 6.717552 7.858967 6.955248 8.688550 7.011031 33 H 5.681828 7.573859 7.147673 11.152986 7.986325 34 H 2.438421 4.158144 3.134368 7.031790 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892630 7.118912 6.249192 9.674096 6.856982 42 H 7.645508 10.047784 9.609154 13.845688 10.576906 43 H 6.507026 8.756776 8.636386 13.551736 9.826342 44 H 3.372595 5.092172 4.961938 9.806324 6.069310 45 H 2.548816 3.861788 3.477728 8.049282 4.410261 46 H 2.756492 4.803651 4.175086 8.525120 5.056949 47 H 2.704896 4.535586 4.423418 9.433453 5.598572 48 H 3.435119 5.728402 5.400113 10.195726 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007541 8.961580 7.862375 6.660560 27 C 8.639131 9.535588 9.288874 8.078752 7.007698 28 C 10.025494 10.920463 10.649301 9.419005 8.374433 29 C 10.786259 11.782321 11.638443 10.462437 9.334677 30 C 10.268264 11.367147 11.386866 10.303467 9.083362 31 C 8.911377 10.036434 10.117919 9.085115 7.830569 32 H 7.761403 8.185145 7.909288 7.165198 6.686174 33 H 8.994881 9.944505 9.993468 9.095105 8.052682 34 H 5.046311 5.933755 5.780068 4.672032 3.486329 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190148 8.970357 8.591798 7.330649 6.363155 42 H 11.865147 12.848923 12.675958 11.480417 10.375952 43 H 10.999971 12.151715 12.254728 11.216859 9.963315 44 H 7.014832 8.169440 8.490482 7.730035 6.501692 45 H 5.329023 6.429455 6.741464 6.042623 4.859324 46 H 6.421429 7.399885 7.262375 6.094704 4.867634 47 H 6.813357 7.961422 8.092912 7.109045 5.797977 48 H 7.821818 8.914314 8.894378 7.769383 6.492918 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454296 6.250329 7.045529 7.114167 33 H 3.003863 3.439694 3.809142 3.825687 3.427343 34 H 3.193491 3.610494 4.997590 5.877850 5.633202 35 H 2.759083 4.045832 5.007389 5.058867 4.098641 36 H 7.272077 8.294959 9.591128 10.017104 9.193427 37 H 8.274162 9.081172 10.453930 11.100053 10.457229 38 H 9.982899 10.554107 11.939674 12.772531 12.313096 39 H 8.090887 8.121508 9.406846 10.543298 10.526774 40 H 5.850893 6.085938 7.431127 8.438514 8.276093 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726530 3.959723 4.887281 4.937913 4.012276 45 H 3.452594 4.467018 5.684714 6.104644 5.407503 46 H 3.330280 3.687995 4.792466 5.498566 5.264550 47 H 4.011964 4.752240 5.686139 6.010542 5.442429 48 H 2.666319 3.208605 3.972331 4.292073 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985637 4.160224 0.000000 34 H 4.430154 4.904156 4.871771 0.000000 35 H 2.818474 7.099682 4.746425 3.496034 0.000000 36 H 7.823063 8.658685 8.503193 5.196760 5.216680 37 H 9.077261 8.223391 9.177912 5.574806 6.812901 38 H 10.968043 8.931091 10.784760 6.955773 8.937267 39 H 9.386365 7.220460 9.367261 4.969297 8.062794 40 H 7.080903 6.347643 7.469331 2.716933 5.603335 41 H 3.370826 5.078899 4.003744 3.170889 4.529640 42 H 3.392104 7.810206 4.588063 6.932726 6.068785 43 H 2.137154 7.923262 3.976934 6.554194 4.568834 44 H 2.783445 5.160957 2.709674 3.634153 2.581676 45 H 4.090471 4.596334 3.803751 2.544770 3.047866 46 H 4.263417 7.280267 6.127758 2.638601 3.063296 47 H 4.439473 8.510897 6.752211 3.891694 2.521596 48 H 3.086875 7.768241 5.615351 3.736396 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743706 10.009858 7.271408 5.399496 42 H 11.085380 12.184612 13.843442 11.519458 9.460390 43 H 9.704460 11.105259 13.066678 11.492366 9.196632 44 H 5.979353 7.016381 8.971316 8.255884 6.075096 45 H 4.761624 5.419004 7.242097 6.629233 4.570237 46 H 5.819869 6.867585 8.431889 6.314239 3.971994 47 H 5.435430 7.015250 8.902933 7.514360 5.115267 48 H 6.733475 8.114481 9.912034 8.024171 5.638481 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933762 4.492461 0.000000 45 H 4.541888 7.159915 6.058749 1.774487 0.000000 46 H 3.526083 6.463854 6.099976 4.760914 4.392314 47 H 4.919927 6.935398 6.024055 4.927446 4.838892 48 H 3.562830 5.198341 4.597863 4.426218 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696313794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152544486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000003 -0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1643 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3334 925. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 3 cycles NFock= 3 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 -0.000000191 -0.000003198 -0.000002221 2 9 -0.000000497 -0.000001440 -0.000001071 3 9 0.000002485 0.000003101 0.000001554 4 8 0.000000701 0.000001061 0.000000218 5 7 -0.000002225 0.000000903 0.000001177 6 7 -0.000002369 0.000001302 0.000001382 7 7 -0.000002941 0.000002491 0.000002463 8 7 0.000000384 -0.000000983 -0.000000822 9 7 -0.000000249 0.000001653 0.000001240 10 6 -0.000002766 0.000002436 0.000002505 11 6 -0.000002362 0.000001039 0.000001373 12 6 -0.000001449 -0.000000257 0.000000194 13 6 0.000000256 -0.000000054 -0.000000097 14 6 0.000000835 -0.000001317 -0.000001065 15 6 0.000002524 -0.000001085 -0.000001384 16 6 0.000000232 -0.000001799 -0.000001339 17 6 -0.000000544 -0.000002887 -0.000001839 18 6 -0.000000125 -0.000001576 -0.000001064 19 6 -0.000000292 0.000001095 0.000000801 20 6 -0.000000180 -0.000000902 -0.000000577 21 6 -0.000000997 -0.000001405 -0.000000698 22 6 -0.000001044 -0.000000734 -0.000000278 23 6 -0.000000202 0.000000420 0.000000394 24 6 0.000000607 0.000000917 0.000000487 25 6 0.000000657 0.000000241 0.000000004 26 6 0.000000828 0.000000303 0.000000133 27 6 0.000001336 0.000001526 0.000000807 28 6 0.000001837 0.000001942 0.000000858 29 6 0.000001438 0.000001228 0.000000525 30 6 0.000000707 0.000000043 -0.000000135 31 6 0.000000495 -0.000000379 -0.000000457 32 1 -0.000003152 0.000003153 0.000003021 33 1 -0.000002224 0.000000913 0.000001229 34 1 0.000000554 0.000000485 0.000000229 35 1 0.000000491 -0.000002081 -0.000001479 36 1 -0.000000920 -0.000003527 -0.000002236 37 1 -0.000001655 -0.000002282 -0.000001206 38 1 -0.000001685 -0.000001120 -0.000000381 39 1 0.000001243 0.000001820 0.000000970 40 1 0.000001280 0.000000641 0.000000110 41 1 0.000001718 0.000002102 0.000001099 42 1 0.000001783 0.000001575 0.000000671 43 1 0.000000452 -0.000000569 -0.000000508 44 1 -0.000001832 -0.000001073 -0.000000173 45 1 -0.000001798 -0.000000704 -0.000000064 46 1 0.000002946 -0.000000316 -0.000000973 47 1 0.000002996 -0.000001895 -0.000002088 48 1 0.000002915 -0.000000809 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000060 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -3.09D-11 DEPred=-7.65D-12 R= 4.04D+00 Trust test= 4.04D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.36619103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000014 0.000004 NO Predicted change in Energy=-7.030586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974802 6.693975 2 9 0 -2.038128 10.787584 2.824713 3 9 0 2.440948 9.512466 0.035171 4 8 0 1.047967 8.396772 4.481101 5 7 0 1.087944 11.138989 5.108307 6 7 0 2.083362 10.848640 5.971068 7 7 0 2.747602 12.428234 4.491599 8 7 0 -0.526357 7.362083 6.472248 9 7 0 3.815192 4.285608 11.925227 10 6 0 3.051655 11.648979 5.561525 11 6 0 1.503436 12.072353 4.231495 12 6 0 -0.148079 10.400037 5.135559 13 6 0 -0.088707 9.166192 4.191895 14 6 0 -1.387573 8.313193 4.362779 15 6 0 -1.368399 7.090117 3.438881 16 6 0 -1.515884 7.867163 5.790907 17 6 0 -2.201036 7.295017 8.054206 18 6 0 -0.886083 7.039123 7.760471 19 6 0 3.019298 4.756716 11.220317 20 6 0 0.115068 6.461039 8.663560 21 6 0 -0.087275 6.431123 10.051187 22 6 0 0.859984 5.870685 10.893296 23 6 0 2.038728 5.334185 10.354919 24 6 0 2.256664 5.367986 8.970767 25 6 0 1.300293 5.927590 8.137030 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189590 9.340265 2.017450 28 6 0 1.330599 9.824673 0.724677 29 6 0 0.366473 10.621250 0.122432 30 6 0 -0.777355 10.936645 0.850033 31 6 0 -0.915588 10.450051 2.140769 32 1 0 4.011458 11.675342 6.058956 33 1 0 0.873577 12.455472 3.441215 34 1 0 0.878918 7.970454 5.343520 35 1 0 -2.246653 8.942982 4.115820 36 1 0 -2.738713 7.101032 8.971626 37 1 0 -0.983910 6.867236 10.480750 38 1 0 0.701028 5.852567 11.966630 39 1 0 3.171251 4.953702 8.558864 40 1 0 1.460914 5.950233 7.064511 41 1 0 1.965241 8.729728 2.462913 42 1 0 0.512655 10.983701 -0.889364 43 1 0 -1.563612 11.555343 0.430266 44 1 0 -0.969565 11.061133 4.855779 45 1 0 -0.295169 10.072932 6.166295 46 1 0 -0.483388 6.483233 3.642201 47 1 0 -2.259510 6.476101 3.593538 48 1 0 -1.340541 7.402890 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878587 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629169 4.240706 4.790768 0.000000 5 N 5.404229 3.887237 5.496627 2.813315 0.000000 6 N 5.880671 5.185553 6.094925 3.050197 1.348895 7 N 7.594302 5.326674 5.334369 4.375106 2.190194 8 N 2.554236 5.227239 7.407092 2.741122 4.327970 9 N 9.347171 12.623645 13.060706 8.942831 10.043760 10 C 7.166390 5.842776 5.956361 3.969752 2.078860 11 C 6.565014 4.021485 5.004107 3.712095 1.346330 12 C 4.052351 3.010397 5.788333 2.423202 1.440328 13 C 4.016546 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745352 3.807493 5.653683 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927356 4.236827 17 C 1.715935 6.290641 9.527330 4.953481 5.854215 18 C 2.542637 6.303958 8.767373 4.042034 5.266846 19 C 8.187102 11.508045 12.167956 7.909058 9.045452 20 C 3.981205 7.579405 9.442988 4.702162 5.955630 21 C 4.702655 8.660630 10.779942 6.014849 6.926557 22 C 6.077075 9.883167 11.561180 6.894396 7.827712 23 C 6.762002 10.152060 11.140782 6.697969 7.882048 24 C 6.290517 9.251555 9.851678 5.549018 7.041945 25 C 4.973160 7.936329 8.932668 4.418863 6.031329 26 C 5.250952 2.377754 3.626516 2.353827 2.971196 27 C 6.422945 3.628302 2.350528 2.641933 3.577588 28 C 7.600968 4.084810 1.343788 4.028586 4.582851 29 C 7.841916 3.621063 2.353818 4.940721 5.064339 30 C 6.917147 2.347579 3.612445 4.792432 4.653297 31 C 5.584532 1.357130 4.071725 3.680849 3.646239 32 H 7.950023 6.917076 6.590184 4.692646 3.120632 33 H 6.755080 3.411737 4.766453 4.193425 2.135012 34 H 4.103580 4.773863 5.744241 0.976776 3.184122 35 H 2.854102 2.261194 6.240962 3.359509 4.114246 36 H 2.453040 7.201807 10.606796 6.015206 6.773008 37 H 4.428905 8.665761 11.306503 6.516426 7.169630 38 H 6.780368 10.743930 12.600869 7.913691 8.667904 39 H 7.116238 9.698057 9.693762 5.743799 7.382702 40 H 4.909276 7.322510 7.941133 3.581911 5.557790 41 H 6.564033 4.515821 2.594784 2.241726 3.684061 42 H 8.880976 4.509914 2.595691 5.985036 6.027200 43 H 7.355699 2.558905 4.512865 5.762480 5.393345 44 H 4.124461 2.311252 6.104771 3.362980 2.074409 45 H 3.460567 3.835988 6.737295 2.730093 2.041768 46 H 4.225131 4.648973 5.544245 2.590450 5.127828 47 H 3.521556 4.385087 6.631424 3.926340 5.936539 48 H 4.645038 3.482840 4.929888 3.325333 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383822 6.348832 0.000000 9 N 9.029099 11.077046 7.618972 0.000000 10 C 1.321310 1.358097 5.657656 9.762117 0.000000 11 C 2.204519 1.319944 5.597114 11.187991 2.084516 12 C 2.424593 3.593499 3.340508 9.959586 3.461156 13 C 3.273221 4.333058 2.940469 9.943086 4.231075 14 C 4.589388 5.835223 2.469041 10.024013 5.680775 15 C 5.696764 6.822403 3.159797 10.332133 6.695201 16 C 4.677204 6.377216 1.303263 8.881317 5.934405 17 C 5.943380 7.970640 2.304699 7.761208 7.263691 18 C 5.150921 7.275419 1.375945 6.857771 6.449180 19 C 8.095809 10.207922 6.473312 1.162879 8.917750 20 C 5.511328 7.742281 2.454619 5.390908 6.720185 21 C 6.393237 8.655108 3.724014 4.831616 7.565446 22 C 7.106688 9.356616 4.867430 3.508648 8.162100 23 C 7.044810 9.230740 5.076137 2.592529 7.992451 24 C 6.250264 8.375624 4.238423 3.511323 7.190676 25 C 5.433352 7.592249 2.857608 4.834383 6.514199 26 C 3.988636 4.244571 4.400543 11.270059 4.569794 27 C 4.324942 4.252572 5.167485 11.428359 4.621462 28 C 5.398128 4.793342 6.522822 12.739968 5.448415 29 C 6.099669 5.293826 7.193016 13.832570 6.152249 30 C 5.866553 5.283101 6.667068 13.710861 6.112846 31 C 4.880960 4.781064 5.333737 12.494649 5.373827 32 H 2.099694 2.149602 6.274295 9.437152 1.081367 33 H 3.231972 2.148492 6.090122 12.139944 3.144864 34 H 3.182524 4.908112 1.902351 8.094360 4.277834 35 H 5.081586 6.101703 3.318345 10.928126 6.122463 36 H 6.804434 8.862809 3.348067 7.720366 8.114246 37 H 6.752553 8.984365 4.064765 5.637615 7.959248 38 H 7.925803 10.163856 5.828666 3.486416 8.952610 39 H 6.529202 8.520021 4.881247 3.491906 7.336558 40 H 5.057415 7.088014 2.508654 5.651563 6.104517 41 H 4.100110 4.290292 4.914599 10.616399 4.393600 42 H 7.039240 6.003035 8.269764 14.831890 6.964416 43 H 6.670858 5.986897 7.427306 14.625824 6.902121 44 H 3.257205 3.977301 4.061080 10.898566 4.124785 45 H 2.509432 4.196488 2.737838 9.140760 3.748454 46 H 5.573922 6.819371 2.963679 9.587276 6.547157 47 H 6.605474 7.829788 3.475019 10.541220 7.670731 48 H 6.033845 6.809996 4.161058 11.277622 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152565 4.730146 4.783375 3.914721 4.694305 18 C 6.595217 4.327882 4.230245 3.663204 4.348721 19 C 10.230348 8.882772 8.860130 8.893530 9.232952 20 C 7.284066 5.294501 5.230217 4.917837 5.467512 21 C 8.259701 6.318178 6.466212 6.131146 6.767433 22 C 9.124380 7.394779 7.527892 7.325640 7.875342 23 C 9.120624 7.595176 7.562614 7.517963 7.907174 24 C 8.244793 6.768541 6.539477 6.571778 6.834368 25 C 7.283721 5.577579 5.289797 5.211593 5.526844 26 C 3.187778 2.501882 1.520215 2.534914 3.003671 27 C 3.530553 3.554585 2.528350 3.632796 3.691468 28 C 4.168898 4.687580 3.803897 4.786315 4.704178 29 C 4.503642 5.044318 4.345678 5.136569 5.145630 30 C 4.233925 4.364592 3.844057 4.426539 4.674103 31 C 3.585342 3.091979 2.557175 3.118695 3.630328 32 H 3.128483 4.447563 5.156851 6.582598 7.538697 33 H 1.080761 2.852962 3.508400 4.808383 5.814937 34 H 4.295603 2.645910 1.921543 2.493251 3.074585 35 H 4.885644 2.750798 2.170793 1.093454 2.159325 36 H 8.073334 5.684209 5.842366 4.953422 5.699925 37 H 8.504901 6.461452 6.755464 6.299469 7.055880 38 H 9.958008 8.250091 8.488245 8.260478 8.862086 39 H 8.496054 7.238752 6.887875 7.048134 7.168468 40 H 6.745973 5.109840 4.582100 4.582228 4.738095 41 H 3.809763 3.794613 2.720034 3.876126 3.841093 42 H 5.328228 6.089083 5.429933 6.190919 6.118174 43 H 4.911561 5.047598 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822934 4.235049 45 H 3.313023 1.091353 2.182444 2.746398 4.181841 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093166 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033518 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942127 3.759571 2.452700 2.423958 25 C 4.146938 3.759790 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720222 10.217205 6.712439 27 C 4.871201 7.219544 6.525792 10.442677 7.322248 28 C 6.131966 8.520188 7.885136 11.776857 8.707320 29 C 6.577224 8.976022 8.528785 12.829392 9.503759 30 C 5.863393 8.196855 7.934523 12.654994 9.048683 31 C 4.511670 6.824614 6.573914 11.416461 7.715003 32 H 6.717558 7.858967 6.955257 8.688580 7.011047 33 H 5.681826 7.573851 7.147672 11.152999 7.986328 34 H 2.438422 4.158143 3.134367 7.031791 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748182 2.727459 4.585513 2.162159 38 H 6.863880 5.080325 4.649582 2.670627 3.409378 39 H 6.174065 5.881998 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892627 7.118906 6.249186 9.674089 6.856976 42 H 7.645509 10.047784 9.609153 13.845685 10.576904 43 H 6.507029 8.756778 8.636388 13.551738 9.826344 44 H 3.372591 5.092160 4.961933 9.806327 6.069307 45 H 2.548818 3.861780 3.477726 8.049285 4.410260 46 H 2.756493 4.803655 4.175084 8.525111 5.056944 47 H 2.704897 4.535593 4.423418 9.433444 5.598569 48 H 3.435119 5.728406 5.400111 10.195719 6.506959 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973709 9.007536 8.961580 7.862381 6.660566 27 C 8.639121 9.535578 9.288869 8.078754 7.007700 28 C 10.025484 10.920454 10.649296 9.419006 8.374435 29 C 10.786252 11.782314 11.638440 10.462440 9.334680 30 C 10.268260 11.367143 11.386867 10.303473 9.083368 31 C 8.911374 10.036432 10.117921 9.085122 7.830576 32 H 7.761401 8.185149 7.909313 7.165242 6.686214 33 H 8.994873 9.944501 9.993478 9.095127 8.052701 34 H 5.046305 5.933751 5.780069 4.672039 3.486338 35 H 6.797126 8.063770 8.385360 7.525356 6.151711 36 H 2.940128 4.261126 5.278181 5.287461 4.288017 37 H 1.085667 2.136178 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190135 8.970344 8.591791 7.330649 6.363155 42 H 11.865139 12.848916 12.675955 11.480419 10.375954 43 H 10.999969 12.151714 12.254730 11.216865 9.963322 44 H 7.014819 8.169431 8.490483 7.730046 6.501702 45 H 5.329012 6.429447 6.741466 6.042635 4.859337 46 H 6.421426 7.399881 7.262366 6.094692 4.867622 47 H 6.813359 7.961422 8.092904 7.109032 5.797964 48 H 7.821816 8.914311 8.894372 7.769374 6.492910 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454291 6.250321 7.045520 7.114160 33 H 3.003858 3.439693 3.809141 3.825683 3.427336 34 H 3.193489 3.610490 4.997585 5.877847 5.633201 35 H 2.759085 4.045832 5.007391 5.058870 4.098645 36 H 7.272075 8.294956 9.591126 10.017103 9.193428 37 H 8.274150 9.081157 10.453916 11.100041 10.457220 38 H 9.982890 10.554094 11.939661 12.772521 12.313090 39 H 8.090897 8.121515 9.406851 10.543305 10.526783 40 H 5.850905 6.085947 7.431135 8.438523 8.276103 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887288 4.937922 4.012286 45 H 3.452595 4.467015 5.684713 6.104647 5.407508 46 H 3.330280 3.687994 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686139 6.010543 5.442431 48 H 2.666320 3.208605 3.972331 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413214 0.000000 33 H 2.985630 4.160225 0.000000 34 H 4.430154 4.904167 4.871774 0.000000 35 H 2.818478 7.099685 4.746421 3.496034 0.000000 36 H 7.823063 8.658682 8.503182 5.196759 5.216680 37 H 9.077252 8.223372 9.177891 5.574796 6.812898 38 H 10.968038 8.931085 10.784750 6.955766 8.937265 39 H 9.386376 7.220522 9.367294 4.969308 8.062796 40 H 7.080915 6.347699 7.469362 2.716951 5.603337 41 H 3.370826 5.078895 4.003745 3.170882 4.529640 42 H 3.392104 7.810195 4.588060 6.932723 6.068788 43 H 2.137154 7.923255 3.976926 6.554193 4.568839 44 H 2.783453 5.160957 2.709675 3.634154 2.581678 45 H 4.090476 4.596333 3.803751 2.544770 3.047872 46 H 4.263419 7.280271 6.127755 2.638596 3.063296 47 H 4.439475 8.510901 6.752208 3.891690 2.521595 48 H 3.086876 7.768242 5.615347 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326253 0.000000 38 H 4.728693 2.465038 0.000000 39 H 6.301514 4.961917 4.303815 0.000000 40 H 4.753766 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743689 10.009842 7.271414 5.399504 42 H 11.085379 12.184601 13.843432 11.519464 9.460398 43 H 9.704462 11.105253 13.066673 11.492376 9.196642 44 H 5.979338 7.016358 8.971301 8.255902 6.075115 45 H 4.761615 5.418983 7.242084 6.629251 4.570259 46 H 5.819874 6.867586 8.431886 6.314224 3.971978 47 H 5.435439 7.015257 8.902935 7.514342 5.115247 48 H 6.733480 8.114481 9.912031 8.024160 5.638470 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933771 4.492472 0.000000 45 H 4.541882 7.159917 6.058756 1.774487 0.000000 46 H 3.526081 6.463853 6.099977 4.760915 4.392313 47 H 4.919926 6.935399 6.024057 4.927446 4.838895 48 H 3.562829 5.198342 4.597864 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695242826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3151473429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 881. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 881. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2579 477. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000412 -0.000003299 -0.000002188 2 9 -0.000000318 -0.000001571 -0.000000846 3 9 0.000002515 0.000003083 0.000001539 4 8 0.000000738 0.000000651 0.000000609 5 7 -0.000001980 0.000000577 0.000000876 6 7 -0.000002379 0.000001596 0.000001916 7 7 -0.000002823 0.000002199 0.000002234 8 7 0.000000429 -0.000001016 -0.000000716 9 7 -0.000000273 0.000001636 0.000001228 10 6 -0.000002948 0.000002344 0.000002312 11 6 -0.000002411 0.000001682 0.000001713 12 6 -0.000001507 -0.000000510 0.000000044 13 6 0.000000198 -0.000000114 -0.000000126 14 6 0.000000936 -0.000001259 -0.000001182 15 6 0.000002569 -0.000001046 -0.000001387 16 6 0.000000539 -0.000001646 -0.000001246 17 6 -0.000000442 -0.000002794 -0.000001890 18 6 -0.000000135 -0.000001634 -0.000001142 19 6 -0.000000161 0.000001085 0.000000904 20 6 -0.000000169 -0.000000912 -0.000000653 21 6 -0.000001025 -0.000001398 -0.000000794 22 6 -0.000001078 -0.000000742 -0.000000230 23 6 -0.000000248 0.000000426 0.000000312 24 6 0.000000623 0.000000942 0.000000428 25 6 0.000000593 0.000000293 0.000000043 26 6 0.000000543 0.000000378 0.000000059 27 6 0.000001519 0.000001541 0.000000611 28 6 0.000001755 0.000001977 0.000000927 29 6 0.000001507 0.000001205 0.000000479 30 6 0.000000778 0.000000047 -0.000000205 31 6 0.000000311 -0.000000380 -0.000000317 32 1 -0.000003205 0.000003123 0.000002987 33 1 -0.000002247 0.000000948 0.000001216 34 1 0.000000560 0.000000550 0.000000196 35 1 0.000000432 -0.000001911 -0.000001563 36 1 -0.000000935 -0.000003513 -0.000002258 37 1 -0.000001672 -0.000002324 -0.000001186 38 1 -0.000001694 -0.000001152 -0.000000350 39 1 0.000001256 0.000001844 0.000000981 40 1 0.000001300 0.000000650 0.000000158 41 1 0.000001671 0.000002137 0.000001037 42 1 0.000001772 0.000001581 0.000000672 43 1 0.000000439 -0.000000558 -0.000000501 44 1 -0.000001926 -0.000000970 -0.000000318 45 1 -0.000001839 -0.000000732 -0.000000042 46 1 0.000002956 -0.000000324 -0.000000964 47 1 0.000002971 -0.000001894 -0.000002070 48 1 0.000002915 -0.000000797 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003513 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000062 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= 4.73D-11 DEPred=-7.03D-12 R=-6.73D+00 Trust test=-6.73D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-5.87262197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018572D-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 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D3 0.00793 0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00001 -0.00001 0.01010 D9 3.05678 -0.00000 0.00000 -0.00000 -0.00000 3.05678 D10 -0.01234 0.00000 0.00000 0.00001 0.00001 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-0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-1.146203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996087 7.974786 6.693969 2 9 0 -2.038125 10.787590 2.824722 3 9 0 2.440935 9.512463 0.035159 4 8 0 1.047965 8.396765 4.481097 5 7 0 1.087954 11.138981 5.108308 6 7 0 2.083369 10.848625 5.971071 7 7 0 2.747623 12.428213 4.491601 8 7 0 -0.526357 7.362090 6.472250 9 7 0 3.815197 4.285631 11.925236 10 6 0 3.051669 11.648956 5.561527 11 6 0 1.503454 12.072344 4.231498 12 6 0 -0.148073 10.400035 5.135556 13 6 0 -0.088706 9.166190 4.191893 14 6 0 -1.387574 8.313196 4.362779 15 6 0 -1.368409 7.090122 3.438879 16 6 0 -1.515884 7.867165 5.790907 17 6 0 -2.201042 7.295003 8.054200 18 6 0 -0.886085 7.039120 7.760470 19 6 0 3.019302 4.756735 11.220324 20 6 0 0.115067 6.461041 8.663561 21 6 0 -0.087290 6.431102 10.051185 22 6 0 0.859971 5.870669 10.893296 23 6 0 2.038730 5.334199 10.354924 24 6 0 2.256680 5.368023 8.970775 25 6 0 1.300307 5.927622 8.137036 26 6 0 0.048403 9.649376 2.757045 27 6 0 1.189585 9.340261 2.017443 28 6 0 1.330590 9.824672 0.724670 29 6 0 0.366464 10.621253 0.122430 30 6 0 -0.777360 10.936650 0.850037 31 6 0 -0.915590 10.450054 2.140773 32 1 0 4.011472 11.675310 6.058958 33 1 0 0.873597 12.455468 3.441218 34 1 0 0.878917 7.970453 5.343519 35 1 0 -2.246653 8.942990 4.115823 36 1 0 -2.738722 7.101010 8.971616 37 1 0 -0.983938 6.867190 10.480746 38 1 0 0.701003 5.852531 11.966628 39 1 0 3.171279 4.953762 8.558875 40 1 0 1.460939 5.950282 7.064519 41 1 0 1.965236 8.729721 2.462900 42 1 0 0.512643 10.983705 -0.889366 43 1 0 -1.563617 11.555352 0.430274 44 1 0 -0.969554 11.061137 4.855772 45 1 0 -0.295169 10.072932 6.166292 46 1 0 -0.483399 6.483234 3.642196 47 1 0 -2.259521 6.476109 3.593539 48 1 0 -1.340553 7.402896 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240704 4.790773 0.000000 5 N 5.404243 3.887236 5.496632 2.813315 0.000000 6 N 5.880681 5.185552 6.094936 3.050197 1.348895 7 N 7.594317 5.326679 5.334373 4.375102 2.190194 8 N 2.554237 5.227231 7.407096 2.741119 4.327960 9 N 9.347172 12.623636 13.060716 8.942830 10.043743 10 C 7.166401 5.842778 5.956370 3.969748 2.078860 11 C 6.565030 4.021491 5.004111 3.712095 1.346330 12 C 4.052366 3.010390 5.788333 2.423203 1.440328 13 C 4.016552 2.880681 4.878261 1.402739 2.473105 14 C 2.852417 2.985206 5.901188 2.439843 3.830027 15 C 3.745341 3.807489 5.653684 2.938094 5.021351 16 C 1.737269 4.195220 7.175797 2.927355 4.236826 17 C 1.715935 6.290639 9.527335 4.953483 5.854224 18 C 2.542637 6.303953 8.767378 4.042034 5.266845 19 C 8.187103 11.508037 12.167965 7.909057 9.045436 20 C 3.981206 7.579399 9.442995 4.702162 5.955623 21 C 4.702655 8.660630 10.779958 6.014859 6.926569 22 C 6.077075 9.883165 11.561196 6.894404 7.827718 23 C 6.762003 10.152052 11.140791 6.697968 7.882034 24 C 6.290518 9.251541 9.851679 5.549007 7.041912 25 C 4.973161 7.936315 8.932667 4.418851 6.031298 26 C 5.250956 2.377753 3.626516 2.353829 2.971199 27 C 6.422949 3.628301 2.350528 2.641937 3.577592 28 C 7.600970 4.084809 1.343788 4.028590 4.582855 29 C 7.841917 3.621063 2.353818 4.940725 5.064343 30 C 6.917148 2.347579 3.612445 4.792434 4.653300 31 C 5.584534 1.357130 4.071725 3.680850 3.646241 32 H 7.950032 6.917077 6.590195 4.692641 3.120632 33 H 6.755099 3.411746 4.766453 4.193426 2.135012 34 H 4.103583 4.773859 5.744248 0.976776 3.184115 35 H 2.854103 2.261189 6.240961 3.359508 4.114244 36 H 2.453039 7.201806 10.606801 6.015210 6.773020 37 H 4.428905 8.665768 11.306525 6.516442 7.169660 38 H 6.780368 10.743932 12.600890 7.913703 8.667920 39 H 7.116240 9.698038 9.693756 5.743780 7.382655 40 H 4.909278 7.322491 7.941123 3.581885 5.557740 41 H 6.564038 4.515820 2.594784 2.241732 3.684065 42 H 8.880977 4.509914 2.595691 5.985039 6.027204 43 H 7.355698 2.558906 4.512865 5.762482 5.393347 44 H 4.124484 2.311241 6.104763 3.362981 2.074409 45 H 3.460581 3.835977 6.737298 2.730097 2.041769 46 H 4.225121 4.648969 5.544247 2.590451 5.127828 47 H 3.521538 4.385083 6.631425 3.926340 5.936538 48 H 4.645028 3.482838 4.929889 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383808 6.348820 0.000000 9 N 9.029076 11.077017 7.618973 0.000000 10 C 1.321310 1.358097 5.657641 9.762086 0.000000 11 C 2.204520 1.319944 5.597106 11.187970 2.084516 12 C 2.424593 3.593499 3.340503 9.959579 3.461156 13 C 3.273221 4.333057 2.940467 9.943084 4.231073 14 C 4.589384 5.835222 2.469042 10.024015 5.680772 15 C 5.696763 6.822401 3.159804 10.332144 6.695199 16 C 4.677198 6.377213 1.303263 8.881318 5.934399 17 C 5.943385 7.970649 2.304699 7.761209 7.263697 18 C 5.150916 7.275415 1.375945 6.857772 6.449174 19 C 8.095786 10.207894 6.473313 1.162879 8.917720 20 C 5.511316 7.742270 2.454619 5.390909 6.720171 21 C 6.393247 8.655117 3.724016 4.831617 7.565454 22 C 7.106690 9.356619 4.867431 3.508648 8.162101 23 C 7.044790 9.230717 5.076138 2.592529 7.992425 24 C 6.250221 8.375578 4.238422 3.511323 7.190626 25 C 5.433311 7.592207 2.857606 4.834383 6.514152 26 C 3.988640 4.244574 4.400542 11.270059 4.569797 27 C 4.324950 4.252574 5.167487 11.428364 4.621467 28 C 5.398137 4.793347 6.522825 12.739974 5.448423 29 C 6.099678 5.293834 7.193017 13.832574 6.152258 30 C 5.866559 5.283110 6.667066 13.710860 6.112853 31 C 4.880963 4.781070 5.333734 12.494646 5.373832 32 H 2.099694 2.149602 6.274278 9.437113 1.081367 33 H 3.231973 2.148492 6.090117 12.139926 3.144864 34 H 3.182515 4.908101 1.902349 8.094359 4.277822 35 H 5.081582 6.101703 3.318345 10.928126 6.122461 36 H 6.804443 8.862821 3.348067 7.720368 8.114255 37 H 6.752582 8.984397 4.064769 5.637615 7.959279 38 H 7.925818 10.163871 5.828668 3.486416 8.952625 39 H 6.529142 8.519955 4.881246 3.491907 7.336486 40 H 5.057352 7.087951 2.508651 5.651563 6.104448 41 H 4.100119 4.290291 4.914604 10.616407 4.393603 42 H 7.039249 6.003044 8.269765 14.831894 6.964426 43 H 6.670862 5.986907 7.427303 14.625821 6.902129 44 H 3.257206 3.977301 4.061080 10.898561 4.124785 45 H 2.509433 4.196489 2.737832 9.140755 3.748455 46 H 5.573922 6.819367 2.963687 9.587290 6.547154 47 H 6.605471 7.829786 3.475026 10.541233 7.670727 48 H 6.033846 6.809997 4.161063 11.277634 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744098 2.547242 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952257 2.506222 1.501652 2.481448 17 C 7.152575 4.730158 4.783380 3.914721 4.694299 18 C 6.595217 4.327885 4.230246 3.663205 4.348722 19 C 10.230329 8.882765 8.860128 8.893532 9.232962 20 C 7.284059 5.294500 5.230217 4.917838 5.467517 21 C 8.259712 6.318191 6.466222 6.131149 6.767434 22 C 9.124385 7.394788 7.527899 7.325644 7.875346 23 C 9.120608 7.595171 7.562612 7.517965 7.907183 24 C 8.244758 6.768522 6.539467 6.571778 6.834381 25 C 7.283688 5.577560 5.289787 5.211592 5.526856 26 C 3.187783 2.501880 1.520215 2.534913 3.003670 27 C 3.530557 3.554585 2.528351 3.632797 3.691469 28 C 4.168903 4.687579 3.803897 4.786315 4.704178 29 C 4.503649 5.044315 4.345678 5.136568 5.145629 30 C 4.233933 4.364588 3.844057 4.426537 4.674101 31 C 3.585349 3.091975 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156848 6.582593 7.538693 33 H 1.080761 2.852962 3.508403 4.808387 5.814941 34 H 4.295597 2.645907 1.921543 2.493252 3.074591 35 H 4.885646 2.750795 2.170792 1.093455 2.159325 36 H 8.073347 5.684223 5.842372 4.953421 5.699918 37 H 8.504931 6.461480 6.755481 6.299475 7.055878 38 H 9.958024 8.250108 8.488256 8.260482 8.862088 39 H 8.496002 7.238723 6.887858 7.048132 7.168484 40 H 6.745922 5.109807 4.582079 4.582226 4.738113 41 H 3.809765 3.794616 2.720036 3.876128 3.841094 42 H 5.328235 6.089080 5.429933 6.190918 6.118174 43 H 4.911569 5.047593 4.693957 5.099721 5.387772 44 H 2.743725 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746394 4.181839 46 H 5.960958 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715212 3.508133 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530778 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217204 6.712440 27 C 4.871202 7.219548 6.525797 10.442682 7.322252 28 C 6.131966 8.520192 7.885140 11.776863 8.707324 29 C 6.577223 8.976024 8.528787 12.829395 9.503761 30 C 5.863391 8.196855 7.934522 12.654993 9.048682 31 C 4.511668 6.824614 6.573914 11.416458 7.715001 32 H 6.717551 7.858970 6.955248 8.688543 7.011029 33 H 5.681829 7.573863 7.147674 11.152983 7.986325 34 H 2.438421 4.158145 3.134369 7.031790 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892630 7.118913 6.249193 9.674097 6.856983 42 H 7.645508 10.047785 9.609155 13.845689 10.576907 43 H 6.507026 8.756777 8.636387 13.551735 9.826342 44 H 3.372597 5.092177 4.961940 9.806323 6.069311 45 H 2.548817 3.861792 3.477729 8.049280 4.410261 46 H 2.756492 4.803649 4.175086 8.525124 5.056951 47 H 2.704896 4.535583 4.423418 9.433456 5.598573 48 H 3.435119 5.728400 5.400113 10.195729 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007544 8.961580 7.862373 6.660557 27 C 8.639134 9.535590 9.288874 8.078750 7.007695 28 C 10.025497 10.920466 10.649301 9.419003 8.374431 29 C 10.786262 11.782324 11.638443 10.462435 9.334675 30 C 10.268266 11.367149 11.386866 10.303465 9.083360 31 C 8.911380 10.036436 10.117918 9.085112 7.830566 32 H 7.761408 8.185148 7.909281 7.165183 6.686161 33 H 8.994885 9.944507 9.993465 9.095097 8.052675 34 H 5.046313 5.933757 5.780068 4.672029 3.486326 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190151 8.970360 8.591799 7.330647 6.363153 42 H 11.865150 12.848926 12.675959 11.480415 10.375950 43 H 10.999973 12.151717 12.254727 11.216856 9.963313 44 H 7.014836 8.169444 8.490481 7.730031 6.501687 45 H 5.329028 6.429458 6.741463 6.042618 4.859319 46 H 6.421430 7.399887 7.262378 6.094709 4.867638 47 H 6.813356 7.961422 8.092914 7.109051 5.797982 48 H 7.821818 8.914316 8.894381 7.769387 6.492921 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454296 6.250330 7.045530 7.114168 33 H 3.003863 3.439695 3.809143 3.825688 3.427344 34 H 3.193491 3.610495 4.997590 5.877850 5.633202 35 H 2.759083 4.045832 5.007389 5.058867 4.098642 36 H 7.272079 8.294960 9.591129 10.017105 9.193428 37 H 8.274167 9.081177 10.453935 11.100058 10.457234 38 H 9.982902 10.554111 11.939678 12.772535 12.313100 39 H 8.090882 8.121504 9.406842 10.543294 10.526770 40 H 5.850887 6.085932 7.431123 8.438510 8.276088 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959723 4.887280 4.937912 4.012275 45 H 3.452594 4.467018 5.684714 6.104644 5.407502 46 H 3.330279 3.687995 4.792466 5.498565 5.264550 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985638 4.160224 0.000000 34 H 4.430154 4.904153 4.871769 0.000000 35 H 2.818474 7.099681 4.746426 3.496034 0.000000 36 H 7.823064 8.658690 8.503198 5.196761 5.216680 37 H 9.077265 8.223402 9.177921 5.574811 6.812902 38 H 10.968046 8.931099 10.784766 6.955776 8.937268 39 H 9.386360 7.220438 9.367249 4.969292 8.062793 40 H 7.080898 6.347623 7.469319 2.716925 5.603334 41 H 3.370826 5.078899 4.003745 3.170890 4.529640 42 H 3.392104 7.810207 4.588064 6.932727 6.068785 43 H 2.137154 7.923263 3.976935 6.554194 4.568834 44 H 2.783443 5.160958 2.709673 3.634153 2.581676 45 H 4.090470 4.596335 3.803751 2.544769 3.047865 46 H 4.263417 7.280266 6.127758 2.638603 3.063296 47 H 4.439472 8.510896 6.752212 3.891695 2.521596 48 H 3.086874 7.768241 5.615352 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743712 10.009863 7.271404 5.399490 42 H 11.085381 12.184617 13.843446 11.519454 9.460386 43 H 9.704461 11.105264 13.066681 11.492362 9.196628 44 H 5.979359 7.016390 8.971321 8.255876 6.075088 45 H 4.761629 5.419013 7.242102 6.629225 4.570227 46 H 5.819867 6.867585 8.431890 6.314245 3.972000 47 H 5.435426 7.015247 8.902931 7.514366 5.115274 48 H 6.733473 8.114480 9.912035 8.024175 5.638485 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933760 4.492460 0.000000 45 H 4.541889 7.159914 6.058748 1.774487 0.000000 46 H 3.526083 6.463853 6.099975 4.760914 4.392314 47 H 4.919927 6.935398 6.024054 4.927446 4.838892 48 H 3.562830 5.198341 4.597862 4.426217 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3695981790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152212523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000002 -0.000007 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000143 -0.000003193 -0.000002215 2 9 -0.000000447 -0.000001456 -0.000001128 3 9 0.000002488 0.000003102 0.000001548 4 8 0.000000708 0.000001109 0.000000155 5 7 -0.000002296 0.000000954 0.000001256 6 7 -0.000002350 0.000001258 0.000001278 7 7 -0.000002960 0.000002542 0.000002540 8 7 0.000000420 -0.000000994 -0.000000822 9 7 -0.000000294 0.000001683 0.000001199 10 6 -0.000002756 0.000002451 0.000002508 11 6 -0.000002298 0.000000921 0.000001313 12 6 -0.000001440 -0.000000198 0.000000209 13 6 0.000000306 -0.000000046 -0.000000069 14 6 0.000000798 -0.000001352 -0.000001081 15 6 0.000002523 -0.000001074 -0.000001377 16 6 0.000000133 -0.000001785 -0.000001369 17 6 -0.000000611 -0.000002888 -0.000001834 18 6 -0.000000114 -0.000001557 -0.000001090 19 6 -0.000000246 0.000001063 0.000000841 20 6 -0.000000170 -0.000000913 -0.000000527 21 6 -0.000000986 -0.000001414 -0.000000674 22 6 -0.000001027 -0.000000744 -0.000000303 23 6 -0.000000233 0.000000440 0.000000373 24 6 0.000000608 0.000000916 0.000000525 25 6 0.000000679 0.000000228 -0.000000003 26 6 0.000000853 0.000000297 0.000000107 27 6 0.000001341 0.000001509 0.000000825 28 6 0.000001875 0.000001909 0.000000881 29 6 0.000001430 0.000001241 0.000000504 30 6 0.000000685 0.000000044 -0.000000106 31 6 0.000000400 -0.000000335 -0.000000408 32 1 -0.000003152 0.000003157 0.000003022 33 1 -0.000002238 0.000000913 0.000001214 34 1 0.000000556 0.000000466 0.000000245 35 1 0.000000497 -0.000002083 -0.000001476 36 1 -0.000000918 -0.000003536 -0.000002227 37 1 -0.000001658 -0.000002281 -0.000001208 38 1 -0.000001684 -0.000001124 -0.000000380 39 1 0.000001247 0.000001823 0.000000972 40 1 0.000001282 0.000000647 0.000000096 41 1 0.000001714 0.000002101 0.000001110 42 1 0.000001788 0.000001579 0.000000655 43 1 0.000000450 -0.000000567 -0.000000511 44 1 -0.000001835 -0.000001085 -0.000000160 45 1 -0.000001794 -0.000000707 -0.000000051 46 1 0.000002952 -0.000000318 -0.000000971 47 1 0.000002999 -0.000001897 -0.000002090 48 1 0.000002916 -0.000000809 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000072 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= -1.68D-11 DEPred=-1.15D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.50515123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.061510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996084 7.974797 6.693974 2 9 0 -2.038127 10.787587 2.824715 3 9 0 2.440945 9.512462 0.035169 4 8 0 1.047966 8.396771 4.481100 5 7 0 1.087947 11.138988 5.108306 6 7 0 2.083367 10.848637 5.971065 7 7 0 2.747605 12.428232 4.491596 8 7 0 -0.526358 7.362085 6.472250 9 7 0 3.815194 4.285613 11.925229 10 6 0 3.051660 11.648975 5.561520 11 6 0 1.503439 12.072352 4.231493 12 6 0 -0.148076 10.400036 5.135559 13 6 0 -0.088707 9.166192 4.191895 14 6 0 -1.387573 8.313194 4.362780 15 6 0 -1.368403 7.090119 3.438881 16 6 0 -1.515885 7.867164 5.790908 17 6 0 -2.201038 7.295012 8.054205 18 6 0 -0.886084 7.039121 7.760472 19 6 0 3.019299 4.756720 11.220319 20 6 0 0.115068 6.461039 8.663561 21 6 0 -0.087281 6.431114 10.051187 22 6 0 0.859979 5.870677 10.893296 23 6 0 2.038728 5.334188 10.354921 24 6 0 2.256669 5.367997 8.970769 25 6 0 1.300298 5.927601 8.137032 26 6 0 0.048404 9.649377 2.757048 27 6 0 1.189589 9.340263 2.017450 28 6 0 1.330597 9.824671 0.724676 29 6 0 0.366472 10.621249 0.122432 30 6 0 -0.777354 10.936646 0.850034 31 6 0 -0.915588 10.450052 2.140770 32 1 0 4.011464 11.675337 6.058950 33 1 0 0.873578 12.455472 3.441215 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246654 8.942985 4.115822 36 1 0 -2.738716 7.101024 8.971623 37 1 0 -0.983920 6.867219 10.480749 38 1 0 0.701019 5.852552 11.966629 39 1 0 3.171260 4.953722 8.558868 40 1 0 1.460923 5.950250 7.064514 41 1 0 1.965239 8.729725 2.462911 42 1 0 0.512654 10.983700 -0.889364 43 1 0 -1.563612 11.555346 0.430267 44 1 0 -0.969562 11.061134 4.855780 45 1 0 -0.295166 10.072932 6.166296 46 1 0 -0.483392 6.483234 3.642200 47 1 0 -2.259514 6.476104 3.593539 48 1 0 -1.340546 7.402893 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240706 4.790768 0.000000 5 N 5.404234 3.887236 5.496627 2.813315 0.000000 6 N 5.880678 5.185553 6.094923 3.050196 1.348895 7 N 7.594308 5.326672 5.334370 4.375108 2.190194 8 N 2.554236 5.227238 7.407092 2.741122 4.327969 9 N 9.347171 12.623645 13.060706 8.942831 10.043758 10 C 7.166397 5.842775 5.956360 3.969752 2.078860 11 C 6.565019 4.021484 5.004107 3.712096 1.346330 12 C 4.052356 3.010397 5.788333 2.423202 1.440328 13 C 4.016548 2.880684 4.878259 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745349 3.807493 5.653683 2.938094 5.021351 16 C 1.737269 4.195225 7.175795 2.927356 4.236828 17 C 1.715935 6.290643 9.527331 4.953482 5.854220 18 C 2.542637 6.303959 8.767373 4.042035 5.266848 19 C 8.187103 11.508045 12.167956 7.909058 9.045450 20 C 3.981205 7.579406 9.442988 4.702163 5.955630 21 C 4.702655 8.660633 10.779946 6.014853 6.926565 22 C 6.077075 9.883169 11.561183 6.894400 7.827718 23 C 6.762002 10.152060 11.140782 6.697970 7.882046 24 C 6.290518 9.251552 9.851675 5.549015 7.041936 25 C 4.973160 7.936326 8.932665 4.418859 6.031321 26 C 5.250954 2.377754 3.626516 2.353827 2.971196 27 C 6.422946 3.628302 2.350528 2.641932 3.577588 28 C 7.600969 4.084810 1.343788 4.028585 4.582851 29 C 7.841917 3.621063 2.353818 4.940721 5.064338 30 C 6.917149 2.347579 3.612445 4.792432 4.653297 31 C 5.584534 1.357130 4.071725 3.680849 3.646238 32 H 7.950030 6.917075 6.590182 4.692646 3.120632 33 H 6.755085 3.411735 4.766455 4.193426 2.135012 34 H 4.103582 4.773863 5.744241 0.976776 3.184121 35 H 2.854103 2.261195 6.240963 3.359509 4.114245 36 H 2.453039 7.201810 10.606797 6.015208 6.773014 37 H 4.428905 8.665767 11.306510 6.516432 7.169644 38 H 6.780368 10.743933 12.600874 7.913696 8.667913 39 H 7.116239 9.698052 9.693756 5.743793 7.382688 40 H 4.909276 7.322505 7.941126 3.581902 5.557774 41 H 6.564034 4.515821 2.594784 2.241725 3.684061 42 H 8.880977 4.509914 2.595691 5.985035 6.027199 43 H 7.355701 2.558905 4.512865 5.762480 5.393344 44 H 4.124466 2.311252 6.104771 3.362980 2.074409 45 H 3.460574 3.835989 6.737295 2.730093 2.041768 46 H 4.225128 4.648972 5.544244 2.590451 5.127828 47 H 3.521550 4.385087 6.631423 3.926340 5.936539 48 H 4.645035 3.482839 4.929888 3.325334 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383821 6.348832 0.000000 9 N 9.029096 11.077044 7.618972 0.000000 10 C 1.321310 1.358097 5.657655 9.762115 0.000000 11 C 2.204519 1.319944 5.597113 11.187989 2.084516 12 C 2.424593 3.593499 3.340507 9.959584 3.461156 13 C 3.273220 4.333059 2.940468 9.943086 4.231075 14 C 4.589387 5.835224 2.469041 10.024013 5.680775 15 C 5.696764 6.822403 3.159799 10.332136 6.695201 16 C 4.677205 6.377217 1.303263 8.881318 5.934406 17 C 5.943387 7.970646 2.304699 7.761209 7.263698 18 C 5.150924 7.275422 1.375945 6.857772 6.449184 19 C 8.095807 10.207920 6.473313 1.162879 8.917748 20 C 5.511329 7.742282 2.454619 5.390909 6.720187 21 C 6.393247 8.655117 3.724015 4.831616 7.565456 22 C 7.106695 9.356624 4.867430 3.508648 8.162109 23 C 7.044808 9.230739 5.076137 2.592529 7.992450 24 C 6.250253 8.375615 4.238423 3.511323 7.190666 25 C 5.433342 7.592240 2.857607 4.834383 6.514189 26 C 3.988634 4.244571 4.400543 11.270059 4.569793 27 C 4.324940 4.252572 5.167485 11.428359 4.621461 28 C 5.398126 4.793342 6.522822 12.739968 5.448413 29 C 6.099668 5.293825 7.193016 13.832570 6.152247 30 C 5.866552 5.283100 6.667068 13.710860 6.112844 31 C 4.880959 4.781063 5.333737 12.494649 5.373826 32 H 2.099694 2.149602 6.274295 9.437149 1.081367 33 H 3.231972 2.148492 6.090121 12.139942 3.144864 34 H 3.182522 4.908112 1.902352 8.094360 4.277833 35 H 5.081586 6.101703 3.318345 10.928126 6.122463 36 H 6.804442 8.862816 3.348067 7.720367 8.114254 37 H 6.752569 8.984381 4.064767 5.637615 7.959266 38 H 7.925815 10.163868 5.828667 3.486416 8.952623 39 H 6.529185 8.520005 4.881247 3.491906 7.336540 40 H 5.057396 7.087997 2.508653 5.651563 6.104498 41 H 4.100108 4.290293 4.914599 10.616399 4.393599 42 H 7.039238 6.003034 8.269764 14.831890 6.964414 43 H 6.670857 5.986895 7.427306 14.625824 6.902120 44 H 3.257206 3.977300 4.061079 10.898563 4.124785 45 H 2.509432 4.196488 2.737836 9.140757 3.748454 46 H 5.573922 6.819371 2.963681 9.587281 6.547157 47 H 6.605474 7.829788 3.475021 10.541224 7.670731 48 H 6.033844 6.809996 4.161059 11.277626 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152570 4.730151 4.783377 3.914721 4.694303 18 C 6.595219 4.327883 4.230245 3.663204 4.348722 19 C 10.230346 8.882769 8.860129 8.893530 9.232955 20 C 7.284067 5.294501 5.230217 4.917838 5.467514 21 C 8.259708 6.318183 6.466216 6.131147 6.767433 22 C 9.124386 7.394782 7.527894 7.325642 7.875343 23 C 9.120622 7.595174 7.562613 7.517964 7.907177 24 C 8.244784 6.768534 6.539473 6.571778 6.834372 25 C 7.283713 5.577572 5.289794 5.211592 5.526847 26 C 3.187777 2.501881 1.520215 2.534914 3.003671 27 C 3.530553 3.554585 2.528350 3.632796 3.691468 28 C 4.168898 4.687580 3.803897 4.786315 4.704177 29 C 4.503641 5.044318 4.345678 5.136569 5.145630 30 C 4.233924 4.364592 3.844057 4.426539 4.674102 31 C 3.585341 3.091979 2.557175 3.118695 3.630328 32 H 3.128483 4.447563 5.156850 6.582598 7.538697 33 H 1.080761 2.852962 3.508401 4.808383 5.814937 34 H 4.295603 2.645910 1.921543 2.493252 3.074587 35 H 4.885644 2.750798 2.170793 1.093454 2.159325 36 H 8.073340 5.684214 5.842368 4.953422 5.699923 37 H 8.504915 6.461462 6.755470 6.299471 7.055879 38 H 9.958018 8.250097 8.488249 8.260479 8.862087 39 H 8.496040 7.238742 6.887869 7.048133 7.168473 40 H 6.745958 5.109828 4.582093 4.582227 4.738101 41 H 3.809763 3.794613 2.720034 3.876126 3.841092 42 H 5.328227 6.089083 5.429933 6.190919 6.118174 43 H 4.911559 5.047599 4.693958 5.099724 5.387774 44 H 2.743726 1.090947 2.192590 2.822934 4.235048 45 H 3.313023 1.091353 2.182444 2.746398 4.181842 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715214 3.508134 2.174146 1.093167 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217204 6.712439 27 C 4.871201 7.219544 6.525793 10.442677 7.322248 28 C 6.131966 8.520189 7.885137 11.776857 8.707320 29 C 6.577224 8.976023 8.528786 12.829392 9.503759 30 C 5.863393 8.196856 7.934524 12.654994 9.048683 31 C 4.511671 6.824615 6.573915 11.416461 7.715003 32 H 6.717560 7.858974 6.955260 8.688578 7.011049 33 H 5.681827 7.573855 7.147673 11.152997 7.986329 34 H 2.438422 4.158145 3.134369 7.031791 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762713 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674089 6.856976 42 H 7.645509 10.047785 9.609153 13.845685 10.576905 43 H 6.507029 8.756779 8.636389 13.551738 9.826344 44 H 3.372592 5.092164 4.961933 9.806324 6.069307 45 H 2.548820 3.861786 3.477727 8.049282 4.410260 46 H 2.756493 4.803653 4.175085 8.525115 5.056947 47 H 2.704896 4.535590 4.423418 9.433447 5.598570 48 H 3.435119 5.728404 5.400112 10.195722 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973712 9.007539 8.961580 7.862378 6.660562 27 C 8.639124 9.535581 9.288870 8.078751 7.007697 28 C 10.025488 10.920457 10.649296 9.419003 8.374432 29 C 10.786255 11.782317 11.638440 10.462437 9.334677 30 C 10.268263 11.367146 11.386866 10.303470 9.083365 31 C 8.911377 10.036434 10.117921 9.085119 7.830573 32 H 7.761413 8.185159 7.909312 7.165231 6.686204 33 H 8.994879 9.944506 9.993476 9.095119 8.052694 34 H 5.046309 5.933754 5.780069 4.672036 3.486334 35 H 6.797127 8.063770 8.385360 7.525355 6.151710 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190139 8.970348 8.591792 7.330645 6.363152 42 H 11.865143 12.848919 12.675955 11.480416 10.375951 43 H 10.999972 12.151716 12.254730 11.216862 9.963319 44 H 7.014824 8.169434 8.490481 7.730039 6.501695 45 H 5.329018 6.429450 6.741464 6.042627 4.859329 46 H 6.421427 7.399883 7.262370 6.094698 4.867627 47 H 6.813357 7.961422 8.092907 7.109038 5.797970 48 H 7.821817 8.914312 8.894374 7.769378 6.492914 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541923 5.454289 6.250319 7.045517 7.114158 33 H 3.003858 3.439694 3.809142 3.825684 3.427336 34 H 3.193489 3.610490 4.997585 5.877847 5.633201 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272076 8.294957 9.591127 10.017104 9.193430 37 H 8.274157 9.081164 10.453922 11.100047 10.457226 38 H 9.982894 10.554099 11.939666 12.772526 12.313094 39 H 8.090891 8.121509 9.406846 10.543299 10.526778 40 H 5.850898 6.085940 7.431128 8.438517 8.276097 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959728 4.887289 4.937922 4.012286 45 H 3.452595 4.467015 5.684713 6.104647 5.407508 46 H 3.330280 3.687993 4.792464 5.498564 5.264550 47 H 4.011965 4.752239 5.686139 6.010542 5.442430 48 H 2.666319 3.208605 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413212 0.000000 33 H 2.985629 4.160225 0.000000 34 H 4.430154 4.904166 4.871774 0.000000 35 H 2.818478 7.099685 4.746420 3.496034 0.000000 36 H 7.823065 8.658691 8.503187 5.196761 5.216680 37 H 9.077258 8.223392 9.177903 5.574802 6.812900 38 H 10.968042 8.931100 10.784758 6.955770 8.937266 39 H 9.386370 7.220501 9.367281 4.969302 8.062795 40 H 7.080909 6.347680 7.469349 2.716942 5.603335 41 H 3.370826 5.078894 4.003747 3.170882 4.529640 42 H 3.392104 7.810193 4.588061 6.932723 6.068788 43 H 2.137154 7.923253 3.976925 6.554193 4.568839 44 H 2.783453 5.160957 2.709675 3.634153 2.581677 45 H 4.090477 4.596334 3.803751 2.544769 3.047873 46 H 4.263418 7.280271 6.127756 2.638598 3.063296 47 H 4.439475 8.510901 6.752207 3.891692 2.521595 48 H 3.086875 7.768242 5.615346 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326250 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194095 8.743695 10.009847 7.271408 5.399497 42 H 11.085380 12.184607 13.843437 11.519458 9.460392 43 H 9.704464 11.105259 13.066678 11.492371 9.196637 44 H 5.979343 7.016367 8.971307 8.255891 6.075104 45 H 4.761621 5.418993 7.242090 6.629240 4.570246 46 H 5.819872 6.867586 8.431887 6.314231 3.971985 47 H 5.435435 7.015254 8.902933 7.514350 5.115256 48 H 6.733478 8.114481 9.912032 8.024165 5.638475 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446835 5.933771 4.492472 0.000000 45 H 4.541882 7.159917 6.058756 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392314 47 H 4.919925 6.935398 6.024057 4.927446 4.838896 48 H 3.562829 5.198341 4.597862 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694544934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150775558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000000 0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3143 1669. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3086 752. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000404 -0.000003322 -0.000002216 2 9 -0.000000285 -0.000001582 -0.000000854 3 9 0.000002519 0.000003085 0.000001535 4 8 0.000000712 0.000000645 0.000000664 5 7 -0.000001872 0.000000490 0.000000833 6 7 -0.000002451 0.000001675 0.000001953 7 7 -0.000002755 0.000002140 0.000002136 8 7 0.000000426 -0.000001020 -0.000000733 9 7 -0.000000248 0.000001616 0.000001252 10 6 -0.000002979 0.000002322 0.000002349 11 6 -0.000002520 0.000001782 0.000001821 12 6 -0.000001469 -0.000000528 0.000000021 13 6 0.000000195 -0.000000117 -0.000000128 14 6 0.000000937 -0.000001271 -0.000001163 15 6 0.000002563 -0.000001042 -0.000001384 16 6 0.000000544 -0.000001614 -0.000001232 17 6 -0.000000467 -0.000002766 -0.000001863 18 6 -0.000000109 -0.000001647 -0.000001188 19 6 -0.000000371 0.000001222 0.000000714 20 6 -0.000000155 -0.000000925 -0.000000633 21 6 -0.000001011 -0.000001408 -0.000000755 22 6 -0.000000938 -0.000000808 -0.000000279 23 6 -0.000000184 0.000000382 0.000000371 24 6 0.000000609 0.000000931 0.000000584 25 6 0.000000635 0.000000269 0.000000046 26 6 0.000000528 0.000000381 0.000000028 27 6 0.000001518 0.000001543 0.000000605 28 6 0.000001751 0.000001977 0.000000934 29 6 0.000001501 0.000001212 0.000000477 30 6 0.000000787 0.000000037 -0.000000197 31 6 0.000000287 -0.000000383 -0.000000294 32 1 -0.000003199 0.000003124 0.000002983 33 1 -0.000002240 0.000000960 0.000001213 34 1 0.000000547 0.000000565 0.000000166 35 1 0.000000441 -0.000001910 -0.000001569 36 1 -0.000000935 -0.000003514 -0.000002245 37 1 -0.000001679 -0.000002310 -0.000001194 38 1 -0.000001704 -0.000001137 -0.000000385 39 1 0.000001215 0.000001858 0.000000976 40 1 0.000001288 0.000000649 0.000000157 41 1 0.000001665 0.000002144 0.000001034 42 1 0.000001773 0.000001582 0.000000672 43 1 0.000000443 -0.000000560 -0.000000504 44 1 -0.000001924 -0.000000971 -0.000000317 45 1 -0.000001836 -0.000000736 -0.000000048 46 1 0.000002955 -0.000000324 -0.000000966 47 1 0.000002980 -0.000001893 -0.000002073 48 1 0.000002916 -0.000000804 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000070 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= -1.68D-11 DEPred=-9.06D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-7.47693661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000016 0.000004 NO Predicted change in Energy=-1.150770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996089 7.974782 6.693967 2 9 0 -2.038125 10.787591 2.824723 3 9 0 2.440933 9.512462 0.035157 4 8 0 1.047965 8.396765 4.481096 5 7 0 1.087955 11.138979 5.108309 6 7 0 2.083368 10.848623 5.971074 7 7 0 2.747627 12.428208 4.491603 8 7 0 -0.526357 7.362091 6.472250 9 7 0 3.815199 4.285636 11.925237 10 6 0 3.051670 11.648951 5.561530 11 6 0 1.503457 12.072342 4.231499 12 6 0 -0.148073 10.400035 5.135556 13 6 0 -0.088707 9.166190 4.191892 14 6 0 -1.387575 8.313197 4.362779 15 6 0 -1.368410 7.090123 3.438878 16 6 0 -1.515885 7.867165 5.790907 17 6 0 -2.201042 7.295000 8.054199 18 6 0 -0.886086 7.039120 7.760470 19 6 0 3.019304 4.756739 11.220325 20 6 0 0.115067 6.461042 8.663560 21 6 0 -0.087291 6.431100 10.051185 22 6 0 0.859970 5.870668 10.893296 23 6 0 2.038731 5.334202 10.354925 24 6 0 2.256682 5.368028 8.970775 25 6 0 1.300309 5.927625 8.137036 26 6 0 0.048402 9.649376 2.757045 27 6 0 1.189584 9.340261 2.017442 28 6 0 1.330588 9.824672 0.724669 29 6 0 0.366463 10.621253 0.122430 30 6 0 -0.777360 10.936651 0.850037 31 6 0 -0.915590 10.450055 2.140773 32 1 0 4.011473 11.675304 6.058962 33 1 0 0.873602 12.455467 3.441219 34 1 0 0.878916 7.970453 5.343519 35 1 0 -2.246653 8.942991 4.115823 36 1 0 -2.738723 7.101006 8.971615 37 1 0 -0.983940 6.867186 10.480745 38 1 0 0.701002 5.852529 11.966628 39 1 0 3.171282 4.953769 8.558876 40 1 0 1.460942 5.950287 7.064520 41 1 0 1.965235 8.729721 2.462899 42 1 0 0.512642 10.983706 -0.889366 43 1 0 -1.563618 11.555353 0.430274 44 1 0 -0.969553 11.061138 4.855772 45 1 0 -0.295170 10.072932 6.166292 46 1 0 -0.483401 6.483234 3.642195 47 1 0 -2.259523 6.476110 3.593538 48 1 0 -1.340555 7.402897 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240704 4.790774 0.000000 5 N 5.404245 3.887238 5.496633 2.813314 0.000000 6 N 5.880682 5.185553 6.094939 3.050197 1.348895 7 N 7.594319 5.326681 5.334374 4.375100 2.190194 8 N 2.554237 5.227231 7.407096 2.741119 4.327958 9 N 9.347172 12.623636 13.060716 8.942829 10.043738 10 C 7.166402 5.842779 5.956373 3.969746 2.078860 11 C 6.565033 4.021493 5.004112 3.712094 1.346330 12 C 4.052369 3.010390 5.788333 2.423203 1.440328 13 C 4.016553 2.880681 4.878261 1.402739 2.473105 14 C 2.852417 2.985206 5.901187 2.439843 3.830027 15 C 3.745339 3.807490 5.653684 2.938094 5.021351 16 C 1.737269 4.195220 7.175797 2.927354 4.236825 17 C 1.715935 6.290641 9.527335 4.953483 5.854225 18 C 2.542637 6.303954 8.767378 4.042034 5.266844 19 C 8.187103 11.508036 12.167965 7.909056 9.045431 20 C 3.981206 7.579399 9.442995 4.702162 5.955621 21 C 4.702655 8.660630 10.779959 6.014859 6.926568 22 C 6.077075 9.883165 11.561197 6.894404 7.827717 23 C 6.762003 10.152052 11.140791 6.697968 7.882030 24 C 6.290519 9.251540 9.851678 5.549006 7.041907 25 C 4.973161 7.936315 8.932666 4.418849 6.031293 26 C 5.250957 2.377753 3.626516 2.353829 2.971200 27 C 6.422949 3.628301 2.350528 2.641937 3.577593 28 C 7.600970 4.084809 1.343788 4.028590 4.582857 29 C 7.841918 3.621063 2.353818 4.940725 5.064345 30 C 6.917149 2.347579 3.612445 4.792434 4.653302 31 C 5.584535 1.357130 4.071725 3.680850 3.646242 32 H 7.950032 6.917078 6.590197 4.692639 3.120632 33 H 6.755102 3.411749 4.766452 4.193424 2.135012 34 H 4.103583 4.773859 5.744248 0.976776 3.184113 35 H 2.854104 2.261189 6.240961 3.359508 4.114244 36 H 2.453039 7.201807 10.606801 6.015210 6.773022 37 H 4.428904 8.665769 11.306527 6.516444 7.169661 38 H 6.780367 10.743932 12.600891 7.913703 8.667919 39 H 7.116240 9.698037 9.693754 5.743778 7.382648 40 H 4.909278 7.322490 7.941121 3.581882 5.557734 41 H 6.564038 4.515820 2.594784 2.241732 3.684066 42 H 8.880977 4.509914 2.595691 5.985040 6.027205 43 H 7.355699 2.558906 4.512865 5.762482 5.393349 44 H 4.124488 2.311241 6.104763 3.362981 2.074409 45 H 3.460583 3.835976 6.737299 2.730097 2.041769 46 H 4.225119 4.648969 5.544246 2.590451 5.127827 47 H 3.521535 4.385084 6.631425 3.926340 5.936538 48 H 4.645027 3.482838 4.929888 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383805 6.348817 0.000000 9 N 9.029069 11.077008 7.618973 0.000000 10 C 1.321310 1.358097 5.657637 9.762077 0.000000 11 C 2.204520 1.319944 5.597104 11.187964 2.084516 12 C 2.424593 3.593499 3.340502 9.959577 3.461156 13 C 3.273221 4.333056 2.940466 9.943083 4.231073 14 C 4.589384 5.835221 2.469042 10.024015 5.680771 15 C 5.696763 6.822400 3.159804 10.332145 6.695198 16 C 4.677197 6.377212 1.303263 8.881318 5.934398 17 C 5.943385 7.970649 2.304699 7.761209 7.263696 18 C 5.150913 7.275413 1.375945 6.857772 6.449171 19 C 8.095780 10.207886 6.473313 1.162879 8.917712 20 C 5.511312 7.742266 2.454619 5.390909 6.720166 21 C 6.393244 8.655115 3.724016 4.831616 7.565451 22 C 7.106687 9.356615 4.867431 3.508647 8.162097 23 C 7.044784 9.230710 5.076138 2.592529 7.992418 24 C 6.250214 8.375570 4.238422 3.511323 7.190616 25 C 5.433304 7.592200 2.857606 4.834383 6.514144 26 C 3.988642 4.244574 4.400542 11.270058 4.569798 27 C 4.324952 4.252574 5.167487 11.428363 4.621468 28 C 5.398140 4.793348 6.522824 12.739973 5.448425 29 C 6.099680 5.293836 7.193016 13.832573 6.152261 30 C 5.866561 5.283112 6.667065 13.710859 6.112856 31 C 4.880965 4.781072 5.333734 12.494645 5.373834 32 H 2.099694 2.149602 6.274274 9.437102 1.081367 33 H 3.231973 2.148492 6.090116 12.139921 3.144864 34 H 3.182513 4.908097 1.902349 8.094359 4.277819 35 H 5.081582 6.101703 3.318344 10.928126 6.122460 36 H 6.804443 8.862822 3.348067 7.720368 8.114255 37 H 6.752581 8.984397 4.064769 5.637614 7.959278 38 H 7.925816 10.163869 5.828668 3.486415 8.952621 39 H 6.529133 8.519944 4.881246 3.491907 7.336474 40 H 5.057344 7.087942 2.508651 5.651562 6.104438 41 H 4.100121 4.290290 4.914604 10.616406 4.393604 42 H 7.039252 6.003047 8.269764 14.831894 6.964429 43 H 6.670865 5.986910 7.427303 14.625820 6.902132 44 H 3.257205 3.977301 4.061080 10.898560 4.124785 45 H 2.509432 4.196489 2.737831 9.140754 3.748455 46 H 5.573921 6.819366 2.963688 9.587292 6.547152 47 H 6.605471 7.829785 3.475026 10.541234 7.670726 48 H 6.033846 6.809996 4.161064 11.277635 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744099 2.547242 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506222 1.501652 2.481447 17 C 7.152576 4.730159 4.783381 3.914721 4.694298 18 C 6.595216 4.327885 4.230247 3.663205 4.348722 19 C 10.230324 8.882763 8.860127 8.893532 9.232963 20 C 7.284057 5.294500 5.230217 4.917839 5.467518 21 C 8.259711 6.318192 6.466222 6.131149 6.767434 22 C 9.124383 7.394787 7.527899 7.325644 7.875346 23 C 9.120603 7.595169 7.562612 7.517965 7.907184 24 C 8.244751 6.768519 6.539466 6.571778 6.834383 25 C 7.283683 5.577558 5.289786 5.211592 5.526857 26 C 3.187784 2.501881 1.520215 2.534913 3.003670 27 C 3.530557 3.554586 2.528351 3.632797 3.691468 28 C 4.168904 4.687580 3.803897 4.786315 4.704177 29 C 4.503651 5.044315 4.345678 5.136568 5.145629 30 C 4.233935 4.364588 3.844057 4.426537 4.674101 31 C 3.585351 3.091975 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156848 6.582592 7.538692 33 H 1.080761 2.852962 3.508403 4.808388 5.814941 34 H 4.295594 2.645907 1.921542 2.493252 3.074591 35 H 4.885647 2.750795 2.170792 1.093455 2.159325 36 H 8.073349 5.684225 5.842373 4.953421 5.699917 37 H 8.504932 6.461482 6.755482 6.299475 7.055877 38 H 9.958023 8.250108 8.488257 8.260482 8.862088 39 H 8.495994 7.238719 6.887857 7.048132 7.168486 40 H 6.745915 5.109803 4.582077 4.582226 4.738115 41 H 3.809764 3.794616 2.720036 3.876127 3.841094 42 H 5.328237 6.089080 5.429933 6.190918 6.118173 43 H 4.911571 5.047594 4.693957 5.099721 5.387772 44 H 2.743725 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746393 4.181839 46 H 5.960957 4.205223 2.766984 2.164610 1.092196 47 H 6.773834 4.715212 3.508133 2.174146 1.093167 48 H 5.768581 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720224 10.217204 6.712439 27 C 4.871202 7.219548 6.525797 10.442681 7.322252 28 C 6.131966 8.520192 7.885140 11.776862 8.707324 29 C 6.577224 8.976024 8.528787 12.829394 9.503761 30 C 5.863391 8.196856 7.934523 12.654992 9.048682 31 C 4.511669 6.824615 6.573914 11.416457 7.715001 32 H 6.717549 7.858968 6.955244 8.688533 7.011023 33 H 5.681830 7.573865 7.147674 11.152978 7.986323 34 H 2.438421 4.158145 3.134368 7.031789 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214264 6.611138 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596059 2.151553 41 H 4.892630 7.118913 6.249193 9.674096 6.856983 42 H 7.645508 10.047785 9.609155 13.845688 10.576907 43 H 6.507026 8.756777 8.636387 13.551734 9.826342 44 H 3.372598 5.092180 4.961942 9.806322 6.069311 45 H 2.548817 3.861794 3.477729 8.049279 4.410260 46 H 2.756492 4.803648 4.175087 8.525126 5.056952 47 H 2.704896 4.535581 4.423418 9.433457 5.598574 48 H 3.435119 5.728400 5.400113 10.195731 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007544 8.961580 7.862372 6.660556 27 C 8.639135 9.535591 9.288874 8.078749 7.007694 28 C 10.025498 10.920467 10.649301 9.419002 8.374430 29 C 10.786262 11.782324 11.638443 10.462434 9.334674 30 C 10.268267 11.367149 11.386865 10.303464 9.083359 31 C 8.911380 10.036436 10.117918 9.085111 7.830566 32 H 7.761404 8.185142 7.909272 7.165172 6.686151 33 H 8.994885 9.944506 9.993461 9.095092 8.052670 34 H 5.046314 5.933757 5.780068 4.672028 3.486325 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190152 8.970361 8.591799 7.330646 6.363151 42 H 11.865150 12.848926 12.675958 11.480414 10.375949 43 H 10.999974 12.151717 12.254727 11.216856 9.963312 44 H 7.014838 8.169444 8.490480 7.730029 6.501686 45 H 5.329029 6.429458 6.741462 6.042616 4.859317 46 H 6.421430 7.399888 7.262380 6.094711 4.867640 47 H 6.813355 7.961423 8.092916 7.109053 5.797984 48 H 7.821819 8.914316 8.894382 7.769388 6.492923 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541928 5.454298 6.250333 7.045533 7.114171 33 H 3.003863 3.439694 3.809142 3.825689 3.427346 34 H 3.193491 3.610495 4.997590 5.877850 5.633202 35 H 2.759083 4.045832 5.007389 5.058867 4.098642 36 H 7.272079 8.294961 9.591130 10.017105 9.193429 37 H 8.274168 9.081179 10.453936 11.100059 10.457235 38 H 9.982903 10.554112 11.939679 12.772536 12.313100 39 H 8.090881 8.121502 9.406841 10.543293 10.526769 40 H 5.850886 6.085931 7.431121 8.438508 8.276087 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959722 4.887280 4.937911 4.012274 45 H 3.452594 4.467018 5.684715 6.104644 5.407502 46 H 3.330279 3.687994 4.792465 5.498565 5.264549 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972331 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413220 0.000000 33 H 2.985640 4.160224 0.000000 34 H 4.430153 4.904150 4.871768 0.000000 35 H 2.818474 7.099681 4.746427 3.496033 0.000000 36 H 7.823065 8.658689 8.503200 5.196762 5.216680 37 H 9.077266 8.223401 9.177923 5.574812 6.812902 38 H 10.968046 8.931094 10.784765 6.955777 8.937267 39 H 9.386359 7.220424 9.367242 4.969291 8.062793 40 H 7.080897 6.347612 7.469313 2.716923 5.603334 41 H 3.370826 5.078899 4.003743 3.170890 4.529640 42 H 3.392104 7.810211 4.588065 6.932727 6.068785 43 H 2.137154 7.923266 3.976938 6.554193 4.568835 44 H 2.783443 5.160958 2.709674 3.634152 2.581677 45 H 4.090470 4.596335 3.803751 2.544769 3.047864 46 H 4.263417 7.280264 6.127757 2.638604 3.063296 47 H 4.439473 8.510894 6.752213 3.891695 2.521596 48 H 3.086874 7.768241 5.615352 3.736398 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326243 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743713 10.009863 7.271403 5.399488 42 H 11.085381 12.184618 13.843447 11.519453 9.460385 43 H 9.704462 11.105265 13.066681 11.492361 9.196627 44 H 5.979362 7.016392 8.971322 8.255873 6.075085 45 H 4.761631 5.419015 7.242103 6.629222 4.570224 46 H 5.819866 6.867585 8.431890 6.314248 3.972003 47 H 5.435424 7.015245 8.902931 7.514370 5.115277 48 H 6.733472 8.114480 9.912035 8.024178 5.638487 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446832 5.933760 4.492459 0.000000 45 H 4.541889 7.159915 6.058748 1.774487 0.000000 46 H 3.526082 6.463853 6.099975 4.760915 4.392314 47 H 4.919927 6.935398 6.024054 4.927447 4.838891 48 H 3.562830 5.198341 4.597862 4.426218 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696389832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152620603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000001 -0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1101 581. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000117 -0.000003166 -0.000002196 2 9 -0.000000459 -0.000001462 -0.000001114 3 9 0.000002481 0.000003102 0.000001554 4 8 0.000000733 0.000001110 0.000000127 5 7 -0.000002384 0.000001052 0.000001328 6 7 -0.000002311 0.000001170 0.000001217 7 7 -0.000003026 0.000002630 0.000002659 8 7 0.000000424 -0.000000995 -0.000000834 9 7 -0.000000287 0.000001684 0.000001204 10 6 -0.000002716 0.000002471 0.000002465 11 6 -0.000002202 0.000000781 0.000001183 12 6 -0.000001466 -0.000000163 0.000000223 13 6 0.000000310 -0.000000057 -0.000000089 14 6 0.000000793 -0.000001341 -0.000001089 15 6 0.000002520 -0.000001067 -0.000001381 16 6 0.000000100 -0.000001799 -0.000001393 17 6 -0.000000617 -0.000002913 -0.000001848 18 6 -0.000000128 -0.000001540 -0.000001032 19 6 -0.000000187 0.000001017 0.000000896 20 6 -0.000000179 -0.000000905 -0.000000538 21 6 -0.000001005 -0.000001403 -0.000000676 22 6 -0.000001094 -0.000000711 -0.000000282 23 6 -0.000000221 0.000000437 0.000000376 24 6 0.000000617 0.000000920 0.000000460 25 6 0.000000667 0.000000237 -0.000000022 26 6 0.000000854 0.000000309 0.000000123 27 6 0.000001339 0.000001512 0.000000826 28 6 0.000001878 0.000001911 0.000000876 29 6 0.000001427 0.000001238 0.000000511 30 6 0.000000692 0.000000043 -0.000000114 31 6 0.000000421 -0.000000336 -0.000000411 32 1 -0.000003162 0.000003160 0.000003025 33 1 -0.000002239 0.000000901 0.000001217 34 1 0.000000577 0.000000443 0.000000276 35 1 0.000000491 -0.000002085 -0.000001473 36 1 -0.000000912 -0.000003538 -0.000002241 37 1 -0.000001652 -0.000002285 -0.000001208 38 1 -0.000001684 -0.000001124 -0.000000365 39 1 0.000001261 0.000001815 0.000000965 40 1 0.000001285 0.000000647 0.000000090 41 1 0.000001715 0.000002099 0.000001111 42 1 0.000001788 0.000001578 0.000000656 43 1 0.000000448 -0.000000567 -0.000000511 44 1 -0.000001844 -0.000001084 -0.000000162 45 1 -0.000001802 -0.000000707 -0.000000035 46 1 0.000002956 -0.000000318 -0.000000970 47 1 0.000003001 -0.000001893 -0.000002089 48 1 0.000002918 -0.000000807 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000078 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= -7.28D-12 DEPred=-1.15D-11 R= 6.32D-01 Trust test= 6.32D-01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-9.29042351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 0.00000 0.00000 -0.00000 -0.00000 1.86221 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 -0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 0.00000 0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 -0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A59 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A60 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A61 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A62 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A64 2.08111 0.00000 0.00000 -0.00000 -0.00000 2.08111 A65 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A66 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A67 2.13708 0.00000 0.00000 0.00000 0.00000 2.13708 A68 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 A69 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A70 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A71 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A72 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 A73 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A74 2.13403 -0.00000 0.00000 -0.00000 -0.00000 2.13403 A75 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A76 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A77 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00000 0.00000 -0.87300 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00001 0.00001 0.01010 D9 3.05678 0.00000 0.00000 0.00001 0.00001 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00001 -0.00001 -0.01234 D11 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D12 -3.04850 -0.00000 0.00000 -0.00001 -0.00001 -3.04851 D13 0.09834 0.00000 0.00000 -0.00000 -0.00000 0.09834 D14 -1.57562 0.00000 0.00000 0.00000 0.00000 -1.57562 D15 2.56755 0.00000 0.00000 0.00000 0.00000 2.56755 D16 0.51698 0.00000 0.00000 0.00000 0.00000 0.51698 D17 1.45052 -0.00000 0.00000 -0.00000 -0.00000 1.45052 D18 -0.68949 -0.00000 0.00000 -0.00000 -0.00000 -0.68949 D19 -2.74006 -0.00000 0.00000 -0.00000 -0.00000 -2.74007 D20 -0.00501 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D21 3.12896 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D22 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00847 0.00000 0.00000 0.00001 0.00001 0.00848 D25 -3.13862 -0.00000 0.00000 -0.00000 -0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D27 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D28 0.01449 0.00000 0.00000 0.00000 0.00000 0.01449 D29 -3.13913 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0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000015 0.000004 NO Predicted change in Energy=-1.318755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996084 7.974797 6.693975 2 9 0 -2.038126 10.787588 2.824715 3 9 0 2.440945 9.512461 0.035169 4 8 0 1.047966 8.396770 4.481100 5 7 0 1.087948 11.138988 5.108305 6 7 0 2.083369 10.848636 5.971062 7 7 0 2.747604 12.428234 4.491594 8 7 0 -0.526358 7.362086 6.472250 9 7 0 3.815193 4.285613 11.925230 10 6 0 3.051661 11.648976 5.561517 11 6 0 1.503439 12.072352 4.231492 12 6 0 -0.148075 10.400036 5.135560 13 6 0 -0.088707 9.166192 4.191896 14 6 0 -1.387574 8.313195 4.362780 15 6 0 -1.368403 7.090120 3.438881 16 6 0 -1.515885 7.867164 5.790909 17 6 0 -2.201039 7.295011 8.054205 18 6 0 -0.886085 7.039121 7.760472 19 6 0 3.019299 4.756720 11.220319 20 6 0 0.115067 6.461039 8.663561 21 6 0 -0.087282 6.431111 10.051187 22 6 0 0.859978 5.870675 10.893296 23 6 0 2.038728 5.334188 10.354921 24 6 0 2.256670 5.368000 8.970770 25 6 0 1.300299 5.927603 8.137033 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189589 9.340262 2.017450 28 6 0 1.330597 9.824671 0.724676 29 6 0 0.366473 10.621249 0.122432 30 6 0 -0.777354 10.936647 0.850035 31 6 0 -0.915587 10.450053 2.140771 32 1 0 4.011466 11.675339 6.058945 33 1 0 0.873576 12.455472 3.441215 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246653 8.942985 4.115823 36 1 0 -2.738717 7.101023 8.971623 37 1 0 -0.983923 6.867214 10.480749 38 1 0 0.701017 5.852547 11.966629 39 1 0 3.171262 4.953727 8.558869 40 1 0 1.460925 5.950255 7.064515 41 1 0 1.965239 8.729724 2.462912 42 1 0 0.512654 10.983699 -0.889364 43 1 0 -1.563611 11.555346 0.430268 44 1 0 -0.969561 11.061133 4.855782 45 1 0 -0.295164 10.072932 6.166297 46 1 0 -0.483393 6.483234 3.642200 47 1 0 -2.259515 6.476105 3.593539 48 1 0 -1.340546 7.402894 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629171 4.240706 4.790767 0.000000 5 N 5.404236 3.887236 5.496626 2.813315 0.000000 6 N 5.880680 5.185552 6.094920 3.050196 1.348895 7 N 7.594310 5.326670 5.334369 4.375109 2.190194 8 N 2.554236 5.227239 7.407092 2.741122 4.327969 9 N 9.347171 12.623644 13.060706 8.942831 10.043758 10 C 7.166399 5.842774 5.956357 3.969753 2.078860 11 C 6.565020 4.021482 5.004107 3.712097 1.346330 12 C 4.052357 3.010397 5.788333 2.423202 1.440328 13 C 4.016549 2.880684 4.878259 1.402739 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745348 3.807493 5.653682 2.938094 5.021351 16 C 1.737269 4.195225 7.175795 2.927357 4.236829 17 C 1.715935 6.290644 9.527331 4.953483 5.854222 18 C 2.542637 6.303959 8.767373 4.042035 5.266849 19 C 8.187103 11.508045 12.167956 7.909058 9.045451 20 C 3.981205 7.579406 9.442988 4.702163 5.955632 21 C 4.702655 8.660634 10.779947 6.014855 6.926568 22 C 6.077075 9.883170 11.561184 6.894401 7.827721 23 C 6.762003 10.152060 11.140782 6.697970 7.882047 24 C 6.290518 9.251551 9.851674 5.549014 7.041935 25 C 4.973161 7.936325 8.932663 4.418858 6.031320 26 C 5.250954 2.377754 3.626516 2.353827 2.971195 27 C 6.422946 3.628302 2.350528 2.641932 3.577587 28 C 7.600969 4.084810 1.343788 4.028585 4.582850 29 C 7.841917 3.621063 2.353818 4.940721 5.064337 30 C 6.917149 2.347579 3.612445 4.792431 4.653295 31 C 5.584534 1.357130 4.071725 3.680849 3.646237 32 H 7.950033 6.917073 6.590179 4.692647 3.120632 33 H 6.755084 3.411732 4.766456 4.193427 2.135012 34 H 4.103582 4.773864 5.744241 0.976776 3.184122 35 H 2.854103 2.261195 6.240962 3.359509 4.114245 36 H 2.453039 7.201811 10.606797 6.015209 6.773017 37 H 4.428905 8.665769 11.306511 6.516434 7.169649 38 H 6.780368 10.743935 12.600875 7.913697 8.667917 39 H 7.116239 9.698051 9.693754 5.743791 7.382686 40 H 4.909277 7.322503 7.941124 3.581900 5.557771 41 H 6.564033 4.515821 2.594784 2.241725 3.684060 42 H 8.880978 4.509914 2.595691 5.985035 6.027198 43 H 7.355701 2.558905 4.512865 5.762480 5.393343 44 H 4.124466 2.311253 6.104772 3.362980 2.074409 45 H 3.460576 3.835990 6.737295 2.730092 2.041768 46 H 4.225128 4.648972 5.544243 2.590450 5.127828 47 H 3.521550 4.385087 6.631423 3.926340 5.936539 48 H 4.645035 3.482839 4.929887 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383823 6.348834 0.000000 9 N 9.029098 11.077047 7.618972 0.000000 10 C 1.321310 1.358097 5.657657 9.762118 0.000000 11 C 2.204519 1.319944 5.597114 11.187990 2.084516 12 C 2.424593 3.593499 3.340506 9.959583 3.461156 13 C 3.273220 4.333059 2.940468 9.943085 4.231075 14 C 4.589388 5.835224 2.469041 10.024013 5.680776 15 C 5.696764 6.822403 3.159800 10.332137 6.695202 16 C 4.677207 6.377219 1.303263 8.881318 5.934408 17 C 5.943390 7.970649 2.304699 7.761209 7.263702 18 C 5.150927 7.275424 1.375945 6.857772 6.449187 19 C 8.095808 10.207923 6.473313 1.162879 8.917751 20 C 5.511332 7.742285 2.454619 5.390909 6.720190 21 C 6.393252 8.655122 3.724015 4.831616 7.565462 22 C 7.106699 9.356629 4.867430 3.508648 8.162115 23 C 7.044811 9.230742 5.076137 2.592529 7.992453 24 C 6.250253 8.375616 4.238423 3.511323 7.190667 25 C 5.433342 7.592241 2.857607 4.834383 6.514190 26 C 3.988633 4.244570 4.400543 11.270058 4.569791 27 C 4.324937 4.252572 5.167485 11.428358 4.621459 28 C 5.398123 4.793341 6.522822 12.739967 5.448411 29 C 6.099665 5.293823 7.193016 13.832570 6.152244 30 C 5.866549 5.283097 6.667068 13.710860 6.112842 31 C 4.880957 4.781061 5.333737 12.494648 5.373824 32 H 2.099694 2.149602 6.274298 9.437153 1.081367 33 H 3.231972 2.148492 6.090121 12.139943 3.144864 34 H 3.182523 4.908114 1.902352 8.094360 4.277835 35 H 5.081586 6.101702 3.318345 10.928126 6.122463 36 H 6.804447 8.862819 3.348067 7.720367 8.114258 37 H 6.752577 8.984388 4.064767 5.637615 7.959274 38 H 7.925821 10.163874 5.828667 3.486415 8.952630 39 H 6.529182 8.520004 4.881246 3.491906 7.336538 40 H 5.057393 7.087996 2.508652 5.651563 6.104496 41 H 4.100105 4.290294 4.914599 10.616399 4.393598 42 H 7.039235 6.003032 8.269764 14.831889 6.964411 43 H 6.670855 5.986892 7.427306 14.625823 6.902117 44 H 3.257206 3.977300 4.061078 10.898562 4.124785 45 H 2.509433 4.196488 2.737836 9.140755 3.748454 46 H 5.573922 6.819372 2.963682 9.587281 6.547158 47 H 6.605474 7.829788 3.475021 10.541224 7.670732 48 H 6.033843 6.809996 4.161060 11.277626 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152572 4.730151 4.783377 3.914721 4.694303 18 C 6.595221 4.327883 4.230246 3.663204 4.348722 19 C 10.230348 8.882769 8.860129 8.893530 9.232956 20 C 7.284068 5.294501 5.230217 4.917838 5.467514 21 C 8.259712 6.318184 6.466217 6.131147 6.767433 22 C 9.124389 7.394783 7.527895 7.325642 7.875343 23 C 9.120624 7.595174 7.562613 7.517964 7.907177 24 C 8.244784 6.768532 6.539472 6.571777 6.834373 25 C 7.283712 5.577570 5.289793 5.211592 5.526848 26 C 3.187776 2.501882 1.520215 2.534914 3.003670 27 C 3.530552 3.554585 2.528350 3.632796 3.691467 28 C 4.168897 4.687580 3.803896 4.786315 4.704177 29 C 4.503639 5.044318 4.345678 5.136569 5.145629 30 C 4.233922 4.364592 3.844057 4.426539 4.674102 31 C 3.585339 3.091980 2.557175 3.118695 3.630328 32 H 3.128483 4.447563 5.156851 6.582599 7.538697 33 H 1.080761 2.852962 3.508400 4.808382 5.814936 34 H 4.295604 2.645910 1.921543 2.493252 3.074587 35 H 4.885643 2.750798 2.170793 1.093454 2.159325 36 H 8.073342 5.684215 5.842369 4.953422 5.699923 37 H 8.504920 6.461465 6.755472 6.299472 7.055879 38 H 9.958023 8.250099 8.488250 8.260479 8.862087 39 H 8.496038 7.238738 6.887867 7.048132 7.168474 40 H 6.745955 5.109824 4.582090 4.582226 4.738102 41 H 3.809764 3.794613 2.720034 3.876125 3.841092 42 H 5.328225 6.089083 5.429933 6.190919 6.118173 43 H 4.911557 5.047599 4.693958 5.099724 5.387774 44 H 2.743725 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182444 2.746399 4.181842 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715214 3.508134 2.174146 1.093167 48 H 5.768575 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217204 6.712439 27 C 4.871201 7.219545 6.525793 10.442677 7.322248 28 C 6.131966 8.520189 7.885137 11.776857 8.707320 29 C 6.577224 8.976024 8.528786 12.829392 9.503759 30 C 5.863394 8.196857 7.934524 12.654994 9.048683 31 C 4.511671 6.824616 6.573915 11.416460 7.715003 32 H 6.717562 7.858978 6.955265 8.688582 7.011053 33 H 5.681827 7.573856 7.147674 11.152998 7.986330 34 H 2.438423 4.158145 3.134369 7.031791 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674089 6.856976 42 H 7.645509 10.047785 9.609153 13.845684 10.576905 43 H 6.507030 8.756780 8.636389 13.551738 9.826344 44 H 3.372591 5.092163 4.961933 9.806323 6.069306 45 H 2.548821 3.861787 3.477728 8.049280 4.410260 46 H 2.756493 4.803653 4.175085 8.525115 5.056947 47 H 2.704896 4.535589 4.423418 9.433448 5.598570 48 H 3.435119 5.728404 5.400112 10.195722 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007539 8.961580 7.862377 6.660561 27 C 8.639125 9.535582 9.288869 8.078749 7.007696 28 C 10.025489 10.920457 10.649296 9.419001 8.374430 29 C 10.786256 11.782318 11.638440 10.462436 9.334676 30 C 10.268264 11.367147 11.386866 10.303469 9.083364 31 C 8.911378 10.036435 10.117921 9.085118 7.830572 32 H 7.761420 8.185166 7.909317 7.165232 6.686205 33 H 8.994882 9.944509 9.993478 9.095119 8.052693 34 H 5.046310 5.933755 5.780069 4.672035 3.486333 35 H 6.797127 8.063770 8.385360 7.525354 6.151710 36 H 2.940127 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190139 8.970348 8.591792 7.330644 6.363150 42 H 11.865144 12.848919 12.675955 11.480415 10.375950 43 H 10.999973 12.151717 12.254730 11.216861 9.963318 44 H 7.014824 8.169434 8.490479 7.730037 6.501693 45 H 5.329019 6.429451 6.741463 6.042624 4.859326 46 H 6.421428 7.399883 7.262371 6.094699 4.867628 47 H 6.813357 7.961421 8.092908 7.109039 5.797971 48 H 7.821817 8.914313 8.894375 7.769379 6.492914 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454288 6.250316 7.045514 7.114155 33 H 3.003858 3.439695 3.809142 3.825683 3.427334 34 H 3.193489 3.610489 4.997585 5.877846 5.633200 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272077 8.294957 9.591127 10.017104 9.193430 37 H 8.274158 9.081165 10.453924 11.100049 10.457228 38 H 9.982896 10.554100 11.939667 12.772527 12.313096 39 H 8.090889 8.121507 9.406844 10.543297 10.526776 40 H 5.850896 6.085938 7.431126 8.438515 8.276096 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887290 4.937923 4.012287 45 H 3.452595 4.467015 5.684713 6.104647 5.407509 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011965 4.752238 5.686138 6.010541 5.442430 48 H 2.666319 3.208604 3.972330 4.292072 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413210 0.000000 33 H 2.985627 4.160225 0.000000 34 H 4.430154 4.904168 4.871774 0.000000 35 H 2.818478 7.099685 4.746419 3.496034 0.000000 36 H 7.823065 8.658697 8.503188 5.196761 5.216680 37 H 9.077260 8.223401 9.177907 5.574804 6.812900 38 H 10.968043 8.931109 10.784762 6.955771 8.937267 39 H 9.386369 7.220500 9.367279 4.969301 8.062794 40 H 7.080907 6.347678 7.469346 2.716939 5.603335 41 H 3.370826 5.078892 4.003748 3.170881 4.529639 42 H 3.392104 7.810189 4.588060 6.932723 6.068788 43 H 2.137154 7.923250 3.976922 6.554193 4.568839 44 H 2.783454 5.160957 2.709674 3.634153 2.581677 45 H 4.090477 4.596334 3.803751 2.544768 3.047874 46 H 4.263418 7.280272 6.127755 2.638598 3.063296 47 H 4.439475 8.510902 6.752206 3.891692 2.521595 48 H 3.086875 7.768241 5.615345 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194095 8.743696 10.009848 7.271406 5.399494 42 H 11.085381 12.184608 13.843438 11.519456 9.460390 43 H 9.704464 11.105260 13.066679 11.492369 9.196635 44 H 5.979343 7.016369 8.971307 8.255888 6.075100 45 H 4.761623 5.418996 7.242091 6.629236 4.570241 46 H 5.819871 6.867585 8.431887 6.314232 3.971986 47 H 5.435434 7.015253 8.902933 7.514351 5.115258 48 H 6.733478 8.114481 9.912032 8.024166 5.638476 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933773 4.492473 0.000000 45 H 4.541881 7.159917 6.058757 1.774487 0.000000 46 H 3.526079 6.463851 6.099976 4.760914 4.392314 47 H 4.919925 6.935398 6.024056 4.927446 4.838896 48 H 3.562829 5.198340 4.597862 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694363747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150594349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000003 0.000005 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2389 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1274 218. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000457 -0.000003341 -0.000002233 2 9 -0.000000265 -0.000001585 -0.000000842 3 9 0.000002531 0.000003082 0.000001527 4 8 0.000000698 0.000000608 0.000000732 5 7 -0.000001768 0.000000379 0.000000757 6 7 -0.000002504 0.000001786 0.000002035 7 7 -0.000002680 0.000002057 0.000002022 8 7 0.000000390 -0.000001017 -0.000000712 9 7 -0.000000277 0.000001630 0.000001226 10 6 -0.000003008 0.000002286 0.000002378 11 6 -0.000002637 0.000001934 0.000001950 12 6 -0.000001445 -0.000000569 -0.000000006 13 6 0.000000162 -0.000000121 -0.000000133 14 6 0.000000950 -0.000001258 -0.000001158 15 6 0.000002565 -0.000001050 -0.000001382 16 6 0.000000636 -0.000001612 -0.000001198 17 6 -0.000000430 -0.000002749 -0.000001853 18 6 -0.000000071 -0.000001667 -0.000001234 19 6 -0.000000136 0.000001090 0.000000923 20 6 -0.000000162 -0.000000924 -0.000000646 21 6 -0.000001031 -0.000001390 -0.000000836 22 6 -0.000001080 -0.000000740 -0.000000220 23 6 -0.000000262 0.000000426 0.000000293 24 6 0.000000615 0.000000946 0.000000405 25 6 0.000000568 0.000000303 0.000000047 26 6 0.000000509 0.000000383 0.000000012 27 6 0.000001523 0.000001548 0.000000597 28 6 0.000001740 0.000001978 0.000000946 29 6 0.000001509 0.000001214 0.000000468 30 6 0.000000782 0.000000040 -0.000000197 31 6 0.000000273 -0.000000398 -0.000000279 32 1 -0.000003189 0.000003122 0.000002981 33 1 -0.000002236 0.000000973 0.000001211 34 1 0.000000540 0.000000588 0.000000137 35 1 0.000000442 -0.000001902 -0.000001575 36 1 -0.000000944 -0.000003511 -0.000002236 37 1 -0.000001671 -0.000002316 -0.000001184 38 1 -0.000001688 -0.000001148 -0.000000339 39 1 0.000001253 0.000001836 0.000000986 40 1 0.000001295 0.000000640 0.000000181 41 1 0.000001662 0.000002149 0.000001025 42 1 0.000001772 0.000001584 0.000000668 43 1 0.000000442 -0.000000559 -0.000000505 44 1 -0.000001924 -0.000000965 -0.000000330 45 1 -0.000001835 -0.000000736 -0.000000065 46 1 0.000002950 -0.000000323 -0.000000967 47 1 0.000002978 -0.000001895 -0.000002073 48 1 0.000002915 -0.000000804 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000084 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 1.41D-11 DEPred=-1.32D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.19164860D-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= 2.83018568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.741067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974779 6.693966 2 9 0 -2.038125 10.787592 2.824723 3 9 0 2.440931 9.512462 0.035156 4 8 0 1.047964 8.396765 4.481095 5 7 0 1.087956 11.138978 5.108311 6 7 0 2.083367 10.848620 5.971078 7 7 0 2.747631 12.428202 4.491606 8 7 0 -0.526357 7.362092 6.472250 9 7 0 3.815201 4.285641 11.925237 10 6 0 3.051672 11.648945 5.561534 11 6 0 1.503461 12.072339 4.231501 12 6 0 -0.148073 10.400035 5.135555 13 6 0 -0.088708 9.166190 4.191892 14 6 0 -1.387575 8.313197 4.362778 15 6 0 -1.368411 7.090123 3.438878 16 6 0 -1.515885 7.867165 5.790906 17 6 0 -2.201043 7.294998 8.054198 18 6 0 -0.886086 7.039119 7.760469 19 6 0 3.019305 4.756744 11.220325 20 6 0 0.115068 6.461042 8.663560 21 6 0 -0.087292 6.431100 10.051184 22 6 0 0.859970 5.870669 10.893295 23 6 0 2.038732 5.334205 10.354925 24 6 0 2.256684 5.368032 8.970776 25 6 0 1.300311 5.927628 8.137036 26 6 0 0.048402 9.649376 2.757044 27 6 0 1.189583 9.340261 2.017441 28 6 0 1.330587 9.824672 0.724668 29 6 0 0.366462 10.621254 0.122429 30 6 0 -0.777361 10.936652 0.850037 31 6 0 -0.915591 10.450055 2.140772 32 1 0 4.011474 11.675297 6.058968 33 1 0 0.873608 12.455465 3.441220 34 1 0 0.878915 7.970454 5.343518 35 1 0 -2.246654 8.942991 4.115823 36 1 0 -2.738723 7.101003 8.971613 37 1 0 -0.983942 6.867184 10.480744 38 1 0 0.701001 5.852529 11.966627 39 1 0 3.171285 4.953775 8.558877 40 1 0 1.460944 5.950291 7.064520 41 1 0 1.965233 8.729720 2.462898 42 1 0 0.512640 10.983706 -0.889367 43 1 0 -1.563618 11.555354 0.430275 44 1 0 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6.290641 9.527335 4.953483 5.854225 18 C 2.542637 6.303953 8.767378 4.042034 5.266842 19 C 8.187103 11.508035 12.167965 7.909056 9.045427 20 C 3.981206 7.579399 9.442995 4.702162 5.955618 21 C 4.702655 8.660630 10.779959 6.014859 6.926566 22 C 6.077075 9.883165 11.561197 6.894404 7.827713 23 C 6.762003 10.152051 11.140791 6.697967 7.882025 24 C 6.290519 9.251539 9.851677 5.549005 7.041901 25 C 4.973161 7.936314 8.932666 4.418848 6.031288 26 C 5.250958 2.377753 3.626516 2.353829 2.971202 27 C 6.422950 3.628301 2.350528 2.641938 3.577595 28 C 7.600971 4.084809 1.343788 4.028591 4.582859 29 C 7.841918 3.621063 2.353818 4.940726 5.064347 30 C 6.917149 2.347579 3.612445 4.792434 4.653304 31 C 5.584536 1.357130 4.071725 3.680851 3.646244 32 H 7.950031 6.917081 6.590203 4.692637 3.120632 33 H 6.755106 3.411753 4.766450 4.193422 2.135012 34 H 4.103583 4.773858 5.744249 0.976776 3.184111 35 H 2.854104 2.261189 6.240961 3.359508 4.114245 36 H 2.453039 7.201808 10.606801 6.015210 6.773022 37 H 4.428904 8.665769 11.306527 6.516444 7.169660 38 H 6.780367 10.743932 12.600892 7.913704 8.667916 39 H 7.116240 9.698036 9.693754 5.743777 7.382642 40 H 4.909278 7.322489 7.941120 3.581881 5.557728 41 H 6.564038 4.515820 2.594784 2.241732 3.684066 42 H 8.880978 4.509914 2.595691 5.985040 6.027208 43 H 7.355700 2.558906 4.512865 5.762482 5.393351 44 H 4.124492 2.311240 6.104762 3.362980 2.074409 45 H 3.460584 3.835974 6.737300 2.730098 2.041768 46 H 4.225118 4.648969 5.544246 2.590451 5.127827 47 H 3.521532 4.385084 6.631424 3.926340 5.936538 48 H 4.645026 3.482838 4.929888 3.325336 5.218742 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383801 6.348813 0.000000 9 N 9.029062 11.076998 7.618973 0.000000 10 C 1.321310 1.358097 5.657632 9.762067 0.000000 11 C 2.204520 1.319944 5.597101 11.187957 2.084516 12 C 2.424593 3.593499 3.340501 9.959575 3.461156 13 C 3.273222 4.333055 2.940466 9.943083 4.231072 14 C 4.589383 5.835221 2.469042 10.024015 5.680770 15 C 5.696763 6.822399 3.159805 10.332147 6.695197 16 C 4.677195 6.377211 1.303263 8.881318 5.934395 17 C 5.943382 7.970648 2.304699 7.761209 7.263693 18 C 5.150909 7.275409 1.375945 6.857772 6.449166 19 C 8.095773 10.207877 6.473313 1.162879 8.917702 20 C 5.511306 7.742260 2.454619 5.390909 6.720159 21 C 6.393239 8.655110 3.724016 4.831617 7.565445 22 C 7.106681 9.356609 4.867431 3.508648 8.162089 23 C 7.044777 9.230701 5.076138 2.592529 7.992408 24 C 6.250206 8.375560 4.238422 3.511323 7.190606 25 C 5.433297 7.592191 2.857606 4.834383 6.514134 26 C 3.988644 4.244575 4.400542 11.270058 4.569800 27 C 4.324956 4.252574 5.167487 11.428363 4.621471 28 C 5.398145 4.793350 6.522824 12.739974 5.448429 29 C 6.099685 5.293840 7.193016 13.832573 6.152265 30 C 5.866564 5.283116 6.667065 13.710858 6.112860 31 C 4.880967 4.781075 5.333734 12.494645 5.373837 32 H 2.099694 2.149602 6.274268 9.437089 1.081367 33 H 3.231973 2.148492 6.090114 12.139915 3.144864 34 H 3.182511 4.908093 1.902348 8.094359 4.277815 35 H 5.081582 6.101704 3.318344 10.928126 6.122460 36 H 6.804440 8.862822 3.348067 7.720368 8.114253 37 H 6.752578 8.984394 4.064769 5.637615 7.959274 38 H 7.925810 10.163863 5.828668 3.486416 8.952615 39 H 6.529125 8.519932 4.881246 3.491907 7.336462 40 H 5.057337 7.087932 2.508651 5.651563 6.104428 41 H 4.100124 4.290288 4.914604 10.616407 4.393606 42 H 7.039257 6.003051 8.269764 14.831894 6.964434 43 H 6.670868 5.986915 7.427303 14.625820 6.902136 44 H 3.257205 3.977301 4.061080 10.898559 4.124785 45 H 2.509432 4.196489 2.737830 9.140753 3.748455 46 H 5.573921 6.819363 2.963689 9.587295 6.547150 47 H 6.605470 7.829784 3.475027 10.541236 7.670725 48 H 6.033847 6.809996 4.161065 11.277637 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744099 2.547242 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506222 1.501652 2.481447 17 C 7.152577 4.730161 4.783381 3.914721 4.694298 18 C 6.595214 4.327885 4.230247 3.663205 4.348723 19 C 10.230317 8.882761 8.860127 8.893532 9.232965 20 C 7.284053 5.294499 5.230217 4.917839 5.467518 21 C 8.259709 6.318192 6.466222 6.131149 6.767435 22 C 9.124379 7.394787 7.527899 7.325644 7.875347 23 C 9.120597 7.595168 7.562611 7.517965 7.907186 24 C 8.244744 6.768518 6.539465 6.571778 6.834384 25 C 7.283677 5.577556 5.289785 5.211593 5.526859 26 C 3.187785 2.501881 1.520215 2.534913 3.003670 27 C 3.530557 3.554586 2.528352 3.632796 3.691468 28 C 4.168906 4.687580 3.803897 4.786315 4.704177 29 C 4.503653 5.044315 4.345678 5.136568 5.145629 30 C 4.233939 4.364588 3.844057 4.426537 4.674101 31 C 3.585354 3.091975 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156847 6.582591 7.538690 33 H 1.080761 2.852962 3.508402 4.808389 5.814942 34 H 4.295592 2.645906 1.921542 2.493252 3.074592 35 H 4.885649 2.750795 2.170792 1.093455 2.159325 36 H 8.073350 5.684226 5.842373 4.953421 5.699916 37 H 8.504931 6.461483 6.755482 6.299475 7.055877 38 H 9.958020 8.250108 8.488257 8.260482 8.862089 39 H 8.495986 7.238717 6.887856 7.048133 7.168488 40 H 6.745908 5.109801 4.582076 4.582226 4.738117 41 H 3.809763 3.794616 2.720036 3.876127 3.841094 42 H 5.328239 6.089080 5.429933 6.190918 6.118173 43 H 4.911575 5.047593 4.693957 5.099721 5.387772 44 H 2.743725 1.090947 2.192590 2.822936 4.235049 45 H 3.313023 1.091353 2.182444 2.746392 4.181839 46 H 5.960956 4.205223 2.766984 2.164610 1.092196 47 H 6.773834 4.715212 3.508133 2.174146 1.093167 48 H 5.768582 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694904 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402340 26 C 3.850661 6.217953 5.720224 10.217203 6.712439 27 C 4.871202 7.219548 6.525797 10.442681 7.322252 28 C 6.131966 8.520192 7.885140 11.776862 8.707324 29 C 6.577223 8.976025 8.528787 12.829394 9.503761 30 C 5.863391 8.196856 7.934523 12.654992 9.048682 31 C 4.511669 6.824616 6.573914 11.416457 7.715001 32 H 6.717546 7.858965 6.955238 8.688520 7.011015 33 H 5.681831 7.573867 7.147673 11.152973 7.986321 34 H 2.438420 4.158145 3.134368 7.031789 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214264 6.611138 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673056 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892630 7.118913 6.249193 9.674097 6.856983 42 H 7.645508 10.047786 9.609155 13.845688 10.576907 43 H 6.507026 8.756778 8.636387 13.551734 9.826341 44 H 3.372600 5.092183 4.961943 9.806321 6.069312 45 H 2.548816 3.861794 3.477729 8.049279 4.410260 46 H 2.756492 4.803648 4.175087 8.525128 5.056953 47 H 2.704895 4.535580 4.423418 9.433459 5.598575 48 H 3.435119 5.728399 5.400113 10.195732 6.506966 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007544 8.961580 7.862371 6.660555 27 C 8.639135 9.535591 9.288874 8.078748 7.007694 28 C 10.025498 10.920467 10.649301 9.419002 8.374430 29 C 10.786262 11.782324 11.638442 10.462434 9.334673 30 C 10.268267 11.367149 11.386865 10.303463 9.083358 31 C 8.911380 10.036436 10.117917 9.085111 7.830565 32 H 7.761396 8.185133 7.909261 7.165159 6.686140 33 H 8.994883 9.944503 9.993457 9.095086 8.052665 34 H 5.046314 5.933757 5.780067 4.672027 3.486324 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940125 4.261124 5.278182 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190153 8.970361 8.591799 7.330646 6.363151 42 H 11.865150 12.848926 12.675958 11.480414 10.375948 43 H 10.999974 12.151717 12.254726 11.216855 9.963311 44 H 7.014839 8.169445 8.490480 7.730028 6.501685 45 H 5.329029 6.429458 6.741461 6.042615 4.859315 46 H 6.421431 7.399889 7.262382 6.094714 4.867642 47 H 6.813356 7.961424 8.092917 7.109055 5.797986 48 H 7.821819 8.914317 8.894383 7.769390 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541931 5.454301 6.250338 7.045539 7.114176 33 H 3.003864 3.439692 3.809141 3.825690 3.427349 34 H 3.193491 3.610495 4.997591 5.877850 5.633202 35 H 2.759083 4.045832 5.007389 5.058867 4.098642 36 H 7.272080 8.294961 9.591130 10.017106 9.193430 37 H 8.274168 9.081179 10.453937 11.100059 10.457235 38 H 9.982903 10.554113 11.939679 12.772536 12.313100 39 H 8.090880 8.121501 9.406840 10.543292 10.526768 40 H 5.850885 6.085930 7.431120 8.438508 8.276086 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726528 3.959721 4.887279 4.937909 4.012273 45 H 3.452594 4.467019 5.684715 6.104644 5.407502 46 H 3.330279 3.687994 4.792464 5.498565 5.264549 47 H 4.011964 4.752239 5.686139 6.010541 5.442429 48 H 2.666319 3.208605 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413224 0.000000 33 H 2.985643 4.160224 0.000000 34 H 4.430153 4.904146 4.871765 0.000000 35 H 2.818474 7.099681 4.746430 3.496033 0.000000 36 H 7.823066 8.658685 8.503203 5.196761 5.216680 37 H 9.077266 8.223395 9.177923 5.574812 6.812902 38 H 10.968046 8.931086 10.784763 6.955777 8.937267 39 H 9.386358 7.220410 9.367234 4.969290 8.062793 40 H 7.080896 6.347600 7.469307 2.716921 5.603334 41 H 3.370826 5.078902 4.003740 3.170891 4.529640 42 H 3.392104 7.810217 4.588066 6.932727 6.068785 43 H 2.137154 7.923271 3.976941 6.554193 4.568835 44 H 2.783442 5.160958 2.709674 3.634152 2.581678 45 H 4.090469 4.596334 3.803751 2.544770 3.047862 46 H 4.263416 7.280262 6.127756 2.638605 3.063296 47 H 4.439473 8.510893 6.752214 3.891696 2.521596 48 H 3.086874 7.768241 5.615353 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326243 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194102 8.743714 10.009864 7.271402 5.399487 42 H 11.085381 12.184619 13.843448 11.519452 9.460384 43 H 9.704462 11.105265 13.066681 11.492360 9.196626 44 H 5.979366 7.016394 8.971323 8.255872 6.075084 45 H 4.761632 5.419015 7.242103 6.629220 4.570222 46 H 5.819865 6.867585 8.431892 6.314251 3.972005 47 H 5.435423 7.015245 8.902932 7.514372 5.115280 48 H 6.733471 8.114480 9.912036 8.024180 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446832 5.933758 4.492458 0.000000 45 H 4.541891 7.159914 6.058747 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760915 4.392314 47 H 4.919927 6.935398 6.024055 4.927448 4.838890 48 H 3.562830 5.198340 4.597862 4.426218 4.740096 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696800427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153031226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000005 -0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2351 79. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000082 -0.000003133 -0.000002171 2 9 -0.000000483 -0.000001458 -0.000001127 3 9 0.000002475 0.000003104 0.000001558 4 8 0.000000751 0.000001145 0.000000055 5 7 -0.000002500 0.000001187 0.000001418 6 7 -0.000002250 0.000001038 0.000001125 7 7 -0.000003112 0.000002739 0.000002793 8 7 0.000000434 -0.000000996 -0.000000834 9 7 -0.000000280 0.000001684 0.000001210 10 6 -0.000002682 0.000002507 0.000002431 11 6 -0.000002075 0.000000597 0.000001026 12 6 -0.000001498 -0.000000118 0.000000259 13 6 0.000000335 -0.000000053 -0.000000094 14 6 0.000000783 -0.000001350 -0.000001097 15 6 0.000002518 -0.000001062 -0.000001386 16 6 0.000000041 -0.000001820 -0.000001432 17 6 -0.000000626 -0.000002945 -0.000001859 18 6 -0.000000157 -0.000001520 -0.000000979 19 6 -0.000000266 0.000001054 0.000000827 20 6 -0.000000175 -0.000000904 -0.000000527 21 6 -0.000000979 -0.000001415 -0.000000662 22 6 -0.000001047 -0.000000733 -0.000000305 23 6 -0.000000221 0.000000441 0.000000380 24 6 0.000000619 0.000000911 0.000000529 25 6 0.000000677 0.000000229 -0.000000000 26 6 0.000000878 0.000000311 0.000000141 27 6 0.000001331 0.000001509 0.000000838 28 6 0.000001884 0.000001911 0.000000870 29 6 0.000001422 0.000001236 0.000000517 30 6 0.000000692 0.000000043 -0.000000113 31 6 0.000000440 -0.000000324 -0.000000428 32 1 -0.000003172 0.000003164 0.000003029 33 1 -0.000002241 0.000000885 0.000001223 34 1 0.000000587 0.000000419 0.000000311 35 1 0.000000488 -0.000002094 -0.000001464 36 1 -0.000000907 -0.000003539 -0.000002256 37 1 -0.000001651 -0.000002285 -0.000001206 38 1 -0.000001682 -0.000001123 -0.000000384 39 1 0.000001251 0.000001818 0.000000968 40 1 0.000001290 0.000000647 0.000000073 41 1 0.000001720 0.000002094 0.000001119 42 1 0.000001788 0.000001576 0.000000658 43 1 0.000000448 -0.000000569 -0.000000511 44 1 -0.000001843 -0.000001092 -0.000000149 45 1 -0.000001804 -0.000000703 -0.000000019 46 1 0.000002960 -0.000000319 -0.000000969 47 1 0.000003001 -0.000001891 -0.000002089 48 1 0.000002919 -0.000000805 -0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000095 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 1.96D-11 DEPred=-1.74D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.55720025D-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= 2.83018570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 -0.00000 0.00000 -0.00000 -0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 -0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 0.00000 0.00000 0.00000 0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 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0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.232489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996084 7.974799 6.693976 2 9 0 -2.038125 10.787589 2.824715 3 9 0 2.440946 9.512460 0.035170 4 8 0 1.047967 8.396770 4.481100 5 7 0 1.087947 11.138989 5.108304 6 7 0 2.083371 10.848638 5.971058 7 7 0 2.747601 12.428239 4.491591 8 7 0 -0.526358 7.362085 6.472251 9 7 0 3.815192 4.285610 11.925230 10 6 0 3.051661 11.648981 5.561512 11 6 0 1.503436 12.072354 4.231489 12 6 0 -0.148074 10.400036 5.135561 13 6 0 -0.088707 9.166192 4.191896 14 6 0 -1.387573 8.313195 4.362781 15 6 0 -1.368403 7.090120 3.438882 16 6 0 -1.515885 7.867164 5.790909 17 6 0 -2.201039 7.295012 8.054206 18 6 0 -0.886085 7.039121 7.760472 19 6 0 3.019298 4.756717 11.220319 20 6 0 0.115067 6.461038 8.663561 21 6 0 -0.087283 6.431110 10.051187 22 6 0 0.859977 5.870673 10.893296 23 6 0 2.038727 5.334186 10.354921 24 6 0 2.256669 5.367998 8.970770 25 6 0 1.300298 5.927602 8.137033 26 6 0 0.048405 9.649377 2.757049 27 6 0 1.189590 9.340262 2.017451 28 6 0 1.330598 9.824670 0.724677 29 6 0 0.366474 10.621248 0.122432 30 6 0 -0.777353 10.936646 0.850035 31 6 0 -0.915587 10.450053 2.140771 32 1 0 4.011466 11.675344 6.058939 33 1 0 0.873572 12.455473 3.441214 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246653 8.942985 4.115823 36 1 0 -2.738717 7.101024 8.971624 37 1 0 -0.983923 6.867212 10.480750 38 1 0 0.701016 5.852544 11.966630 39 1 0 3.171262 4.953725 8.558869 40 1 0 1.460924 5.950254 7.064515 41 1 0 1.965239 8.729724 2.462913 42 1 0 0.512655 10.983699 -0.889364 43 1 0 -1.563610 11.555346 0.430268 44 1 0 -0.969562 11.061133 4.855784 45 1 0 -0.295161 10.072932 6.166298 46 1 0 -0.483392 6.483234 3.642201 47 1 0 -2.259514 6.476105 3.593539 48 1 0 -1.340546 7.402894 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878591 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629171 4.240706 4.790766 0.000000 5 N 5.404236 3.887234 5.496625 2.813316 0.000000 6 N 5.880682 5.185551 6.094916 3.050196 1.348895 7 N 7.594310 5.326667 5.334368 4.375112 2.190194 8 N 2.554236 5.227239 7.407092 2.741123 4.327971 9 N 9.347171 12.623645 13.060705 8.942832 10.043762 10 C 7.166401 5.842772 5.956354 3.969755 2.078860 11 C 6.565019 4.021479 5.004106 3.712098 1.346330 12 C 4.052356 3.010398 5.788333 2.423202 1.440328 13 C 4.016548 2.880685 4.878259 1.402739 2.473105 14 C 2.852418 2.985212 5.901187 2.439844 3.830029 15 C 3.745349 3.807493 5.653682 2.938094 5.021351 16 C 1.737269 4.195226 7.175795 2.927357 4.236830 17 C 1.715935 6.290645 9.527331 4.953483 5.854223 18 C 2.542637 6.303960 8.767373 4.042036 5.266851 19 C 8.187103 11.508046 12.167955 7.909059 9.045454 20 C 3.981205 7.579407 9.442988 4.702164 5.955634 21 C 4.702655 8.660635 10.779947 6.014855 6.926571 22 C 6.077075 9.883171 11.561184 6.894401 7.827724 23 C 6.762003 10.152061 11.140782 6.697970 7.882050 24 C 6.290518 9.251552 9.851673 5.549014 7.041938 25 C 4.973161 7.936326 8.932663 4.418859 6.031323 26 C 5.250954 2.377754 3.626516 2.353827 2.971194 27 C 6.422946 3.628302 2.350528 2.641931 3.577586 28 C 7.600969 4.084810 1.343788 4.028584 4.582848 29 C 7.841917 3.621063 2.353818 4.940720 5.064335 30 C 6.917149 2.347579 3.612445 4.792431 4.653293 31 C 5.584534 1.357130 4.071725 3.680849 3.646235 32 H 7.950035 6.917071 6.590174 4.692649 3.120632 33 H 6.755082 3.411728 4.766458 4.193429 2.135012 34 H 4.103583 4.773864 5.744240 0.976776 3.184124 35 H 2.854103 2.261196 6.240962 3.359509 4.114245 36 H 2.453039 7.201811 10.606797 6.015209 6.773018 37 H 4.428905 8.665770 11.306511 6.516435 7.169652 38 H 6.780368 10.743936 12.600875 7.913698 8.667921 39 H 7.116239 9.698051 9.693754 5.743791 7.382688 40 H 4.909277 7.322504 7.941123 3.581900 5.557773 41 H 6.564033 4.515821 2.594784 2.241724 3.684059 42 H 8.880978 4.509914 2.595691 5.985034 6.027196 43 H 7.355701 2.558905 4.512865 5.762480 5.393341 44 H 4.124463 2.311254 6.104774 3.362980 2.074409 45 H 3.460577 3.835992 6.737294 2.730092 2.041768 46 H 4.225129 4.648973 5.544243 2.590450 5.127828 47 H 3.521551 4.385087 6.631422 3.926340 5.936539 48 H 4.645036 3.482839 4.929886 3.325333 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383826 6.348837 0.000000 9 N 9.029103 11.077055 7.618972 0.000000 10 C 1.321310 1.358097 5.657662 9.762126 0.000000 11 C 2.204519 1.319944 5.597116 11.187996 2.084516 12 C 2.424593 3.593499 3.340507 9.959583 3.461156 13 C 3.273219 4.333060 2.940469 9.943086 4.231075 14 C 4.589388 5.835224 2.469041 10.024013 5.680777 15 C 5.696764 6.822404 3.159799 10.332136 6.695202 16 C 4.677209 6.377220 1.303263 8.881318 5.934411 17 C 5.943394 7.970651 2.304699 7.761209 7.263706 18 C 5.150931 7.275428 1.375945 6.857772 6.449192 19 C 8.095814 10.207931 6.473313 1.162879 8.917760 20 C 5.511337 7.742290 2.454619 5.390909 6.720197 21 C 6.393258 8.655127 3.724015 4.831617 7.565469 22 C 7.106705 9.356636 4.867431 3.508648 8.162122 23 C 7.044816 9.230749 5.076137 2.592529 7.992461 24 C 6.250258 8.375623 4.238422 3.511323 7.190674 25 C 5.433346 7.592247 2.857607 4.834383 6.514196 26 C 3.988630 4.244569 4.400543 11.270059 4.569789 27 C 4.324934 4.252572 5.167485 11.428359 4.621457 28 C 5.398119 4.793339 6.522822 12.739968 5.448407 29 C 6.099661 5.293819 7.193016 13.832570 6.152240 30 C 5.866546 5.283093 6.667068 13.710860 6.112838 31 C 4.880955 4.781058 5.333738 12.494649 5.373821 32 H 2.099694 2.149602 6.274303 9.437164 1.081367 33 H 3.231972 2.148492 6.090122 12.139947 3.144864 34 H 3.182525 4.908117 1.902353 8.094361 4.277838 35 H 5.081586 6.101702 3.318345 10.928126 6.122463 36 H 6.804451 8.862822 3.348067 7.720367 8.114262 37 H 6.752582 8.984393 4.064767 5.637615 7.959281 38 H 7.925827 10.163881 5.828667 3.486416 8.952638 39 H 6.529186 8.520011 4.881246 3.491907 7.336545 40 H 5.057396 7.088001 2.508652 5.651563 6.104502 41 H 4.100102 4.290295 4.914599 10.616398 4.393597 42 H 7.039231 6.003028 8.269764 14.831889 6.964406 43 H 6.670852 5.986887 7.427307 14.625824 6.902113 44 H 3.257206 3.977300 4.061077 10.898561 4.124785 45 H 2.509433 4.196488 2.737836 9.140755 3.748455 46 H 5.573922 6.819374 2.963681 9.587281 6.547159 47 H 6.605475 7.829789 3.475021 10.541224 7.670733 48 H 6.033842 6.809995 4.161060 11.277626 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744096 2.547244 1.563285 0.000000 15 C 5.805027 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952258 2.506223 1.501652 2.481448 17 C 7.152572 4.730151 4.783377 3.914721 4.694303 18 C 6.595223 4.327883 4.230246 3.663204 4.348722 19 C 10.230353 8.882769 8.860129 8.893530 9.232955 20 C 7.284072 5.294501 5.230217 4.917838 5.467514 21 C 8.259715 6.318185 6.466217 6.131147 6.767433 22 C 9.124394 7.394783 7.527895 7.325642 7.875343 23 C 9.120628 7.595174 7.562613 7.517964 7.907177 24 C 8.244788 6.768533 6.539472 6.571777 6.834372 25 C 7.283716 5.577570 5.289793 5.211592 5.526848 26 C 3.187775 2.501882 1.520215 2.534914 3.003670 27 C 3.530551 3.554585 2.528350 3.632796 3.691467 28 C 4.168895 4.687581 3.803896 4.786315 4.704176 29 C 4.503636 5.044318 4.345678 5.136569 5.145629 30 C 4.233918 4.364593 3.844058 4.426539 4.674102 31 C 3.585336 3.091980 2.557175 3.118695 3.630328 32 H 3.128483 4.447563 5.156851 6.582601 7.538698 33 H 1.080761 2.852962 3.508400 4.808381 5.814935 34 H 4.295606 2.645910 1.921543 2.493252 3.074587 35 H 4.885642 2.750799 2.170793 1.093454 2.159325 36 H 8.073343 5.684215 5.842369 4.953422 5.699923 37 H 8.504923 6.461466 6.755472 6.299472 7.055879 38 H 9.958027 8.250100 8.488251 8.260480 8.862086 39 H 8.496042 7.238739 6.887868 7.048132 7.168473 40 H 6.745958 5.109824 4.582090 4.582226 4.738101 41 H 3.809764 3.794613 2.720034 3.876125 3.841092 42 H 5.328222 6.089083 5.429933 6.190919 6.118173 43 H 4.911553 5.047599 4.693958 5.099725 5.387774 44 H 2.743725 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182444 2.746400 4.181843 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773830 4.715214 3.508134 2.174146 1.093167 48 H 5.768574 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146937 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217205 6.712439 27 C 4.871201 7.219544 6.525793 10.442677 7.322248 28 C 6.131966 8.520189 7.885137 11.776857 8.707320 29 C 6.577224 8.976024 8.528786 12.829392 9.503759 30 C 5.863394 8.196857 7.934524 12.654994 9.048684 31 C 4.511671 6.824616 6.573916 11.416461 7.715003 32 H 6.717565 7.858983 6.955270 8.688593 7.011061 33 H 5.681826 7.573855 7.147675 11.153002 7.986332 34 H 2.438423 4.158146 3.134370 7.031791 3.726188 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748181 2.727459 4.585513 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249186 9.674089 6.856976 42 H 7.645509 10.047785 9.609153 13.845684 10.576905 43 H 6.507030 8.756780 8.636390 13.551738 9.826345 44 H 3.372590 5.092161 4.961931 9.806323 6.069305 45 H 2.548822 3.861788 3.477728 8.049280 4.410259 46 H 2.756493 4.803653 4.175085 8.525115 5.056947 47 H 2.704896 4.535590 4.423418 9.433447 5.598570 48 H 3.435119 5.728404 5.400112 10.195722 6.506961 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973713 9.007540 8.961580 7.862377 6.660561 27 C 8.639125 9.535582 9.288869 8.078749 7.007695 28 C 10.025489 10.920457 10.649296 9.419001 8.374430 29 C 10.786256 11.782318 11.638440 10.462435 9.334676 30 C 10.268264 11.367147 11.386867 10.303469 9.083364 31 C 8.911379 10.036436 10.117921 9.085118 7.830573 32 H 7.761429 8.185176 7.909327 7.165241 6.686213 33 H 8.994884 9.944511 9.993481 9.095122 8.052696 34 H 5.046311 5.933755 5.780069 4.672035 3.486333 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940127 4.261125 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190139 8.970348 8.591791 7.330644 6.363150 42 H 11.865144 12.848920 12.675955 11.480414 10.375950 43 H 10.999974 12.151718 12.254730 11.216862 9.963318 44 H 7.014823 8.169433 8.490479 7.730036 6.501692 45 H 5.329019 6.429451 6.741462 6.042624 4.859326 46 H 6.421427 7.399882 7.262370 6.094698 4.867628 47 H 6.813357 7.961421 8.092907 7.109039 5.797970 48 H 7.821817 8.914312 8.894374 7.769378 6.492914 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541920 5.454285 6.250312 7.045509 7.114151 33 H 3.003857 3.439696 3.809143 3.825681 3.427330 34 H 3.193489 3.610489 4.997584 5.877846 5.633200 35 H 2.759085 4.045832 5.007391 5.058870 4.098646 36 H 7.272077 8.294957 9.591127 10.017104 9.193430 37 H 8.274159 9.081165 10.453924 11.100050 10.457229 38 H 9.982896 10.554100 11.939667 12.772528 12.313096 39 H 8.090889 8.121507 9.406843 10.543297 10.526776 40 H 5.850896 6.085937 7.431126 8.438514 8.276095 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726536 3.959730 4.887292 4.937925 4.012289 45 H 3.452595 4.467014 5.684713 6.104647 5.407510 46 H 3.330280 3.687993 4.792463 5.498564 5.264550 47 H 4.011965 4.752238 5.686138 6.010541 5.442430 48 H 2.666319 3.208604 3.972330 4.292071 3.896373 31 32 33 34 35 31 C 0.000000 32 H 6.413208 0.000000 33 H 2.985624 4.160225 0.000000 34 H 4.430154 4.904172 4.871776 0.000000 35 H 2.818478 7.099686 4.746416 3.496035 0.000000 36 H 7.823065 8.658702 8.503187 5.196762 5.216680 37 H 9.077261 8.223409 9.177909 5.574805 6.812901 38 H 10.968044 8.931119 10.784765 6.955772 8.937267 39 H 9.386369 7.220509 9.367283 4.969301 8.062794 40 H 7.080907 6.347685 7.469348 2.716939 5.603334 41 H 3.370826 5.078891 4.003750 3.170881 4.529639 42 H 3.392104 7.810184 4.588059 6.932722 6.068788 43 H 2.137154 7.923245 3.976918 6.554193 4.568840 44 H 2.783456 5.160957 2.709674 3.634153 2.581676 45 H 4.090478 4.596334 3.803751 2.544768 3.047876 46 H 4.263418 7.280274 6.127755 2.638597 3.063296 47 H 4.439475 8.510904 6.752205 3.891692 2.521595 48 H 3.086875 7.768241 5.615344 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326248 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301516 4.961917 4.303815 0.000000 40 H 4.753769 4.299855 4.961626 2.480205 0.000000 41 H 8.194095 8.743696 10.009848 7.271405 5.399494 42 H 11.085381 12.184609 13.843438 11.519456 9.460389 43 H 9.704465 11.105261 13.066680 11.492370 9.196635 44 H 5.979340 7.016368 8.971307 8.255888 6.075099 45 H 4.761624 5.418997 7.242091 6.629235 4.570240 46 H 5.819872 6.867585 8.431886 6.314231 3.971986 47 H 5.435435 7.015252 8.902932 7.514351 5.115257 48 H 6.733478 8.114481 9.912032 8.024165 5.638475 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446837 5.933775 4.492475 0.000000 45 H 4.541880 7.159918 6.058758 1.774487 0.000000 46 H 3.526079 6.463851 6.099975 4.760914 4.392314 47 H 4.919924 6.935398 6.024056 4.927445 4.838897 48 H 3.562828 5.198340 4.597862 4.426220 4.740101 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693733823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3149964389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000006 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3096. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000486 -0.000003378 -0.000002264 2 9 -0.000000235 -0.000001593 -0.000000815 3 9 0.000002546 0.000003078 0.000001518 4 8 0.000000680 0.000000544 0.000000832 5 7 -0.000001633 0.000000232 0.000000637 6 7 -0.000002566 0.000001946 0.000002157 7 7 -0.000002593 0.000001935 0.000001866 8 7 0.000000365 -0.000000990 -0.000000775 9 7 -0.000000245 0.000001607 0.000001256 10 6 -0.000003038 0.000002231 0.000002418 11 6 -0.000002787 0.000002151 0.000002128 12 6 -0.000001420 -0.000000627 -0.000000048 13 6 0.000000111 -0.000000127 -0.000000142 14 6 0.000000960 -0.000001236 -0.000001141 15 6 0.000002568 -0.000001059 -0.000001380 16 6 0.000000724 -0.000001592 -0.000001164 17 6 -0.000000448 -0.000002706 -0.000001844 18 6 -0.000000057 -0.000001692 -0.000001264 19 6 -0.000000413 0.000001264 0.000000677 20 6 -0.000000142 -0.000000934 -0.000000663 21 6 -0.000001014 -0.000001411 -0.000000757 22 6 -0.000000883 -0.000000833 -0.000000272 23 6 -0.000000174 0.000000373 0.000000362 24 6 0.000000597 0.000000933 0.000000611 25 6 0.000000648 0.000000265 0.000000060 26 6 0.000000475 0.000000387 -0.000000012 27 6 0.000001524 0.000001556 0.000000589 28 6 0.000001725 0.000001981 0.000000962 29 6 0.000001519 0.000001215 0.000000458 30 6 0.000000779 0.000000041 -0.000000196 31 6 0.000000268 -0.000000425 -0.000000257 32 1 -0.000003180 0.000003118 0.000002976 33 1 -0.000002229 0.000000988 0.000001212 34 1 0.000000542 0.000000616 0.000000098 35 1 0.000000448 -0.000001894 -0.000001583 36 1 -0.000000957 -0.000003511 -0.000002211 37 1 -0.000001693 -0.000002306 -0.000001189 38 1 -0.000001709 -0.000001134 -0.000000391 39 1 0.000001195 0.000001866 0.000000981 40 1 0.000001280 0.000000645 0.000000181 41 1 0.000001655 0.000002158 0.000001010 42 1 0.000001772 0.000001587 0.000000666 43 1 0.000000443 -0.000000557 -0.000000505 44 1 -0.000001922 -0.000000955 -0.000000350 45 1 -0.000001834 -0.000000737 -0.000000089 46 1 0.000002942 -0.000000322 -0.000000971 47 1 0.000002980 -0.000001895 -0.000002073 48 1 0.000002914 -0.000000806 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000629 RMS 0.000000109 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= 2.41D-11 DEPred=-2.23D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.11131550D-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= 2.83018567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 -0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 -0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 -0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87300 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01011 -0.00000 0.00000 -0.00001 -0.00001 0.01009 D9 3.05678 -0.00000 0.00000 -0.00001 -0.00001 3.05677 D10 -0.01234 0.00000 0.00000 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0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.081402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996091 7.974775 6.693964 2 9 0 -2.038125 10.787593 2.824724 3 9 0 2.440929 9.512461 0.035154 4 8 0 1.047963 8.396764 4.481095 5 7 0 1.087957 11.138975 5.108313 6 7 0 2.083365 10.848616 5.971084 7 7 0 2.747638 12.428193 4.491611 8 7 0 -0.526357 7.362093 6.472249 9 7 0 3.815204 4.285649 11.925238 10 6 0 3.051673 11.648937 5.561541 11 6 0 1.503467 12.072335 4.231504 12 6 0 -0.148073 10.400035 5.135554 13 6 0 -0.088708 9.166190 4.191891 14 6 0 -1.387576 8.313198 4.362777 15 6 0 -1.368413 7.090124 3.438876 16 6 0 -1.515886 7.867165 5.790905 17 6 0 -2.201044 7.294994 8.054196 18 6 0 -0.886086 7.039118 7.760467 19 6 0 3.019308 4.756750 11.220325 20 6 0 0.115068 6.461043 8.663559 21 6 0 -0.087293 6.431099 10.051183 22 6 0 0.859970 5.870670 10.893295 23 6 0 2.038734 5.334209 10.354925 24 6 0 2.256687 5.368038 8.970776 25 6 0 1.300313 5.927632 8.137036 26 6 0 0.048401 9.649376 2.757043 27 6 0 1.189581 9.340261 2.017439 28 6 0 1.330585 9.824672 0.724666 29 6 0 0.366460 10.621254 0.122428 30 6 0 -0.777363 10.936653 0.850037 31 6 0 -0.915592 10.450056 2.140772 32 1 0 4.011474 11.675286 6.058977 33 1 0 0.873617 12.455462 3.441221 34 1 0 0.878914 7.970454 5.343518 35 1 0 -2.246655 8.942992 4.115823 36 1 0 -2.738725 7.100998 8.971611 37 1 0 -0.983944 6.867181 10.480743 38 1 0 0.701000 5.852529 11.966626 39 1 0 3.171289 4.953784 8.558878 40 1 0 1.460947 5.950296 7.064520 41 1 0 1.965232 8.729719 2.462896 42 1 0 0.512638 10.983708 -0.889367 43 1 0 -1.563620 11.555356 0.430275 44 1 0 -0.969550 11.061140 4.855768 45 1 0 -0.295176 10.072932 6.166290 46 1 0 -0.483404 6.483235 3.642192 47 1 0 -2.259526 6.476112 3.593537 48 1 0 -1.340559 7.402899 2.391823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878592 0.000000 3 F 8.733008 5.428590 0.000000 4 O 4.629173 4.240703 4.790775 0.000000 5 N 5.404249 3.887241 5.496637 2.813312 0.000000 6 N 5.880680 5.185555 6.094951 3.050197 1.348895 7 N 7.594322 5.326689 5.334376 4.375092 2.190194 8 N 2.554237 5.227230 7.407095 2.741117 4.327952 9 N 9.347171 12.623632 13.060716 8.942827 10.043725 10 C 7.166401 5.842785 5.956383 3.969742 2.078860 11 C 6.565039 4.021501 5.004113 3.712089 1.346330 12 C 4.052374 3.010388 5.788334 2.423203 1.440328 13 C 4.016556 2.880680 4.878261 1.402739 2.473106 14 C 2.852417 2.985206 5.901187 2.439843 3.830027 15 C 3.745336 3.807489 5.653683 2.938095 5.021351 16 C 1.737269 4.195220 7.175797 2.927354 4.236823 17 C 1.715935 6.290641 9.527335 4.953483 5.854224 18 C 2.542637 6.303953 8.767379 4.042033 5.266839 19 C 8.187103 11.508033 12.167965 7.909054 9.045419 20 C 3.981206 7.579397 9.442995 4.702161 5.955613 21 C 4.702655 8.660629 10.779960 6.014859 6.926563 22 C 6.077075 9.883163 11.561198 6.894404 7.827709 23 C 6.762003 10.152049 11.140791 6.697966 7.882018 24 C 6.290519 9.251537 9.851677 5.549003 7.041893 25 C 4.973162 7.936312 8.932665 4.418846 6.031281 26 C 5.250959 2.377753 3.626516 2.353830 2.971204 27 C 6.422950 3.628301 2.350528 2.641938 3.577597 28 C 7.600971 4.084809 1.343788 4.028591 4.582861 29 C 7.841919 3.621063 2.353818 4.940726 5.064350 30 C 6.917150 2.347579 3.612445 4.792434 4.653307 31 C 5.584537 1.357130 4.071725 3.680851 3.646247 32 H 7.950030 6.917084 6.590210 4.692634 3.120632 33 H 6.755112 3.411759 4.766446 4.193419 2.135012 34 H 4.103583 4.773858 5.744250 0.976776 3.184108 35 H 2.854104 2.261189 6.240961 3.359508 4.114245 36 H 2.453039 7.201809 10.606802 6.015210 6.773022 37 H 4.428904 8.665769 11.306529 6.516445 7.169658 38 H 6.780367 10.743931 12.600893 7.913703 8.667913 39 H 7.116240 9.698033 9.693753 5.743774 7.382632 40 H 4.909279 7.322487 7.941119 3.581878 5.557720 41 H 6.564039 4.515820 2.594784 2.241733 3.684068 42 H 8.880978 4.509914 2.595691 5.985041 6.027211 43 H 7.355701 2.558906 4.512865 5.762482 5.393354 44 H 4.124499 2.311238 6.104759 3.362980 2.074409 45 H 3.460585 3.835971 6.737301 2.730099 2.041768 46 H 4.225116 4.648969 5.544245 2.590451 5.127826 47 H 3.521529 4.385084 6.631424 3.926340 5.936538 48 H 4.645024 3.482837 4.929888 3.325336 5.218743 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383795 6.348807 0.000000 9 N 9.029051 11.076982 7.618973 0.000000 10 C 1.321310 1.358097 5.657625 9.762050 0.000000 11 C 2.204520 1.319944 5.597098 11.187947 2.084516 12 C 2.424593 3.593499 3.340500 9.959572 3.461156 13 C 3.273223 4.333054 2.940465 9.943081 4.231072 14 C 4.589382 5.835220 2.469042 10.024015 5.680768 15 C 5.696763 6.822398 3.159806 10.332149 6.695196 16 C 4.677192 6.377209 1.303263 8.881318 5.934392 17 C 5.943378 7.970647 2.304699 7.761209 7.263690 18 C 5.150903 7.275404 1.375945 6.857772 6.449159 19 C 8.095762 10.207862 6.473313 1.162879 8.917686 20 C 5.511298 7.742252 2.454619 5.390909 6.720149 21 C 6.393232 8.655104 3.724016 4.831616 7.565436 22 C 7.106673 9.356600 4.867431 3.508647 8.162079 23 C 7.044767 9.230688 5.076138 2.592529 7.992394 24 C 6.250195 8.375545 4.238422 3.511323 7.190590 25 C 5.433286 7.592178 2.857607 4.834383 6.514121 26 C 3.988648 4.244577 4.400541 11.270056 4.569803 27 C 4.324961 4.252575 5.167487 11.428362 4.621475 28 C 5.398151 4.793353 6.522824 12.739973 5.448435 29 C 6.099691 5.293845 7.193016 13.832572 6.152272 30 C 5.866569 5.283122 6.667065 13.710857 6.112866 31 C 4.880971 4.781080 5.333733 12.494643 5.373841 32 H 2.099694 2.149602 6.274260 9.437069 1.081367 33 H 3.231973 2.148492 6.090112 12.139906 3.144864 34 H 3.182508 4.908087 1.902347 8.094357 4.277810 35 H 5.081581 6.101705 3.318344 10.928126 6.122460 36 H 6.804437 8.862821 3.348067 7.720368 8.114249 37 H 6.752572 8.984390 4.064769 5.637614 7.959268 38 H 7.925803 10.163855 5.828668 3.486415 8.952605 39 H 6.529112 8.519914 4.881246 3.491906 7.336444 40 H 5.057326 7.087918 2.508652 5.651562 6.104413 41 H 4.100130 4.290286 4.914604 10.616406 4.393608 42 H 7.039263 6.003057 8.269764 14.831893 6.964442 43 H 6.670872 5.986922 7.427302 14.625818 6.902143 44 H 3.257205 3.977302 4.061082 10.898558 4.124785 45 H 2.509431 4.196489 2.737828 9.140752 3.748454 46 H 5.573921 6.819360 2.963690 9.587297 6.547148 47 H 6.605469 7.829783 3.475028 10.541239 7.670724 48 H 6.033849 6.809997 4.161066 11.277639 6.882417 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744099 2.547242 1.563284 0.000000 15 C 5.805031 3.914519 2.552396 1.532928 0.000000 16 C 5.406633 2.952258 2.506222 1.501652 2.481447 17 C 7.152577 4.730163 4.783382 3.914721 4.694297 18 C 6.595212 4.327885 4.230247 3.663205 4.348723 19 C 10.230307 8.882759 8.860125 8.893532 9.232967 20 C 7.284048 5.294499 5.230216 4.917839 5.467519 21 C 8.259705 6.318192 6.466222 6.131149 6.767435 22 C 9.124373 7.394787 7.527898 7.325644 7.875348 23 C 9.120588 7.595166 7.562610 7.517965 7.907187 24 C 8.244734 6.768515 6.539463 6.571778 6.834387 25 C 7.283668 5.577553 5.289783 5.211593 5.526861 26 C 3.187787 2.501880 1.520215 2.534913 3.003669 27 C 3.530558 3.554586 2.528352 3.632796 3.691468 28 C 4.168907 4.687580 3.803897 4.786315 4.704177 29 C 4.503657 5.044315 4.345678 5.136568 5.145629 30 C 4.233943 4.364587 3.844056 4.426536 4.674101 31 C 3.585358 3.091974 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156847 6.582589 7.538689 33 H 1.080761 2.852963 3.508402 4.808390 5.814943 34 H 4.295587 2.645906 1.921542 2.493252 3.074593 35 H 4.885651 2.750794 2.170792 1.093455 2.159325 36 H 8.073351 5.684229 5.842374 4.953421 5.699914 37 H 8.504930 6.461484 6.755483 6.299475 7.055877 38 H 9.958015 8.250108 8.488257 8.260482 8.862090 39 H 8.495973 7.238713 6.887853 7.048133 7.168491 40 H 6.745898 5.109797 4.582074 4.582227 4.738120 41 H 3.809762 3.794617 2.720037 3.876127 3.841094 42 H 5.328243 6.089080 5.429933 6.190918 6.118173 43 H 4.911581 5.047592 4.693957 5.099721 5.387772 44 H 2.743726 1.090947 2.192590 2.822937 4.235049 45 H 3.313023 1.091353 2.182444 2.746391 4.181838 46 H 5.960955 4.205223 2.766984 2.164610 1.092196 47 H 6.773835 4.715212 3.508133 2.174146 1.093167 48 H 5.768583 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451633 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402340 26 C 3.850661 6.217953 5.720224 10.217202 6.712439 27 C 4.871202 7.219549 6.525797 10.442681 7.322252 28 C 6.131966 8.520192 7.885140 11.776862 8.707324 29 C 6.577223 8.976025 8.528787 12.829393 9.503761 30 C 5.863391 8.196856 7.934522 12.654991 9.048682 31 C 4.511668 6.824616 6.573913 11.416455 7.715000 32 H 6.717541 7.858959 6.955230 8.688501 7.011003 33 H 5.681832 7.573870 7.147672 11.152964 7.986317 34 H 2.438420 4.158145 3.134367 7.031788 3.726185 35 H 2.120691 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611138 2.940845 37 H 4.824677 2.748178 2.727460 4.585513 2.162159 38 H 6.863881 5.080322 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024656 2.679262 4.596059 2.151553 41 H 4.892630 7.118914 6.249193 9.674096 6.856984 42 H 7.645508 10.047786 9.609155 13.845687 10.576907 43 H 6.507026 8.756778 8.636386 13.551732 9.826341 44 H 3.372602 5.092188 4.961946 9.806320 6.069313 45 H 2.548815 3.861795 3.477730 8.049277 4.410260 46 H 2.756492 4.803647 4.175087 8.525130 5.056955 47 H 2.704895 4.535578 4.423418 9.433462 5.598576 48 H 3.435119 5.728398 5.400113 10.195734 6.506967 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402539 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007544 8.961579 7.862370 6.660554 27 C 8.639136 9.535592 9.288873 8.078747 7.007693 28 C 10.025499 10.920467 10.649301 9.419001 8.374429 29 C 10.786263 11.782324 11.638442 10.462433 9.334672 30 C 10.268267 11.367148 11.386864 10.303462 9.083357 31 C 8.911380 10.036435 10.117916 9.085109 7.830564 32 H 7.761385 8.185119 7.909243 7.165140 6.686124 33 H 8.994881 9.944499 9.993450 9.095078 8.052658 34 H 5.046313 5.933757 5.780066 4.672026 3.486322 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940124 4.261124 5.278182 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410627 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190154 8.970362 8.591799 7.330645 6.363150 42 H 11.865151 12.848926 12.675958 11.480413 10.375948 43 H 10.999973 12.151716 12.254725 11.216853 9.963310 44 H 7.014842 8.169446 8.490479 7.730027 6.501685 45 H 5.329030 6.429459 6.741461 6.042613 4.859314 46 H 6.421432 7.399891 7.262384 6.094717 4.867645 47 H 6.813356 7.961425 8.092920 7.109058 5.797989 48 H 7.821820 8.914318 8.894385 7.769392 6.492926 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541934 5.454306 6.250345 7.045546 7.114182 33 H 3.003864 3.439690 3.809139 3.825691 3.427353 34 H 3.193491 3.610496 4.997591 5.877851 5.633202 35 H 2.759083 4.045832 5.007389 5.058867 4.098642 36 H 7.272080 8.294962 9.591130 10.017106 9.193430 37 H 8.274169 9.081180 10.453938 11.100060 10.457235 38 H 9.982903 10.554113 11.939680 12.772536 12.313100 39 H 8.090878 8.121500 9.406838 10.543290 10.526766 40 H 5.850883 6.085928 7.431119 8.438506 8.276085 41 H 2.146283 1.082971 2.150148 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726526 3.959720 4.887276 4.937906 4.012270 45 H 3.452594 4.467020 5.684716 6.104644 5.407500 46 H 3.330278 3.687993 4.792464 5.498564 5.264549 47 H 4.011964 4.752239 5.686139 6.010541 5.442428 48 H 2.666319 3.208605 3.972330 4.292072 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413228 0.000000 33 H 2.985647 4.160224 0.000000 34 H 4.430153 4.904141 4.871761 0.000000 35 H 2.818474 7.099680 4.746433 3.496033 0.000000 36 H 7.823066 8.658680 8.503206 5.196761 5.216680 37 H 9.077267 8.223387 9.177924 5.574812 6.812902 38 H 10.968046 8.931073 10.784760 6.955776 8.937267 39 H 9.386356 7.220388 9.367224 4.969287 8.062793 40 H 7.080894 6.347583 7.469299 2.716918 5.603334 41 H 3.370826 5.078905 4.003736 3.170892 4.529640 42 H 3.392104 7.810226 4.588067 6.932728 6.068785 43 H 2.137154 7.923278 3.976947 6.554193 4.568834 44 H 2.783439 5.160958 2.709675 3.634152 2.581679 45 H 4.090468 4.596334 3.803751 2.544770 3.047859 46 H 4.263416 7.280259 6.127756 2.638606 3.063296 47 H 4.439472 8.510890 6.752215 3.891696 2.521596 48 H 3.086874 7.768241 5.615355 3.736400 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961625 2.480204 0.000000 41 H 8.194103 8.743716 10.009865 7.271400 5.399485 42 H 11.085382 12.184619 13.843448 11.519451 9.460383 43 H 9.704463 11.105265 13.066680 11.492358 9.196624 44 H 5.979371 7.016399 8.971326 8.255869 6.075083 45 H 4.761634 5.419017 7.242104 6.629218 4.570220 46 H 5.819864 6.867586 8.431893 6.314254 3.972009 47 H 5.435421 7.015244 8.902932 7.514376 5.115284 48 H 6.733470 8.114480 9.912037 8.024182 5.638492 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446831 5.933755 4.492455 0.000000 45 H 4.541893 7.159914 6.058745 1.774487 0.000000 46 H 3.526081 6.463852 6.099974 4.760916 4.392314 47 H 4.919926 6.935398 6.024054 4.927449 4.838889 48 H 3.562830 5.198340 4.597861 4.426218 4.740095 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3698087325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3154318167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000009 -0.000007 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2247 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2247 849. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000039 -0.000003089 -0.000002139 2 9 -0.000000525 -0.000001442 -0.000001163 3 9 0.000002463 0.000003108 0.000001567 4 8 0.000000769 0.000001222 -0.000000066 5 7 -0.000002656 0.000001367 0.000001554 6 7 -0.000002172 0.000000843 0.000000978 7 7 -0.000003218 0.000002886 0.000002966 8 7 0.000000468 -0.000001013 -0.000000799 9 7 -0.000000275 0.000001686 0.000001214 10 6 -0.000002653 0.000002570 0.000002395 11 6 -0.000001901 0.000000335 0.000000818 12 6 -0.000001530 -0.000000046 0.000000319 13 6 0.000000382 -0.000000053 -0.000000085 14 6 0.000000776 -0.000001365 -0.000001105 15 6 0.000002512 -0.000001059 -0.000001393 16 6 -0.000000061 -0.000001855 -0.000001460 17 6 -0.000000624 -0.000002989 -0.000001876 18 6 -0.000000189 -0.000001494 -0.000000925 19 6 -0.000000187 0.000000996 0.000000898 20 6 -0.000000195 -0.000000889 -0.000000524 21 6 -0.000000999 -0.000001400 -0.000000665 22 6 -0.000001134 -0.000000690 -0.000000292 23 6 -0.000000213 0.000000438 0.000000396 24 6 0.000000627 0.000000913 0.000000451 25 6 0.000000660 0.000000239 -0.000000032 26 6 0.000000930 0.000000307 0.000000171 27 6 0.000001323 0.000001501 0.000000855 28 6 0.000001898 0.000001909 0.000000851 29 6 0.000001412 0.000001234 0.000000529 30 6 0.000000688 0.000000044 -0.000000111 31 6 0.000000460 -0.000000295 -0.000000463 32 1 -0.000003183 0.000003168 0.000003035 33 1 -0.000002247 0.000000865 0.000001224 34 1 0.000000583 0.000000390 0.000000353 35 1 0.000000489 -0.000002110 -0.000001452 36 1 -0.000000895 -0.000003539 -0.000002277 37 1 -0.000001638 -0.000002290 -0.000001213 38 1 -0.000001682 -0.000001123 -0.000000367 39 1 0.000001274 0.000001806 0.000000957 40 1 0.000001291 0.000000648 0.000000064 41 1 0.000001730 0.000002083 0.000001134 42 1 0.000001789 0.000001572 0.000000662 43 1 0.000000450 -0.000000571 -0.000000510 44 1 -0.000001839 -0.000001106 -0.000000123 45 1 -0.000001804 -0.000000699 0.000000005 46 1 0.000002968 -0.000000319 -0.000000965 47 1 0.000003001 -0.000001890 -0.000002089 48 1 0.000002919 -0.000000803 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000731 RMS 0.000000126 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= -5.55D-11 DEPred=-3.08D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.85039222D-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= 2.83018570D-03 Quartic linear search produced a step of -0.16285. Iteration 1 RMS(Cart)= 0.00003071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 -0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 -0.00000 0.00000 2.56460 R4 2.53939 -0.00000 -0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 -0.00000 0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 -0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 -0.00000 -0.00000 -0.00000 2.72182 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 -0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 -0.00000 -0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 -0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 -0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 0.00000 -0.00000 0.00000 0.00000 2.93754 R19 2.06159 -0.00000 -0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 -0.00000 0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 -0.00000 0.00000 0.00000 2.89682 R24 2.83771 0.00000 -0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 -0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 -0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 -0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 -0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 -0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 -0.00000 -0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 -0.00000 -0.00000 0.00000 0.00000 2.61976 R51 2.05033 -0.00000 -0.00000 0.00000 0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.648457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996106 7.974741 6.693954 2 9 0 -2.038136 10.787597 2.824715 3 9 0 2.440923 9.512461 0.035153 4 8 0 1.047952 8.396765 4.481085 5 7 0 1.087964 11.138953 5.108330 6 7 0 2.083348 10.848580 5.971123 7 7 0 2.747683 12.428135 4.491655 8 7 0 -0.526360 7.362103 6.472245 9 7 0 3.815231 4.285702 11.925235 10 6 0 3.051680 11.648881 5.561598 11 6 0 1.503513 12.072293 4.231519 12 6 0 -0.148081 10.400037 5.135550 13 6 0 -0.088720 9.166192 4.191886 14 6 0 -1.387589 8.313202 4.362774 15 6 0 -1.368436 7.090134 3.438865 16 6 0 -1.515895 7.867161 5.790900 17 6 0 -2.201052 7.294966 8.054186 18 6 0 -0.886089 7.039115 7.760461 19 6 0 3.019330 4.756793 11.220322 20 6 0 0.115072 6.461053 8.663554 21 6 0 -0.087292 6.431101 10.051177 22 6 0 0.859977 5.870683 10.893289 23 6 0 2.038750 5.334241 10.354920 24 6 0 2.256706 5.368078 8.970772 25 6 0 1.300326 5.927661 8.137032 26 6 0 0.048390 9.649379 2.757039 27 6 0 1.189571 9.340262 2.017437 28 6 0 1.330578 9.824673 0.724664 29 6 0 0.366455 10.621257 0.122424 30 6 0 -0.777368 10.936657 0.850031 31 6 0 -0.915600 10.450060 2.140767 32 1 0 4.011470 11.675217 6.059057 33 1 0 0.873689 12.455425 3.441218 34 1 0 0.878909 7.970461 5.343513 35 1 0 -2.246667 8.943002 4.115829 36 1 0 -2.738733 7.100955 8.971597 37 1 0 -0.983951 6.867168 10.480736 38 1 0 0.701005 5.852536 11.966620 39 1 0 3.171316 4.953838 8.558875 40 1 0 1.460963 5.950331 7.064516 41 1 0 1.965220 8.729719 2.462894 42 1 0 0.512635 10.983710 -0.889371 43 1 0 -1.563624 11.555361 0.430268 44 1 0 -0.969540 11.061158 4.855747 45 1 0 -0.295209 10.072937 6.166282 46 1 0 -0.483427 6.483243 3.642170 47 1 0 -2.259549 6.476123 3.593529 48 1 0 -1.340590 7.402916 2.391813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878614 0.000000 3 F 8.733011 5.428590 0.000000 4 O 4.629178 4.240705 4.790768 0.000000 5 N 5.404263 3.887267 5.496644 2.813296 0.000000 6 N 5.880670 5.185579 6.094983 3.050189 1.348895 7 N 7.594337 5.326737 5.334386 4.375059 2.190194 8 N 2.554236 5.227232 7.407089 2.741113 4.327922 9 N 9.347172 12.623629 13.060696 8.942820 10.043666 10 C 7.166397 5.842822 5.956417 3.969722 2.078860 11 C 6.565066 4.021545 5.004095 3.712052 1.346330 12 C 4.052398 3.010393 5.788331 2.423204 1.440328 13 C 4.016565 2.880683 4.878259 1.402739 2.473103 14 C 2.852417 2.985208 5.901189 2.439844 3.830024 15 C 3.745322 3.807480 5.653683 2.938101 5.021349 16 C 1.737269 4.195228 7.175795 2.927354 4.236815 17 C 1.715935 6.290658 9.527334 4.953487 5.854223 18 C 2.542637 6.303961 8.767373 4.042033 5.266816 19 C 8.187103 11.508031 12.167947 7.909048 9.045362 20 C 3.981206 7.579401 9.442985 4.702158 5.955576 21 C 4.702655 8.660635 10.779952 6.014859 6.926531 22 C 6.077075 9.883167 11.561187 6.894402 7.827668 23 C 6.762003 10.152048 11.140774 6.697960 7.881966 24 C 6.290519 9.251534 9.851656 5.548993 7.041834 25 C 4.973161 7.936310 8.932647 4.418836 6.031226 26 C 5.250968 2.377753 3.626516 2.353827 2.971214 27 C 6.422955 3.628301 2.350528 2.641932 3.577602 28 C 7.600978 4.084809 1.343788 4.028585 4.582873 29 C 7.841930 3.621063 2.353818 4.940721 5.064370 30 C 6.917165 2.347579 3.612445 4.792431 4.653331 31 C 5.584552 1.357130 4.071725 3.680849 3.646268 32 H 7.950014 6.917121 6.590261 4.692620 3.120632 33 H 6.755156 3.411810 4.766397 4.193377 2.135011 34 H 4.103590 4.773861 5.744244 0.976776 3.184078 35 H 2.854105 2.261193 6.240969 3.359509 4.114246 36 H 2.453039 7.201828 10.606801 6.015214 6.773025 37 H 4.428905 8.665779 11.306526 6.516449 7.169639 38 H 6.780368 10.743936 12.600884 7.913704 8.667877 39 H 7.116240 9.698026 9.693727 5.743761 7.382565 40 H 4.909278 7.322483 7.941098 3.581862 5.557661 41 H 6.564039 4.515820 2.594784 2.241726 3.684062 42 H 8.880989 4.509914 2.595691 5.985035 6.027232 43 H 7.355719 2.558906 4.512865 5.762480 5.393382 44 H 4.124554 2.311239 6.104739 3.362980 2.074408 45 H 3.460593 3.835962 6.737306 2.730114 2.041769 46 H 4.225105 4.648959 5.544235 2.590457 5.127819 47 H 3.521507 4.385077 6.631427 3.926345 5.936535 48 H 4.645011 3.482821 4.929895 3.325346 5.218746 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383745 6.348762 0.000000 9 N 9.028966 11.076867 7.618973 0.000000 10 C 1.321310 1.358097 5.657572 9.761930 0.000000 11 C 2.204519 1.319944 5.597065 11.187864 2.084516 12 C 2.424592 3.593499 3.340493 9.959556 3.461156 13 C 3.273223 4.333049 2.940461 9.943073 4.231071 14 C 4.589371 5.835217 2.469044 10.024017 5.680761 15 C 5.696758 6.822394 3.159819 10.332169 6.695192 16 C 4.677166 6.377195 1.303263 8.881318 5.934368 17 C 5.943349 7.970635 2.304699 7.761209 7.263660 18 C 5.150854 7.275364 1.375945 6.857772 6.449105 19 C 8.095678 10.207753 6.473313 1.162879 8.917571 20 C 5.511232 7.742186 2.454619 5.390909 6.720071 21 C 6.393171 8.655044 3.724016 4.831616 7.565361 22 C 7.106603 9.356523 4.867431 3.508647 8.161988 23 C 7.044685 9.230590 5.076138 2.592529 7.992286 24 C 6.250108 8.375438 4.238423 3.511323 7.190476 25 C 5.433205 7.592086 2.857607 4.834383 6.514020 26 C 3.988668 4.244592 4.400537 11.270046 4.569826 27 C 4.324985 4.252579 5.167480 11.428347 4.621498 28 C 5.398183 4.793373 6.522819 12.739956 5.448473 29 C 6.099727 5.293886 7.193013 13.832557 6.152321 30 C 5.866603 5.283173 6.667064 13.710846 6.112915 31 C 4.880998 4.781119 5.333732 12.494635 5.373878 32 H 2.099694 2.149602 6.274199 9.436921 1.081367 33 H 3.231972 2.148492 6.090090 12.139834 3.144864 34 H 3.182472 4.908037 1.902346 8.094350 4.277764 35 H 5.081572 6.101716 3.318342 10.928123 6.122459 36 H 6.804410 8.862815 3.348067 7.720368 8.114222 37 H 6.752523 8.984349 4.064769 5.637614 7.959209 38 H 7.925737 10.163783 5.828668 3.486415 8.952519 39 H 6.529021 8.519792 4.881246 3.491907 7.336319 40 H 5.057244 7.087821 2.508653 5.651562 6.104311 41 H 4.100146 4.290268 4.914595 10.616389 4.393616 42 H 7.039303 6.003103 8.269761 14.831877 6.964496 43 H 6.670908 5.986983 7.427302 14.625809 6.902197 44 H 3.257203 3.977303 4.061094 10.898555 4.124785 45 H 2.509431 4.196490 2.737822 9.140752 3.748454 46 H 5.573914 6.819343 2.963708 9.587326 6.547137 47 H 6.605459 7.829780 3.475042 10.541263 7.670715 48 H 6.033855 6.810003 4.161077 11.277661 6.882426 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313941 1.554477 0.000000 14 C 4.744098 2.547242 1.563284 0.000000 15 C 5.805024 3.914519 2.552397 1.532928 0.000000 16 C 5.406629 2.952264 2.506224 1.501652 2.481448 17 C 7.152583 4.730179 4.783388 3.914722 4.694293 18 C 6.595188 4.327887 4.230246 3.663206 4.348730 19 C 10.230230 8.882744 8.860118 8.893534 9.232987 20 C 7.284004 5.294493 5.230212 4.917840 5.467532 21 C 8.259669 6.318191 6.466221 6.131150 6.767446 22 C 9.124324 7.394781 7.527895 7.325645 7.875362 23 C 9.120519 7.595153 7.562603 7.517967 7.907206 24 C 8.244654 6.768497 6.539453 6.571780 6.834408 25 C 7.283599 5.577537 5.289774 5.211595 5.526881 26 C 3.187788 2.501880 1.520215 2.534914 3.003667 27 C 3.530541 3.554584 2.528350 3.632797 3.691468 28 C 4.168901 4.687578 3.803896 4.786316 4.704176 29 C 4.503673 5.044314 4.345677 5.136570 5.145625 30 C 4.233976 4.364588 3.844057 4.426539 4.674094 31 C 3.585387 3.091976 2.557174 3.118694 3.630320 32 H 3.128483 4.447562 5.156848 6.582580 7.538685 33 H 1.080761 2.852962 3.508388 4.808394 5.814935 34 H 4.295543 2.645902 1.921542 2.493259 3.074610 35 H 4.885663 2.750790 2.170791 1.093455 2.159325 36 H 8.073363 5.684248 5.842381 4.953421 5.699908 37 H 8.504911 6.461490 6.755486 6.299476 7.055883 38 H 9.957971 8.250105 8.488255 8.260483 8.862102 39 H 8.495880 7.238690 6.887841 7.048135 7.168515 40 H 6.745822 5.109777 4.582061 4.582229 4.738143 41 H 3.809726 3.794613 2.720035 3.876127 3.841097 42 H 5.328262 6.089079 5.429932 6.190920 6.118168 43 H 4.911625 5.047594 4.693957 5.099724 5.387764 44 H 2.743728 1.090946 2.192590 2.822950 4.235056 45 H 3.313025 1.091353 2.182445 2.746380 4.181834 46 H 5.960935 4.205225 2.766983 2.164609 1.092196 47 H 6.773832 4.715212 3.508134 2.174146 1.093167 48 H 5.768581 4.234726 2.813642 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727954 6.612044 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759572 2.452700 2.423959 25 C 4.146938 3.759792 2.481440 3.719218 1.402341 26 C 3.850663 6.217959 5.720224 10.217193 6.712435 27 C 4.871201 7.219550 6.525793 10.442667 7.322244 28 C 6.131966 8.520195 7.885137 11.776847 8.707316 29 C 6.577226 8.976031 8.528787 12.829380 9.503756 30 C 5.863396 8.196867 7.934525 12.654981 9.048680 31 C 4.511674 6.824627 6.573917 11.416448 7.714999 32 H 6.717511 7.858916 6.955163 8.688359 7.010907 33 H 5.681838 7.573891 7.147663 11.152899 7.986287 34 H 2.438424 4.158149 3.134368 7.031781 3.726181 35 H 2.120690 4.269514 4.331201 9.784114 5.693828 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824677 2.748180 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762714 4.024655 2.679262 4.596059 2.151553 41 H 4.892626 7.118910 6.249185 9.674080 6.856972 42 H 7.645511 10.047792 9.609154 13.845673 10.576902 43 H 6.507033 8.756791 8.636391 13.551725 9.826341 44 H 3.372630 5.092232 4.961971 9.806320 6.069328 45 H 2.548810 3.861805 3.477732 8.049278 4.410261 46 H 2.756494 4.803646 4.175100 8.525158 5.056974 47 H 2.704894 4.535569 4.423424 9.433485 5.598590 48 H 3.435119 5.728395 5.400121 10.195755 6.506979 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007540 8.961571 7.862358 6.660544 27 C 8.639130 9.535584 9.288861 8.078731 7.007678 28 C 10.025494 10.920459 10.649287 9.418984 8.374414 29 C 10.786261 11.782319 11.638431 10.462418 9.334660 30 C 10.268268 11.367146 11.386857 10.303452 9.083349 31 C 8.911382 10.036434 10.117910 9.085100 7.830557 32 H 7.761290 8.185006 7.909111 7.165004 6.686006 33 H 8.994861 9.944464 9.993393 9.095009 8.052601 34 H 5.046313 5.933754 5.780059 4.672016 3.486312 35 H 6.797124 8.063767 8.385357 7.525352 6.151708 36 H 2.940125 4.261124 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190145 8.970351 8.591784 7.330626 6.363132 42 H 11.865148 12.848921 12.675946 11.480398 10.375935 43 H 10.999977 12.151716 12.254719 11.216845 9.963304 44 H 7.014862 8.169460 8.490482 7.730023 6.501685 45 H 5.329035 6.429462 6.741461 6.042610 4.859311 46 H 6.421450 7.399912 7.262410 6.094746 4.867672 47 H 6.813365 7.961438 8.092941 7.109084 5.798012 48 H 7.821830 8.914332 8.894404 7.769415 6.492946 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541962 5.454339 6.250395 7.045606 7.114238 33 H 3.003850 3.439648 3.809104 3.825683 3.427374 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759088 4.045837 5.007397 5.058876 4.098650 36 H 7.272087 8.294963 9.591133 10.017114 9.193443 37 H 8.274172 9.081180 10.453938 11.100063 10.457241 38 H 9.982901 10.554107 11.939674 12.772533 12.313100 39 H 8.090863 8.121480 9.406817 10.543271 10.526751 40 H 5.850870 6.085909 7.431100 8.438491 8.276074 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726514 3.959703 4.887257 4.937888 4.012255 45 H 3.452594 4.467024 5.684719 6.104643 5.407496 46 H 3.330270 3.687985 4.792453 5.498551 5.264536 47 H 4.011963 4.752241 5.686140 6.010540 5.442426 48 H 2.666318 3.208611 3.972334 4.292068 3.896362 31 32 33 34 35 31 C 0.000000 32 H 6.413269 0.000000 33 H 2.985669 4.160225 0.000000 34 H 4.430154 4.904095 4.871720 0.000000 35 H 2.818481 7.099676 4.746455 3.496036 0.000000 36 H 7.823079 8.658637 8.503236 5.196765 5.216680 37 H 9.077273 8.223309 9.177922 5.574815 6.812898 38 H 10.968046 8.930963 10.784732 6.955775 8.937263 39 H 9.386344 7.220241 9.367139 4.969275 8.062792 40 H 7.080885 6.347468 7.469232 2.716903 5.603334 41 H 3.370826 5.078924 4.003679 3.170885 4.529644 42 H 3.392104 7.810293 4.588062 6.932725 6.068794 43 H 2.137154 7.923338 3.976987 6.554194 4.568843 44 H 2.783427 5.160957 2.709679 3.634155 2.581689 45 H 4.090462 4.596334 3.803754 2.544781 3.047835 46 H 4.263405 7.280249 6.127732 2.638626 3.063296 47 H 4.439470 8.510880 6.752217 3.891711 2.521597 48 H 3.086864 7.768254 5.615348 3.736418 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743711 10.009857 7.271377 5.399463 42 H 11.085390 12.184622 13.843444 11.519431 9.460367 43 H 9.704479 11.105272 13.066682 11.492345 9.196615 44 H 5.979421 7.016428 8.971342 8.255858 6.075077 45 H 4.761646 5.419025 7.242109 6.629213 4.570213 46 H 5.819861 6.867599 8.431913 6.314286 3.972040 47 H 5.435408 7.015247 8.902944 7.514407 5.115313 48 H 6.733464 8.114486 9.912049 8.024208 5.638515 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446815 5.933736 4.492442 0.000000 45 H 4.541900 7.159914 6.058739 1.774487 0.000000 46 H 3.526077 6.463838 6.099961 4.760922 4.392320 47 H 4.919930 6.935397 6.024051 4.927460 4.838880 48 H 3.562842 5.198336 4.597848 4.426215 4.740090 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334357 0.0738690 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3705961514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3162192369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000026 -0.000008 0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3037 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2770 365. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000197 -0.000003107 -0.000002139 2 9 -0.000000319 -0.000001501 -0.000001033 3 9 0.000002508 0.000003101 0.000001538 4 8 0.000000475 0.000000948 0.000000504 5 7 -0.000001797 0.000000635 0.000001129 6 7 -0.000002514 0.000001374 0.000001540 7 7 -0.000002765 0.000002320 0.000002222 8 7 0.000000567 -0.000001130 -0.000000656 9 7 -0.000000303 0.000001655 0.000001203 10 6 -0.000003011 0.000002480 0.000002447 11 6 -0.000002524 0.000001502 0.000001674 12 6 -0.000001445 -0.000000172 0.000000135 13 6 0.000000323 -0.000000243 -0.000000054 14 6 0.000000952 -0.000001379 -0.000001169 15 6 0.000002569 -0.000001004 -0.000001335 16 6 0.000000140 -0.000001760 -0.000001261 17 6 -0.000000588 -0.000002860 -0.000001872 18 6 -0.000000110 -0.000001568 -0.000001282 19 6 -0.000000220 0.000001106 0.000000851 20 6 -0.000000171 -0.000000945 -0.000000591 21 6 -0.000000982 -0.000001331 -0.000000707 22 6 -0.000001019 -0.000000785 -0.000000290 23 6 -0.000000233 0.000000425 0.000000354 24 6 0.000000617 0.000000928 0.000000541 25 6 0.000000613 0.000000191 -0.000000034 26 6 0.000000792 0.000000439 0.000000039 27 6 0.000001546 0.000001510 0.000000588 28 6 0.000001797 0.000001924 0.000000886 29 6 0.000001478 0.000001250 0.000000498 30 6 0.000000741 0.000000046 -0.000000139 31 6 0.000000213 -0.000000356 -0.000000454 32 1 -0.000003167 0.000003128 0.000002992 33 1 -0.000002238 0.000000909 0.000001195 34 1 0.000000460 0.000000423 0.000000198 35 1 0.000000439 -0.000002045 -0.000001589 36 1 -0.000000951 -0.000003530 -0.000002230 37 1 -0.000001671 -0.000002281 -0.000001211 38 1 -0.000001690 -0.000001131 -0.000000372 39 1 0.000001238 0.000001838 0.000000973 40 1 0.000001294 0.000000667 0.000000139 41 1 0.000001664 0.000002139 0.000001066 42 1 0.000001782 0.000001578 0.000000665 43 1 0.000000457 -0.000000570 -0.000000503 44 1 -0.000002042 -0.000001148 -0.000000082 45 1 -0.000001615 -0.000000613 -0.000000042 46 1 0.000002990 -0.000000338 -0.000000946 47 1 0.000002998 -0.000001912 -0.000002099 48 1 0.000002919 -0.000000811 -0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000060 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= 7.46D-11 DEPred=-1.65D-11 R=-4.52D+00 Trust test=-4.52D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-7.69868661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72182 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89682 -0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 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0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03132 0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.347354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974792 6.693973 2 9 0 -2.038124 10.787592 2.824718 3 9 0 2.440940 9.512461 0.035164 4 8 0 1.047967 8.396767 4.481098 5 7 0 1.087952 11.138987 5.108303 6 7 0 2.083377 10.848634 5.971056 7 7 0 2.747607 12.428233 4.491586 8 7 0 -0.526357 7.362087 6.472252 9 7 0 3.815191 4.285617 11.925236 10 6 0 3.051667 11.648974 5.561507 11 6 0 1.503439 12.072354 4.231491 12 6 0 -0.148071 10.400035 5.135560 13 6 0 -0.088705 9.166191 4.191895 14 6 0 -1.387572 8.313195 4.362781 15 6 0 -1.368405 7.090120 3.438882 16 6 0 -1.515884 7.867165 5.790910 17 6 0 -2.201041 7.295006 8.054204 18 6 0 -0.886086 7.039119 7.760472 19 6 0 3.019297 4.756723 11.220325 20 6 0 0.115066 6.461038 8.663563 21 6 0 -0.087289 6.431102 10.051187 22 6 0 0.859971 5.870667 10.893298 23 6 0 2.038726 5.334190 10.354925 24 6 0 2.256674 5.368009 8.970776 25 6 0 1.300303 5.927611 8.137037 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189588 9.340262 2.017446 28 6 0 1.330594 9.824671 0.724673 29 6 0 0.366470 10.621252 0.122431 30 6 0 -0.777355 10.936650 0.850036 31 6 0 -0.915587 10.450054 2.140772 32 1 0 4.011474 11.675335 6.058931 33 1 0 0.873573 12.455475 3.441217 34 1 0 0.878918 7.970451 5.343519 35 1 0 -2.246651 8.942988 4.115825 36 1 0 -2.738721 7.101015 8.971620 37 1 0 -0.983934 6.867197 10.480749 38 1 0 0.701005 5.852533 11.966630 39 1 0 3.171270 4.953744 8.558876 40 1 0 1.460933 5.950269 7.064520 41 1 0 1.965238 8.729722 2.462906 42 1 0 0.512650 10.983704 -0.889365 43 1 0 -1.563612 11.555351 0.430271 44 1 0 -0.969558 11.061132 4.855785 45 1 0 -0.295156 10.072930 6.166297 46 1 0 -0.483394 6.483234 3.642199 47 1 0 -2.259516 6.476106 3.593542 48 1 0 -1.340550 7.402894 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878592 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629172 4.240707 4.790770 0.000000 5 N 5.404243 3.887234 5.496627 2.813317 0.000000 6 N 5.880690 5.185550 6.094918 3.050197 1.348895 7 N 7.594317 5.326666 5.334367 4.375112 2.190194 8 N 2.554237 5.227239 7.407096 2.741122 4.327969 9 N 9.347171 12.623644 13.060716 8.942834 10.043759 10 C 7.166408 5.842770 5.956354 3.969755 2.078860 11 C 6.565025 4.021479 5.004110 3.712102 1.346330 12 C 4.052363 3.010397 5.788334 2.423202 1.440328 13 C 4.016551 2.880685 4.878260 1.402738 2.473105 14 C 2.852418 2.985212 5.901188 2.439843 3.830029 15 C 3.745344 3.807494 5.653684 2.938093 5.021352 16 C 1.737269 4.195226 7.175798 2.927356 4.236831 17 C 1.715935 6.290645 9.527334 4.953485 5.854229 18 C 2.542637 6.303960 8.767378 4.042037 5.266853 19 C 8.187103 11.508044 12.167965 7.909061 9.045451 20 C 3.981205 7.579406 9.442994 4.702166 5.955635 21 C 4.702655 8.660636 10.779956 6.014860 6.926577 22 C 6.077075 9.883171 11.561194 6.894406 7.827729 23 C 6.762002 10.152060 11.140790 6.697972 7.882048 24 C 6.290518 9.251550 9.851680 5.549013 7.041930 25 C 4.973161 7.936324 8.932668 4.418857 6.031315 26 C 5.250956 2.377754 3.626516 2.353828 2.971195 27 C 6.422948 3.628302 2.350528 2.641935 3.577588 28 C 7.600970 4.084810 1.343788 4.028588 4.582850 29 C 7.841919 3.621063 2.353818 4.940723 5.064337 30 C 6.917150 2.347579 3.612445 4.792433 4.653294 31 C 5.584536 1.357130 4.071725 3.680851 3.646237 32 H 7.950043 6.917070 6.590172 4.692647 3.120632 33 H 6.755087 3.411728 4.766463 4.193433 2.135012 34 H 4.103583 4.773863 5.744244 0.976777 3.184123 35 H 2.854103 2.261195 6.240962 3.359507 4.114244 36 H 2.453039 7.201811 10.606801 6.015211 6.773025 37 H 4.428904 8.665772 11.306521 6.516442 7.169663 38 H 6.780367 10.743937 12.600887 7.913704 8.667928 39 H 7.116240 9.698048 9.693758 5.743788 7.382676 40 H 4.909278 7.322500 7.941126 3.581894 5.557760 41 H 6.564036 4.515821 2.594784 2.241728 3.684062 42 H 8.880979 4.509914 2.595691 5.985037 6.027197 43 H 7.355702 2.558905 4.512865 5.762482 5.393341 44 H 4.124469 2.311253 6.104774 3.362981 2.074409 45 H 3.460585 3.835991 6.737295 2.730092 2.041768 46 H 4.225125 4.648973 5.544245 2.590449 5.127828 47 H 3.521543 4.385090 6.631425 3.926339 5.936540 48 H 4.645031 3.482841 4.929890 3.325334 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383824 6.348835 0.000000 9 N 9.029100 11.077052 7.618972 0.000000 10 C 1.321310 1.358097 5.657659 9.762123 0.000000 11 C 2.204519 1.319944 5.597115 11.187994 2.084516 12 C 2.424593 3.593499 3.340505 9.959581 3.461156 13 C 3.273220 4.333059 2.940469 9.943087 4.231074 14 C 4.589388 5.835223 2.469042 10.024014 5.680776 15 C 5.696765 6.822403 3.159802 10.332140 6.695201 16 C 4.677209 6.377220 1.303263 8.881318 5.934411 17 C 5.943401 7.970657 2.304699 7.761208 7.263712 18 C 5.150934 7.275430 1.375945 6.857772 6.449194 19 C 8.095811 10.207928 6.473313 1.162879 8.917757 20 C 5.511338 7.742292 2.454619 5.390909 6.720198 21 C 6.393266 8.655136 3.724015 4.831616 7.565478 22 C 7.106711 9.356642 4.867431 3.508647 8.162129 23 C 7.044814 9.230748 5.076137 2.592529 7.992459 24 C 6.250248 8.375614 4.238422 3.511323 7.190663 25 C 5.433337 7.592239 2.857607 4.834383 6.514187 26 C 3.988632 4.244568 4.400545 11.270062 4.569789 27 C 4.324937 4.252571 5.167488 11.428365 4.621457 28 C 5.398122 4.793338 6.522826 12.739975 5.448407 29 C 6.099663 5.293818 7.193019 13.832576 6.152239 30 C 5.866547 5.283092 6.667069 13.710863 6.112837 31 C 4.880956 4.781057 5.333738 12.494651 5.373821 32 H 2.099694 2.149602 6.274300 9.437160 1.081367 33 H 3.231972 2.148492 6.090121 12.139946 3.144863 34 H 3.182525 4.908116 1.902352 8.094363 4.277837 35 H 5.081586 6.101700 3.318345 10.928126 6.122462 36 H 6.804459 8.862830 3.348067 7.720367 8.114271 37 H 6.752597 8.984408 4.064768 5.637615 7.959297 38 H 7.925837 10.163892 5.828667 3.486415 8.952650 39 H 6.529170 8.519996 4.881246 3.491907 7.336527 40 H 5.057379 7.087986 2.508652 5.651563 6.104484 41 H 4.100105 4.290295 4.914603 10.616407 4.393597 42 H 7.039233 6.003026 8.269767 14.831896 6.964405 43 H 6.670852 5.986886 7.427307 14.625826 6.902112 44 H 3.257206 3.977300 4.061075 10.898558 4.124785 45 H 2.509433 4.196488 2.737833 9.140751 3.748454 46 H 5.573922 6.819372 2.963685 9.587286 6.547157 47 H 6.605475 7.829788 3.475022 10.541225 7.670731 48 H 6.033844 6.809996 4.161062 11.277631 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313952 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805030 3.914520 2.552397 1.532928 0.000000 16 C 5.406636 2.952258 2.506224 1.501652 2.481448 17 C 7.152577 4.730156 4.783380 3.914721 4.694300 18 C 6.595225 4.327885 4.230248 3.663204 4.348721 19 C 10.230351 8.882767 8.860130 8.893531 9.232958 20 C 7.284073 5.294501 5.230219 4.917838 5.467515 21 C 8.259722 6.318189 6.466221 6.131148 6.767433 22 C 9.124399 7.394786 7.527899 7.325643 7.875344 23 C 9.120627 7.595172 7.562615 7.517964 7.907180 24 C 8.244781 6.768527 6.539471 6.571778 6.834377 25 C 7.283710 5.577565 5.289791 5.211592 5.526852 26 C 3.187778 2.501882 1.520216 2.534915 3.003671 27 C 3.530556 3.554586 2.528351 3.632797 3.691469 28 C 4.168900 4.687581 3.803897 4.786316 4.704179 29 C 4.503639 5.044319 4.345679 5.136570 5.145632 30 C 4.233920 4.364593 3.844058 4.426540 4.674104 31 C 3.585338 3.091980 2.557175 3.118696 3.630329 32 H 3.128483 4.447563 5.156849 6.582599 7.538696 33 H 1.080761 2.852961 3.508402 4.808382 5.814938 34 H 4.295607 2.645908 1.921542 2.493250 3.074586 35 H 4.885641 2.750798 2.170792 1.093454 2.159325 36 H 8.073349 5.684220 5.842372 4.953421 5.699919 37 H 8.504934 6.461474 6.755478 6.299473 7.055877 38 H 9.958035 8.250105 8.488256 8.260481 8.862086 39 H 8.496031 7.238729 6.887864 7.048132 7.168479 40 H 6.745946 5.109814 4.582086 4.582226 4.738108 41 H 3.809769 3.794614 2.720035 3.876126 3.841093 42 H 5.328225 6.089084 5.429934 6.190920 6.118176 43 H 4.911554 5.047599 4.693959 5.099725 5.387776 44 H 2.743724 1.090947 2.192591 2.822933 4.235048 45 H 3.313022 1.091353 2.182444 2.746400 4.181843 46 H 5.960959 4.205223 2.766984 2.164609 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093167 48 H 5.768578 4.234729 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972022 4.411234 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850663 6.217953 5.720226 10.217208 6.712442 27 C 4.871203 7.219548 6.525797 10.442683 7.322253 28 C 6.131968 8.520192 7.885141 11.776864 8.707325 29 C 6.577226 8.976026 8.528789 12.829397 9.503763 30 C 5.863395 8.196858 7.934526 12.654997 9.048686 31 C 4.511672 6.824617 6.573917 11.416463 7.715005 32 H 6.717565 7.858991 6.955273 8.688589 7.011062 33 H 5.681826 7.573859 7.147676 11.153001 7.986332 34 H 2.438422 4.158147 3.134371 7.031794 3.726190 35 H 2.120690 4.269515 4.331202 9.784117 5.693830 36 H 3.492740 1.080919 2.214265 6.611138 2.940845 37 H 4.824676 2.748179 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674097 6.856982 42 H 7.645510 10.047787 9.609157 13.845690 10.576909 43 H 6.507030 8.756781 8.636391 13.551740 9.826346 44 H 3.372589 5.092165 4.961932 9.806319 6.069304 45 H 2.548822 3.861794 3.477730 8.049277 4.410259 46 H 2.756493 4.803652 4.175086 8.525120 5.056949 47 H 2.704895 4.535584 4.423415 9.433449 5.598569 48 H 3.435119 5.728401 5.400112 10.195726 6.506963 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973718 9.007545 8.961583 7.862377 6.660562 27 C 8.639133 9.535590 9.288875 8.078753 7.007698 28 C 10.025496 10.920465 10.649302 9.419006 8.374434 29 C 10.786262 11.782324 11.638445 10.462439 9.334678 30 C 10.268268 11.367151 11.386869 10.303470 9.083365 31 C 8.911382 10.036439 10.117923 9.085118 7.830572 32 H 7.761439 8.185184 7.909325 7.165229 6.686202 33 H 8.994889 9.944515 9.993480 9.095117 8.052691 34 H 5.046315 5.933759 5.780072 4.672034 3.486331 35 H 6.797128 8.063771 8.385360 7.525354 6.151709 36 H 2.940126 4.261124 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190149 8.970358 8.591799 7.330649 6.363154 42 H 11.865150 12.848926 12.675960 11.480418 10.375953 43 H 10.999976 12.151720 12.254732 11.216862 9.963318 44 H 7.014826 8.169435 8.490476 7.730030 6.501686 45 H 5.329023 6.429453 6.741459 6.042617 4.859319 46 H 6.421429 7.399885 7.262375 6.094705 4.867634 47 H 6.813353 7.961419 8.092908 7.109043 5.797974 48 H 7.821817 8.914314 8.894378 7.769384 6.492918 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826112 2.430955 1.388082 0.000000 30 C 2.444513 2.789295 2.386559 1.391841 0.000000 31 C 1.396482 2.382983 2.727961 2.397223 1.386319 32 H 5.541919 5.454284 6.250311 7.045508 7.114150 33 H 3.003861 3.439701 3.809148 3.825686 3.427334 34 H 3.193490 3.610492 4.997587 5.877848 5.633202 35 H 2.759084 4.045832 5.007391 5.058870 4.098645 36 H 7.272079 8.294960 9.591130 10.017107 9.193431 37 H 8.274165 9.081174 10.453933 11.100057 10.457234 38 H 9.982902 10.554110 11.939676 12.772535 12.313101 39 H 8.090888 8.121509 9.406846 10.543299 10.526776 40 H 5.850894 6.085937 7.431127 8.438515 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412510 3.873739 3.385019 2.166223 1.084985 44 H 2.726537 3.959731 4.887292 4.937925 4.012289 45 H 3.452596 4.467016 5.684714 6.104648 5.407510 46 H 3.330280 3.687993 4.792464 5.498566 5.264551 47 H 4.011966 4.752240 5.686141 6.010545 5.442433 48 H 2.666321 3.208606 3.972333 4.292075 3.896375 31 32 33 34 35 31 C 0.000000 32 H 6.413207 0.000000 33 H 2.985627 4.160224 0.000000 34 H 4.430155 4.904170 4.871778 0.000000 35 H 2.818477 7.099684 4.746416 3.496032 0.000000 36 H 7.823067 8.658712 8.503192 5.196763 5.216680 37 H 9.077266 8.223427 9.177918 5.574811 6.812901 38 H 10.968048 8.931133 10.784771 6.955777 8.937267 39 H 9.386368 7.220488 9.367274 4.969298 8.062794 40 H 7.080905 6.347665 7.469339 2.716933 5.603334 41 H 3.370826 5.078889 4.003756 3.170885 4.529639 42 H 3.392104 7.810182 4.588063 6.932725 6.068788 43 H 2.137154 7.923244 3.976920 6.554194 4.568839 44 H 2.783456 5.160957 2.709673 3.634151 2.581675 45 H 4.090478 4.596334 3.803749 2.544766 3.047875 46 H 4.263418 7.280271 6.127758 2.638597 3.063296 47 H 4.439477 8.510901 6.752208 3.891690 2.521597 48 H 3.086877 7.768240 5.615348 3.736393 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480205 0.000000 41 H 8.194100 8.743707 10.009859 7.271408 5.399494 42 H 11.085383 12.184616 13.843446 11.519458 9.460390 43 H 9.704465 11.105265 13.066683 11.492369 9.196634 44 H 5.979345 7.016375 8.971310 8.255879 6.075090 45 H 4.761631 5.419006 7.242096 6.629224 4.570229 46 H 5.819870 6.867585 8.431888 6.314239 3.971994 47 H 5.435428 7.015246 8.902928 7.514357 5.115265 48 H 6.733474 8.114480 9.912033 8.024172 5.638482 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446838 5.933775 4.492474 0.000000 45 H 4.541882 7.159918 6.058758 1.774487 0.000000 46 H 3.526080 6.463853 6.099977 4.760914 4.392314 47 H 4.919926 6.935402 6.024060 4.927445 4.838897 48 H 3.562830 5.198344 4.597865 4.426221 4.740101 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3690231793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3146462607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000034 0.000013 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3467. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2426 95. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 4 cycles NFock= 4 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 -0.000000319 -0.000003283 -0.000002272 2 9 -0.000000334 -0.000001614 -0.000000834 3 9 0.000002510 0.000003069 0.000001542 4 8 0.000000925 0.000000674 0.000000581 5 7 -0.000002374 0.000000580 0.000000847 6 7 -0.000002382 0.000001740 0.000001743 7 7 -0.000002702 0.000002172 0.000002582 8 7 0.000000266 -0.000000951 -0.000001010 9 7 -0.000000242 0.000001655 0.000001243 10 6 -0.000002622 0.000002412 0.000002265 11 6 -0.000002470 0.000001462 0.000001574 12 6 -0.000001417 -0.000000534 -0.000000056 13 6 -0.000000012 0.000000038 -0.000000124 14 6 0.000000761 -0.000000992 -0.000001146 15 6 0.000002612 -0.000001100 -0.000001379 16 6 0.000000601 -0.000001678 -0.000001381 17 6 -0.000000527 -0.000002821 -0.000001853 18 6 -0.000000075 -0.000001581 -0.000000961 19 6 -0.000000342 0.000001140 0.000000760 20 6 -0.000000141 -0.000000926 -0.000000595 21 6 -0.000001016 -0.000001444 -0.000000724 22 6 -0.000000969 -0.000000767 -0.000000263 23 6 -0.000000189 0.000000407 0.000000352 24 6 0.000000603 0.000000929 0.000000535 25 6 0.000000671 0.000000256 0.000000069 26 6 0.000000603 0.000000303 0.000000106 27 6 0.000001326 0.000001553 0.000000801 28 6 0.000001808 0.000001990 0.000000962 29 6 0.000001463 0.000001190 0.000000474 30 6 0.000000783 0.000000021 -0.000000202 31 6 0.000000449 -0.000000407 -0.000000123 32 1 -0.000003236 0.000003128 0.000002996 33 1 -0.000002277 0.000000978 0.000001156 34 1 0.000000644 0.000000566 0.000000138 35 1 0.000000394 -0.000002010 -0.000001548 36 1 -0.000000909 -0.000003538 -0.000002238 37 1 -0.000001672 -0.000002300 -0.000001188 38 1 -0.000001698 -0.000001131 -0.000000372 39 1 0.000001226 0.000001845 0.000000975 40 1 0.000001279 0.000000642 0.000000126 41 1 0.000001712 0.000002113 0.000001063 42 1 0.000001777 0.000001586 0.000000660 43 1 0.000000424 -0.000000552 -0.000000508 44 1 -0.000001859 -0.000000967 -0.000000378 45 1 -0.000001886 -0.000000868 -0.000000027 46 1 0.000002917 -0.000000319 -0.000000986 47 1 0.000002987 -0.000001868 -0.000002070 48 1 0.000002928 -0.000000797 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000085 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= -3.50D-11 DEPred=-4.35D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.87477734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018564D-03 Quartic linear search produced a step of -0.21760. Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 -0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 -0.00000 0.00000 0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 -0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 -0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 -0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 -0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 -0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 -0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 -0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 -0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 0.00000 -0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 -0.00000 -0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 -0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 -0.00000 0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 -0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 -0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 -0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 0.00000 2.05072 R39 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 -0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 -0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 -0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 -0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 -0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 -0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 -0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 -0.00000 -0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 0.00000 0.00000 0.00000 0.00000 1.78398 A8 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 -0.00000 -0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 0.00000 0.00000 0.00000 0.00000 2.14972 A12 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 -0.00000 0.00000 0.00000 2.14375 A14 2.21161 0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 -0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 -0.00000 0.00000 -0.00000 1.90757 A17 1.86220 0.00000 0.00000 0.00000 0.00000 1.86220 A18 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 0.00000 0.00000 0.00000 0.00000 1.92990 A23 1.87114 0.00000 -0.00000 0.00000 -0.00000 1.87114 A24 1.91241 0.00000 -0.00000 0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 -0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91482 0.00000 -0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 -0.00000 -0.00000 -0.00000 1.91054 A32 1.89519 0.00000 -0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A34 1.93124 -0.00000 -0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 -0.00000 0.00000 1.89873 A37 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 -0.00000 0.00000 -0.00000 1.89336 A39 1.98141 0.00000 -0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 0.00000 -0.00000 0.00000 -0.00000 2.15169 A41 2.15009 -0.00000 0.00000 -0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 -0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 -0.00000 -0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 0.00000 2.08927 A50 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 -0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 -0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A56 2.09022 0.00000 -0.00000 0.00000 0.00000 2.09022 A57 2.09277 -0.00000 -0.00000 -0.00000 -0.00000 2.09277 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0.00000 0.00000 2.09773 A77 2.12079 0.00000 -0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 -0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 -0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 -0.00000 -0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 -0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D3 0.00793 -0.00000 -0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 -0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 -0.00000 0.00000 -0.00000 1.24103 D6 -0.87300 -0.00000 -0.00000 0.00000 -0.00000 -0.87300 D7 -2.97822 -0.00000 -0.00000 0.00000 -0.00000 -2.97822 D8 0.01010 -0.00000 -0.00000 -0.00000 -0.00000 0.01010 D9 3.05678 -0.00000 -0.00000 -0.00000 -0.00000 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3.14138 D119 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D120 0.00119 0.00000 0.00000 -0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.370109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974782 6.693968 2 9 0 -2.038125 10.787593 2.824721 3 9 0 2.440936 9.512459 0.035162 4 8 0 1.047963 8.396765 4.481097 5 7 0 1.087954 11.138980 5.108309 6 7 0 2.083370 10.848624 5.971072 7 7 0 2.747624 12.428211 4.491601 8 7 0 -0.526359 7.362090 6.472250 9 7 0 3.815201 4.285638 11.925234 10 6 0 3.051670 11.648954 5.561527 11 6 0 1.503455 12.072342 4.231497 12 6 0 -0.148073 10.400035 5.135558 13 6 0 -0.088708 9.166190 4.191894 14 6 0 -1.387577 8.313197 4.362779 15 6 0 -1.368412 7.090123 3.438878 16 6 0 -1.515887 7.867164 5.790907 17 6 0 -2.201044 7.294999 8.054200 18 6 0 -0.886087 7.039118 7.760469 19 6 0 3.019305 4.756740 11.220322 20 6 0 0.115067 6.461041 8.663560 21 6 0 -0.087290 6.431101 10.051184 22 6 0 0.859972 5.870670 10.893295 23 6 0 2.038732 5.334202 10.354923 24 6 0 2.256681 5.368026 8.970774 25 6 0 1.300308 5.927623 8.137035 26 6 0 0.048402 9.649376 2.757047 27 6 0 1.189584 9.340260 2.017445 28 6 0 1.330591 9.824670 0.724672 29 6 0 0.366467 10.621252 0.122431 30 6 0 -0.777357 10.936651 0.850037 31 6 0 -0.915589 10.450055 2.140773 32 1 0 4.011473 11.675308 6.058958 33 1 0 0.873598 12.455465 3.441218 34 1 0 0.878915 7.970452 5.343519 35 1 0 -2.246655 8.942991 4.115824 36 1 0 -2.738724 7.101004 8.971615 37 1 0 -0.983939 6.867188 10.480745 38 1 0 0.701005 5.852532 11.966627 39 1 0 3.171281 4.953767 8.558874 40 1 0 1.460939 5.950284 7.064518 41 1 0 1.965234 8.729719 2.462904 42 1 0 0.512647 10.983704 -0.889364 43 1 0 -1.563613 11.555354 0.430273 44 1 0 -0.969554 11.061137 4.855776 45 1 0 -0.295168 10.072931 6.166294 46 1 0 -0.483402 6.483235 3.642194 47 1 0 -2.259524 6.476111 3.593538 48 1 0 -1.340557 7.402898 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878594 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240705 4.790770 0.000000 5 N 5.404247 3.887237 5.496630 2.813314 0.000000 6 N 5.880685 5.185553 6.094933 3.050197 1.348895 7 N 7.594321 5.326678 5.334371 4.375101 2.190194 8 N 2.554237 5.227233 7.407093 2.741119 4.327960 9 N 9.347171 12.623636 13.060707 8.942827 10.043736 10 C 7.166405 5.842778 5.956367 3.969748 2.078860 11 C 6.565034 4.021490 5.004108 3.712093 1.346330 12 C 4.052370 3.010392 5.788333 2.423203 1.440328 13 C 4.016553 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985208 5.901187 2.439844 3.830028 15 C 3.745340 3.807490 5.653682 2.938095 5.021351 16 C 1.737269 4.195223 7.175796 2.927355 4.236827 17 C 1.715935 6.290644 9.527333 4.953484 5.854227 18 C 2.542637 6.303956 8.767375 4.042034 5.266845 19 C 8.187103 11.508036 12.167957 7.909054 9.045430 20 C 3.981206 7.579401 9.442990 4.702161 5.955622 21 C 4.702655 8.660632 10.779953 6.014858 6.926568 22 C 6.077075 9.883166 11.561190 6.894402 7.827715 23 C 6.762003 10.152052 11.140784 6.697966 7.882029 24 C 6.290519 9.251541 9.851671 5.549005 7.041907 25 C 4.973161 7.936316 8.932661 4.418849 6.031294 26 C 5.250957 2.377753 3.626516 2.353828 2.971198 27 C 6.422949 3.628301 2.350528 2.641934 3.577591 28 C 7.600971 4.084810 1.343788 4.028587 4.582854 29 C 7.841919 3.621063 2.353818 4.940723 5.064342 30 C 6.917151 2.347579 3.612445 4.792432 4.653300 31 C 5.584537 1.357130 4.071725 3.680850 3.646241 32 H 7.950036 6.917078 6.590192 4.692641 3.120632 33 H 6.755102 3.411744 4.766450 4.193423 2.135012 34 H 4.103584 4.773861 5.744245 0.976776 3.184115 35 H 2.854104 2.261192 6.240962 3.359508 4.114245 36 H 2.453039 7.201811 10.606799 6.015210 6.773024 37 H 4.428905 8.665771 11.306522 6.516442 7.169659 38 H 6.780368 10.743933 12.600884 7.913701 8.667917 39 H 7.116240 9.698038 9.693747 5.743777 7.382649 40 H 4.909278 7.322491 7.941116 3.581883 5.557736 41 H 6.564036 4.515820 2.594784 2.241728 3.684063 42 H 8.880979 4.509914 2.595691 5.985037 6.027202 43 H 7.355703 2.558906 4.512865 5.762481 5.393347 44 H 4.124486 2.311245 6.104766 3.362980 2.074409 45 H 3.460586 3.835981 6.737297 2.730096 2.041768 46 H 4.225120 4.648969 5.544243 2.590450 5.127827 47 H 3.521536 4.385085 6.631423 3.926340 5.936539 48 H 4.645027 3.482837 4.929888 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383809 6.348820 0.000000 9 N 9.029068 11.077008 7.618972 0.000000 10 C 1.321310 1.358097 5.657641 9.762078 0.000000 11 C 2.204519 1.319945 5.597105 11.187963 2.084516 12 C 2.424593 3.593499 3.340502 9.959573 3.461156 13 C 3.273221 4.333057 2.940466 9.943081 4.231074 14 C 4.589386 5.835222 2.469042 10.024014 5.680773 15 C 5.696764 6.822400 3.159804 10.332145 6.695199 16 C 4.677201 6.377215 1.303263 8.881318 5.934402 17 C 5.943389 7.970652 2.304699 7.761209 7.263700 18 C 5.150917 7.275416 1.375945 6.857772 6.449175 19 C 8.095780 10.207887 6.473312 1.162879 8.917714 20 C 5.511315 7.742268 2.454619 5.390908 6.720170 21 C 6.393246 8.655116 3.724016 4.831616 7.565453 22 C 7.106688 9.356616 4.867431 3.508647 8.162098 23 C 7.044785 9.230712 5.076137 2.592529 7.992420 24 C 6.250216 8.375573 4.238422 3.511323 7.190620 25 C 5.433308 7.592204 2.857607 4.834383 6.514149 26 C 3.988639 4.244573 4.400541 11.270054 4.569796 27 C 4.324948 4.252572 5.167485 11.428357 4.621465 28 C 5.398135 4.793345 6.522822 12.739967 5.448420 29 C 6.099676 5.293831 7.193015 13.832567 6.152255 30 C 5.866557 5.283107 6.667065 13.710855 6.112852 31 C 4.880963 4.781069 5.333734 12.494643 5.373831 32 H 2.099694 2.149602 6.274279 9.437104 1.081367 33 H 3.231972 2.148492 6.090115 12.139919 3.144864 34 H 3.182516 4.908101 1.902349 8.094356 4.277823 35 H 5.081584 6.101704 3.318344 10.928125 6.122462 36 H 6.804447 8.862825 3.348067 7.720368 8.114260 37 H 6.752582 8.984397 4.064769 5.637614 7.959279 38 H 7.925815 10.163868 5.828668 3.486415 8.952622 39 H 6.529135 8.519947 4.881246 3.491906 7.336478 40 H 5.057349 7.087947 2.508651 5.651562 6.104444 41 H 4.100116 4.290289 4.914600 10.616399 4.393602 42 H 7.039247 6.003041 8.269763 14.831887 6.964423 43 H 6.670862 5.986904 7.427303 14.625817 6.902128 44 H 3.257205 3.977301 4.061078 10.898555 4.124786 45 H 2.509432 4.196489 2.737831 9.140749 3.748455 46 H 5.573922 6.819366 2.963688 9.587292 6.547153 47 H 6.605472 7.829786 3.475026 10.541235 7.670728 48 H 6.033846 6.809996 4.161064 11.277635 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952259 2.506223 1.501652 2.481447 17 C 7.152578 4.730160 4.783380 3.914721 4.694299 18 C 6.595217 4.327885 4.230246 3.663204 4.348722 19 C 10.230323 8.882760 8.860125 8.893531 9.232963 20 C 7.284058 5.294499 5.230216 4.917838 5.467518 21 C 8.259711 6.318189 6.466220 6.131149 6.767435 22 C 9.124382 7.394785 7.527896 7.325643 7.875347 23 C 9.120603 7.595166 7.562610 7.517965 7.907184 24 C 8.244752 6.768518 6.539464 6.571778 6.834382 25 C 7.283684 5.577557 5.289785 5.211592 5.526857 26 C 3.187781 2.501881 1.520215 2.534914 3.003669 27 C 3.530554 3.554585 2.528351 3.632796 3.691467 28 C 4.168900 4.687580 3.803897 4.786315 4.704176 29 C 4.503646 5.044316 4.345677 5.136568 5.145628 30 C 4.233930 4.364589 3.844057 4.426537 4.674101 31 C 3.585347 3.091977 2.557174 3.118693 3.630326 32 H 3.128483 4.447563 5.156849 6.582595 7.538694 33 H 1.080761 2.852962 3.508401 4.808386 5.814938 34 H 4.295596 2.645908 1.921543 2.493253 3.074591 35 H 4.885646 2.750796 2.170792 1.093455 2.159325 36 H 8.073351 5.684225 5.842372 4.953421 5.699917 37 H 8.504931 6.461479 6.755479 6.299474 7.055878 38 H 9.958021 8.250104 8.488254 8.260481 8.862089 39 H 8.495995 7.238718 6.887856 7.048132 7.168485 40 H 6.745918 5.109804 4.582077 4.582226 4.738114 41 H 3.809762 3.794614 2.720035 3.876126 3.841093 42 H 5.328232 6.089081 5.429933 6.190918 6.118173 43 H 4.911567 5.047595 4.693957 5.099722 5.387772 44 H 2.743726 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960955 4.205223 2.766984 2.164609 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093167 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411235 3.772080 2.451633 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217952 5.720223 10.217201 6.712438 27 C 4.871201 7.219547 6.525794 10.442676 7.322249 28 C 6.131966 8.520191 7.885138 11.776856 8.707321 29 C 6.577224 8.976025 8.528786 12.829389 9.503759 30 C 5.863392 8.196857 7.934523 12.654989 9.048682 31 C 4.511670 6.824617 6.573914 11.416455 7.715001 32 H 6.717553 7.858974 6.955249 8.688536 7.011028 33 H 5.681829 7.573866 7.147674 11.152977 7.986323 34 H 2.438422 4.158146 3.134368 7.031787 3.726185 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214265 6.611139 2.940845 37 H 4.824676 2.748179 2.727460 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596059 2.151553 41 H 4.892628 7.118910 6.249189 9.674089 6.856978 42 H 7.645508 10.047786 9.609154 13.845683 10.576905 43 H 6.507028 8.756780 8.636388 13.551732 9.826342 44 H 3.372597 5.092178 4.961939 9.806317 6.069308 45 H 2.548819 3.861795 3.477729 8.049275 4.410259 46 H 2.756492 4.803649 4.175087 8.525126 5.056952 47 H 2.704895 4.535582 4.423418 9.433458 5.598574 48 H 3.435119 5.728400 5.400113 10.195730 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007541 8.961577 7.862370 6.660555 27 C 8.639131 9.535586 9.288869 8.078744 7.007691 28 C 10.025494 10.920462 10.649296 9.418997 8.374426 29 C 10.786260 11.782320 11.638439 10.462430 9.334671 30 C 10.268266 11.367147 11.386863 10.303462 9.083358 31 C 8.911379 10.036435 10.117916 9.085110 7.830565 32 H 7.761407 8.185145 7.909276 7.165178 6.686158 33 H 8.994884 9.944504 9.993460 9.095092 8.052670 34 H 5.046312 5.933756 5.780066 4.672027 3.486324 35 H 6.797128 8.063771 8.385359 7.525353 6.151709 36 H 2.940126 4.261125 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190146 8.970354 8.591793 7.330640 6.363146 42 H 11.865147 12.848922 12.675954 11.480410 10.375946 43 H 10.999974 12.151716 12.254725 11.216854 9.963311 44 H 7.014833 8.169440 8.490476 7.730026 6.501684 45 H 5.329026 6.429454 6.741458 6.042613 4.859315 46 H 6.421431 7.399888 7.262380 6.094711 4.867640 47 H 6.813356 7.961424 8.092916 7.109053 5.797983 48 H 7.821819 8.914316 8.894382 7.769388 6.492922 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541927 5.454295 6.250328 7.045527 7.114167 33 H 3.003860 3.439692 3.809139 3.825685 3.427341 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098644 36 H 7.272079 8.294959 9.591129 10.017106 9.193431 37 H 8.274166 9.081175 10.453933 11.100056 10.457234 38 H 9.982900 10.554107 11.939674 12.772532 12.313098 39 H 8.090878 8.121498 9.406835 10.543288 10.526766 40 H 5.850885 6.085928 7.431117 8.438506 8.276086 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959724 4.887283 4.937915 4.012279 45 H 3.452594 4.467017 5.684714 6.104645 5.407504 46 H 3.330278 3.687992 4.792462 5.498563 5.264548 47 H 4.011964 4.752238 5.686138 6.010541 5.442429 48 H 2.666319 3.208605 3.972330 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413218 0.000000 33 H 2.985635 4.160225 0.000000 34 H 4.430154 4.904155 4.871768 0.000000 35 H 2.818476 7.099683 4.746425 3.496034 0.000000 36 H 7.823067 8.658694 8.503201 5.196762 5.216681 37 H 9.077265 8.223403 9.177921 5.574810 6.812902 38 H 10.968045 8.931096 10.784763 6.955774 8.937267 39 H 9.386358 7.220430 9.367242 4.969289 8.062793 40 H 7.080896 6.347620 7.469314 2.716923 5.603334 41 H 3.370826 5.078897 4.003742 3.170886 4.529640 42 H 3.392104 7.810204 4.588061 6.932725 6.068786 43 H 2.137154 7.923262 3.976932 6.554193 4.568837 44 H 2.783447 5.160958 2.709675 3.634153 2.581677 45 H 4.090472 4.596334 3.803751 2.544769 3.047867 46 H 4.263416 7.280266 6.127754 2.638603 3.063296 47 H 4.439473 8.510897 6.752210 3.891695 2.521596 48 H 3.086874 7.768242 5.615349 3.736398 2.482956 36 37 38 39 40 36 H 0.000000 37 H 2.326244 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753772 4.299855 4.961626 2.480204 0.000000 41 H 8.194099 8.743707 10.009857 7.271397 5.399484 42 H 11.085382 12.184616 13.843443 11.519448 9.460382 43 H 9.704465 11.105265 13.066680 11.492359 9.196626 44 H 5.979360 7.016387 8.971317 8.255871 6.075085 45 H 4.761633 5.419011 7.242099 6.629219 4.570223 46 H 5.819866 6.867586 8.431891 6.314247 3.972002 47 H 5.435425 7.015247 8.902933 7.514369 5.115276 48 H 6.733473 8.114480 9.912035 8.024177 5.638486 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933764 4.492464 0.000000 45 H 4.541886 7.159915 6.058751 1.774487 0.000000 46 H 3.526079 6.463850 6.099974 4.760915 4.392315 47 H 4.919925 6.935398 6.024055 4.927447 4.838893 48 H 3.562830 5.198340 4.597861 4.426218 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334362 0.0738686 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697464623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153695281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000006 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2522 529. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000272 -0.000003215 -0.000002187 2 9 -0.000000386 -0.000001512 -0.000001020 3 9 0.000002510 0.000003100 0.000001536 4 8 0.000000730 0.000000874 0.000000417 5 7 -0.000002076 0.000001003 0.000001079 6 7 -0.000002325 0.000001240 0.000001604 7 7 -0.000003075 0.000002517 0.000002361 8 7 0.000000387 -0.000001013 -0.000000767 9 7 -0.000000282 0.000001649 0.000001219 10 6 -0.000002937 0.000002336 0.000002448 11 6 -0.000002296 0.000001154 0.000001373 12 6 -0.000001495 -0.000000394 0.000000194 13 6 0.000000244 -0.000000015 -0.000000141 14 6 0.000000894 -0.000001316 -0.000001079 15 6 0.000002551 -0.000001074 -0.000001411 16 6 0.000000340 -0.000001741 -0.000001297 17 6 -0.000000503 -0.000002848 -0.000001859 18 6 -0.000000133 -0.000001603 -0.000001066 19 6 -0.000000131 0.000001039 0.000000934 20 6 -0.000000175 -0.000000903 -0.000000597 21 6 -0.000001015 -0.000001384 -0.000000773 22 6 -0.000001113 -0.000000706 -0.000000251 23 6 -0.000000257 0.000000435 0.000000331 24 6 0.000000616 0.000000930 0.000000404 25 6 0.000000605 0.000000276 0.000000019 26 6 0.000000729 0.000000337 0.000000039 27 6 0.000001437 0.000001529 0.000000712 28 6 0.000001807 0.000001929 0.000000917 29 6 0.000001463 0.000001231 0.000000485 30 6 0.000000716 0.000000049 -0.000000143 31 6 0.000000357 -0.000000339 -0.000000378 32 1 -0.000003144 0.000003146 0.000003024 33 1 -0.000002195 0.000000916 0.000001263 34 1 0.000000543 0.000000522 0.000000219 35 1 0.000000489 -0.000002021 -0.000001507 36 1 -0.000000919 -0.000003527 -0.000002248 37 1 -0.000001653 -0.000002299 -0.000001195 38 1 -0.000001683 -0.000001134 -0.000000348 39 1 0.000001261 0.000001810 0.000000975 40 1 0.000001289 0.000000633 0.000000129 41 1 0.000001681 0.000002134 0.000001063 42 1 0.000001780 0.000001581 0.000000660 43 1 0.000000449 -0.000000568 -0.000000514 44 1 -0.000001851 -0.000001026 -0.000000237 45 1 -0.000001813 -0.000000721 -0.000000033 46 1 0.000002946 -0.000000313 -0.000000972 47 1 0.000002985 -0.000001889 -0.000002080 48 1 0.000002919 -0.000000811 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000034 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= -2.27D-11 DEPred=-9.37D-12 R= 2.43D+00 Trust test= 2.43D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.64737098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -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 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.024056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996085 7.974794 6.693973 2 9 0 -2.038125 10.787590 2.824718 3 9 0 2.440941 9.512461 0.035165 4 8 0 1.047967 8.396768 4.481099 5 7 0 1.087950 11.138986 5.108305 6 7 0 2.083371 10.848634 5.971063 7 7 0 2.747608 12.428230 4.491593 8 7 0 -0.526357 7.362087 6.472250 9 7 0 3.815193 4.285617 11.925233 10 6 0 3.051664 11.648972 5.561516 11 6 0 1.503441 12.072352 4.231493 12 6 0 -0.148073 10.400036 5.135559 13 6 0 -0.088706 9.166191 4.191895 14 6 0 -1.387573 8.313195 4.362780 15 6 0 -1.368404 7.090120 3.438881 16 6 0 -1.515884 7.867165 5.790909 17 6 0 -2.201040 7.295009 8.054204 18 6 0 -0.886085 7.039121 7.760471 19 6 0 3.019299 4.756724 11.220322 20 6 0 0.115067 6.461039 8.663561 21 6 0 -0.087285 6.431107 10.051187 22 6 0 0.859974 5.870672 10.893296 23 6 0 2.038728 5.334190 10.354923 24 6 0 2.256673 5.368006 8.970773 25 6 0 1.300302 5.927608 8.137035 26 6 0 0.048405 9.649377 2.757047 27 6 0 1.189588 9.340262 2.017447 28 6 0 1.330595 9.824671 0.724674 29 6 0 0.366470 10.621250 0.122431 30 6 0 -0.777356 10.936648 0.850036 31 6 0 -0.915588 10.450054 2.140772 32 1 0 4.011469 11.675332 6.058944 33 1 0 0.873579 12.455473 3.441217 34 1 0 0.878917 7.970453 5.343519 35 1 0 -2.246652 8.942987 4.115823 36 1 0 -2.738719 7.101019 8.971621 37 1 0 -0.983929 6.867205 10.480748 38 1 0 0.701011 5.852540 11.966629 39 1 0 3.171267 4.953737 8.558872 40 1 0 1.460930 5.950263 7.064517 41 1 0 1.965238 8.729723 2.462907 42 1 0 0.512650 10.983702 -0.889365 43 1 0 -1.563613 11.555349 0.430270 44 1 0 -0.969559 11.061133 4.855781 45 1 0 -0.295162 10.072931 6.166296 46 1 0 -0.483393 6.483234 3.642200 47 1 0 -2.259516 6.476106 3.593539 48 1 0 -1.340547 7.402894 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878590 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629171 4.240706 4.790770 0.000000 5 N 5.404239 3.887235 5.496628 2.813316 0.000000 6 N 5.880682 5.185551 6.094924 3.050196 1.348895 7 N 7.594312 5.326670 5.334370 4.375108 2.190194 8 N 2.554237 5.227237 7.407094 2.741121 4.327968 9 N 9.347171 12.623643 13.060712 8.942832 10.043756 10 C 7.166401 5.842773 5.956360 3.969752 2.078860 11 C 6.565023 4.021482 5.004110 3.712098 1.346330 12 C 4.052360 3.010395 5.788333 2.423202 1.440328 13 C 4.016550 2.880684 4.878260 1.402739 2.473105 14 C 2.852418 2.985210 5.901187 2.439844 3.830028 15 C 3.745346 3.807493 5.653682 2.938094 5.021351 16 C 1.737269 4.195224 7.175796 2.927356 4.236829 17 C 1.715935 6.290643 9.527333 4.953483 5.854224 18 C 2.542637 6.303957 8.767376 4.042035 5.266849 19 C 8.187103 11.508043 12.167961 7.909059 9.045448 20 C 3.981205 7.579404 9.442992 4.702164 5.955631 21 C 4.702655 8.660633 10.779952 6.014857 6.926570 22 C 6.077075 9.883168 11.561190 6.894402 7.827722 23 C 6.762003 10.152058 11.140787 6.697970 7.882045 24 C 6.290518 9.251549 9.851677 5.549013 7.041930 25 C 4.973161 7.936323 8.932666 4.418857 6.031315 26 C 5.250955 2.377754 3.626516 2.353828 2.971196 27 C 6.422947 3.628302 2.350528 2.641934 3.577589 28 C 7.600969 4.084810 1.343788 4.028587 4.582851 29 C 7.841917 3.621063 2.353818 4.940723 5.064338 30 C 6.917148 2.347579 3.612445 4.792433 4.653296 31 C 5.584534 1.357130 4.071725 3.680850 3.646237 32 H 7.950035 6.917072 6.590181 4.692645 3.120632 33 H 6.755087 3.411734 4.766459 4.193429 2.135012 34 H 4.103582 4.773862 5.744244 0.976776 3.184121 35 H 2.854103 2.261193 6.240961 3.359508 4.114245 36 H 2.453039 7.201809 10.606799 6.015209 6.773019 37 H 4.428904 8.665768 11.306517 6.516437 7.169654 38 H 6.780367 10.743934 12.600882 7.913700 8.667920 39 H 7.116239 9.698047 9.693757 5.743788 7.382678 40 H 4.909277 7.322500 7.941125 3.581896 5.557763 41 H 6.564035 4.515821 2.594784 2.241727 3.684062 42 H 8.880977 4.509914 2.595691 5.985037 6.027199 43 H 7.355700 2.558905 4.512865 5.762481 5.393343 44 H 4.124470 2.311250 6.104771 3.362980 2.074409 45 H 3.460578 3.835987 6.737296 2.730092 2.041768 46 H 4.225126 4.648972 5.544245 2.590450 5.127828 47 H 3.521546 4.385087 6.631423 3.926340 5.936539 48 H 4.645033 3.482840 4.929887 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383820 6.348831 0.000000 9 N 9.029094 11.077043 7.618973 0.000000 10 C 1.321310 1.358097 5.657654 9.762114 0.000000 11 C 2.204519 1.319944 5.597113 11.187988 2.084516 12 C 2.424593 3.593499 3.340505 9.959582 3.461156 13 C 3.273220 4.333058 2.940468 9.943086 4.231074 14 C 4.589387 5.835223 2.469041 10.024014 5.680775 15 C 5.696764 6.822402 3.159801 10.332139 6.695200 16 C 4.677205 6.377217 1.303263 8.881318 5.934407 17 C 5.943391 7.970650 2.304699 7.761209 7.263703 18 C 5.150926 7.275424 1.375945 6.857772 6.449186 19 C 8.095805 10.207919 6.473313 1.162879 8.917747 20 C 5.511330 7.742284 2.454619 5.390909 6.720188 21 C 6.393254 8.655124 3.724015 4.831616 7.565464 22 C 7.106701 9.356630 4.867431 3.508648 8.162116 23 C 7.044808 9.230739 5.076138 2.592529 7.992450 24 C 6.250246 8.375608 4.238423 3.511323 7.190658 25 C 5.433335 7.592234 2.857607 4.834383 6.514182 26 C 3.988634 4.244570 4.400543 11.270060 4.569792 27 C 4.324940 4.252572 5.167486 11.428362 4.621460 28 C 5.398126 4.793342 6.522824 12.739972 5.448413 29 C 6.099667 5.293824 7.193017 13.832573 6.152246 30 C 5.866551 5.283098 6.667067 13.710861 6.112843 31 C 4.880958 4.781061 5.333737 12.494649 5.373824 32 H 2.099694 2.149602 6.274294 9.437148 1.081367 33 H 3.231972 2.148492 6.090120 12.139941 3.144864 34 H 3.182522 4.908112 1.902351 8.094361 4.277833 35 H 5.081585 6.101702 3.318345 10.928127 6.122462 36 H 6.804448 8.862822 3.348067 7.720367 8.114260 37 H 6.752582 8.984394 4.064767 5.637615 7.959280 38 H 7.925824 10.163878 5.828667 3.486415 8.952634 39 H 6.529172 8.519993 4.881246 3.491907 7.336526 40 H 5.057382 7.087985 2.508652 5.651563 6.104484 41 H 4.100109 4.290294 4.914601 10.616404 4.393599 42 H 7.039238 6.003033 8.269765 14.831893 6.964413 43 H 6.670856 5.986893 7.427306 14.625824 6.902118 44 H 3.257206 3.977300 4.061077 10.898561 4.124785 45 H 2.509433 4.196488 2.737834 9.140754 3.748454 46 H 5.573921 6.819371 2.963683 9.587284 6.547156 47 H 6.605473 7.829787 3.475022 10.541226 7.670730 48 H 6.033844 6.809995 4.161061 11.277628 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952257 2.506223 1.501652 2.481448 17 C 7.152573 4.730153 4.783378 3.914721 4.694302 18 C 6.595221 4.327884 4.230246 3.663204 4.348721 19 C 10.230346 8.882767 8.860129 8.893531 9.232957 20 C 7.284068 5.294501 5.230217 4.917838 5.467514 21 C 8.259714 6.318186 6.466219 6.131148 6.767433 22 C 9.124391 7.394785 7.527897 7.325642 7.875344 23 C 9.120622 7.595173 7.562614 7.517964 7.907179 24 C 8.244779 6.768529 6.539471 6.571778 6.834375 25 C 7.283707 5.577567 5.289791 5.211592 5.526850 26 C 3.187778 2.501882 1.520215 2.534914 3.003670 27 C 3.530555 3.554586 2.528351 3.632796 3.691467 28 C 4.168900 4.687581 3.803897 4.786315 4.704177 29 C 4.503642 5.044318 4.345678 5.136569 5.145630 30 C 4.233924 4.364592 3.844057 4.426538 4.674103 31 C 3.585341 3.091979 2.557175 3.118694 3.630328 32 H 3.128483 4.447563 5.156849 6.582597 7.538695 33 H 1.080761 2.852962 3.508402 4.808384 5.814938 34 H 4.295604 2.645908 1.921542 2.493251 3.074587 35 H 4.885643 2.750798 2.170792 1.093454 2.159325 36 H 8.073344 5.684217 5.842370 4.953421 5.699921 37 H 8.504925 6.461470 6.755475 6.299472 7.055878 38 H 9.958026 8.250102 8.488253 8.260480 8.862086 39 H 8.496030 7.238733 6.887865 7.048133 7.168477 40 H 6.745947 5.109819 4.582087 4.582227 4.738105 41 H 3.809766 3.794614 2.720035 3.876126 3.841092 42 H 5.328228 6.089083 5.429933 6.190919 6.118174 43 H 4.911558 5.047598 4.693958 5.099724 5.387774 44 H 2.743725 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182444 2.746398 4.181841 46 H 5.960958 4.205223 2.766984 2.164609 1.092196 47 H 6.773832 4.715213 3.508134 2.174146 1.093167 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972022 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850661 6.217951 5.720224 10.217206 6.712440 27 C 4.871202 7.219546 6.525795 10.442680 7.322250 28 C 6.131966 8.520190 7.885139 11.776861 8.707322 29 C 6.577224 8.976024 8.528787 12.829394 9.503761 30 C 5.863393 8.196856 7.934524 12.654995 9.048684 31 C 4.511670 6.824615 6.573915 11.416461 7.715003 32 H 6.717560 7.858979 6.955263 8.688577 7.011050 33 H 5.681827 7.573858 7.147674 11.152996 7.986329 34 H 2.438422 4.158145 3.134369 7.031792 3.726188 35 H 2.120690 4.269515 4.331203 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824675 2.748180 2.727459 4.585513 2.162159 38 H 6.863881 5.080323 4.649582 2.670627 3.409378 39 H 6.174065 5.882000 4.631239 2.673055 3.409293 40 H 3.762713 4.024654 2.679261 4.596060 2.151553 41 H 4.892628 7.118909 6.249189 9.674093 6.856980 42 H 7.645509 10.047785 9.609154 13.845687 10.576906 43 H 6.507029 8.756779 8.636389 13.551738 9.826344 44 H 3.372591 5.092166 4.961933 9.806322 6.069306 45 H 2.548820 3.861789 3.477728 8.049279 4.410259 46 H 2.756493 4.803652 4.175085 8.525118 5.056948 47 H 2.704896 4.535587 4.423417 9.433449 5.598570 48 H 3.435119 5.728403 5.400112 10.195724 6.506962 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973715 9.007542 8.961581 7.862377 6.660561 27 C 8.639129 9.535586 9.288873 8.078751 7.007697 28 C 10.025493 10.920462 10.649299 9.419004 8.374432 29 C 10.786259 11.782321 11.638442 10.462437 9.334677 30 C 10.268265 11.367148 11.386867 10.303469 9.083364 31 C 8.911379 10.036436 10.117921 9.085117 7.830571 32 H 7.761422 8.185167 7.909312 7.165222 6.686196 33 H 8.994884 9.944510 9.993476 9.095115 8.052690 34 H 5.046312 5.933756 5.780070 4.672034 3.486331 35 H 6.797128 8.063771 8.385360 7.525355 6.151710 36 H 2.940126 4.261124 5.278182 5.287463 4.288019 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190145 8.970354 8.591796 7.330647 6.363153 42 H 11.865146 12.848923 12.675958 11.480416 10.375951 43 H 10.999974 12.151718 12.254730 11.216861 9.963317 44 H 7.014826 8.169436 8.490479 7.730034 6.501690 45 H 5.329021 6.429452 6.741462 6.042621 4.859323 46 H 6.421428 7.399884 7.262373 6.094702 4.867631 47 H 6.813356 7.961421 8.092909 7.109042 5.797974 48 H 7.821817 8.914313 8.894376 7.769381 6.492916 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541922 5.454288 6.250318 7.045516 7.114156 33 H 3.003860 3.439697 3.809145 3.825685 3.427336 34 H 3.193490 3.610492 4.997587 5.877848 5.633201 35 H 2.759084 4.045832 5.007390 5.058868 4.098644 36 H 7.272078 8.294958 9.591128 10.017105 9.193429 37 H 8.274162 9.081170 10.453928 11.100052 10.457230 38 H 9.982899 10.554105 11.939672 12.772531 12.313098 39 H 8.090888 8.121508 9.406845 10.543298 10.526776 40 H 5.850894 6.085937 7.431126 8.438514 8.276094 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726534 3.959729 4.887289 4.937921 4.012285 45 H 3.452595 4.467016 5.684714 6.104647 5.407508 46 H 3.330280 3.687993 4.792464 5.498565 5.264550 47 H 4.011965 4.752238 5.686138 6.010542 5.442430 48 H 2.666319 3.208604 3.972330 4.292072 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413211 0.000000 33 H 2.985629 4.160225 0.000000 34 H 4.430154 4.904166 4.871775 0.000000 35 H 2.818476 7.099684 4.746419 3.496033 0.000000 36 H 7.823065 8.658698 8.503190 5.196761 5.216680 37 H 9.077262 8.223407 9.177912 5.574807 6.812901 38 H 10.968044 8.931113 10.784765 6.955774 8.937267 39 H 9.386367 7.220485 9.367273 4.969299 8.062794 40 H 7.080905 6.347664 7.469340 2.716935 5.603335 41 H 3.370826 5.078893 4.003751 3.170885 4.529639 42 H 3.392104 7.810191 4.588062 6.932724 6.068786 43 H 2.137154 7.923251 3.976924 6.554193 4.568837 44 H 2.783452 5.160957 2.709674 3.634152 2.581676 45 H 4.090476 4.596334 3.803751 2.544767 3.047872 46 H 4.263418 7.280269 6.127757 2.638598 3.063296 47 H 4.439475 8.510900 6.752208 3.891691 2.521596 48 H 3.086876 7.768240 5.615348 3.736393 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326246 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301517 4.961917 4.303815 0.000000 40 H 4.753770 4.299855 4.961626 2.480205 0.000000 41 H 8.194098 8.743702 10.009854 7.271407 5.399494 42 H 11.085381 12.184612 13.843442 11.519457 9.460390 43 H 9.704463 11.105261 13.066680 11.492368 9.196634 44 H 5.979346 7.016374 8.971310 8.255884 6.075096 45 H 4.761625 5.419001 7.242094 6.629231 4.570235 46 H 5.819870 6.867585 8.431887 6.314236 3.971991 47 H 5.435431 7.015250 8.902931 7.514356 5.115262 48 H 6.733476 8.114480 9.912033 8.024169 5.638479 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933771 4.492471 0.000000 45 H 4.541883 7.159917 6.058755 1.774487 0.000000 46 H 3.526080 6.463852 6.099976 4.760914 4.392313 47 H 4.919925 6.935398 6.024057 4.927446 4.838895 48 H 3.562828 5.198341 4.597863 4.426220 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693975623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150206293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000006 0.000004 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 998. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2275 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 998. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2340 1310. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 A.U. after 2 cycles NFock= 2 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 -0.000000292 -0.000003282 -0.000002245 2 9 -0.000000345 -0.000001536 -0.000000890 3 9 0.000002522 0.000003081 0.000001534 4 8 0.000000772 0.000000724 0.000000501 5 7 -0.000002088 0.000000866 0.000000688 6 7 -0.000002259 0.000001518 0.000001962 7 7 -0.000003142 0.000002281 0.000002082 8 7 0.000000355 -0.000000937 -0.000000898 9 7 -0.000000215 0.000001626 0.000001272 10 6 -0.000002798 0.000002244 0.000002509 11 6 -0.000002310 0.000001593 0.000001640 12 6 -0.000001603 -0.000000530 0.000000060 13 6 0.000000104 -0.000000078 -0.000000119 14 6 0.000000879 -0.000001219 -0.000001114 15 6 0.000002561 -0.000001090 -0.000001385 16 6 0.000000461 -0.000001687 -0.000001338 17 6 -0.000000480 -0.000002818 -0.000001893 18 6 -0.000000124 -0.000001654 -0.000000962 19 6 -0.000000333 0.000001141 0.000000765 20 6 -0.000000163 -0.000000913 -0.000000644 21 6 -0.000001002 -0.000001423 -0.000000762 22 6 -0.000001040 -0.000000750 -0.000000244 23 6 -0.000000198 0.000000419 0.000000347 24 6 0.000000616 0.000000931 0.000000475 25 6 0.000000632 0.000000271 0.000000076 26 6 0.000000626 0.000000367 0.000000072 27 6 0.000001414 0.000001546 0.000000718 28 6 0.000001779 0.000001961 0.000000933 29 6 0.000001464 0.000001224 0.000000501 30 6 0.000000743 0.000000034 -0.000000147 31 6 0.000000408 -0.000000419 -0.000000365 32 1 -0.000003147 0.000003142 0.000003017 33 1 -0.000002163 0.000000882 0.000001339 34 1 0.000000619 0.000000521 0.000000207 35 1 0.000000450 -0.000001986 -0.000001527 36 1 -0.000000935 -0.000003524 -0.000002238 37 1 -0.000001666 -0.000002311 -0.000001182 38 1 -0.000001689 -0.000001138 -0.000000374 39 1 0.000001237 0.000001848 0.000000983 40 1 0.000001296 0.000000648 0.000000129 41 1 0.000001687 0.000002127 0.000001048 42 1 0.000001779 0.000001581 0.000000666 43 1 0.000000454 -0.000000566 -0.000000501 44 1 -0.000001882 -0.000000995 -0.000000285 45 1 -0.000001823 -0.000000719 -0.000000067 46 1 0.000002937 -0.000000318 -0.000000975 47 1 0.000002986 -0.000001887 -0.000002078 48 1 0.000002916 -0.000000797 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000050 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= 1.59D-11 DEPred=-3.02D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.86202554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 -0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 -0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 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D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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=-5.003031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996090 7.974780 6.693968 2 9 0 -2.038123 10.787594 2.824724 3 9 0 2.440933 9.512458 0.035159 4 8 0 1.047965 8.396764 4.481097 5 7 0 1.087956 11.138981 5.108307 6 7 0 2.083373 10.848625 5.971068 7 7 0 2.747624 12.428212 4.491595 8 7 0 -0.526358 7.362092 6.472251 9 7 0 3.815199 4.285636 11.925237 10 6 0 3.051672 11.648955 5.561521 11 6 0 1.503454 12.072343 4.231495 12 6 0 -0.148071 10.400035 5.135557 13 6 0 -0.088707 9.166190 4.191894 14 6 0 -1.387575 8.313198 4.362780 15 6 0 -1.368412 7.090124 3.438879 16 6 0 -1.515886 7.867165 5.790908 17 6 0 -2.201044 7.294997 8.054199 18 6 0 -0.886087 7.039118 7.760470 19 6 0 3.019303 4.756739 11.220325 20 6 0 0.115066 6.461041 8.663561 21 6 0 -0.087294 6.431095 10.051185 22 6 0 0.859968 5.870664 10.893296 23 6 0 2.038731 5.334201 10.354925 24 6 0 2.256683 5.368031 8.970776 25 6 0 1.300310 5.927628 8.137037 26 6 0 0.048403 9.649376 2.757046 27 6 0 1.189584 9.340259 2.017444 28 6 0 1.330589 9.824670 0.724671 29 6 0 0.366465 10.621252 0.122431 30 6 0 -0.777358 10.936652 0.850039 31 6 0 -0.915589 10.450056 2.140774 32 1 0 4.011477 11.675310 6.058951 33 1 0 0.873597 12.455466 3.441217 34 1 0 0.878917 7.970452 5.343519 35 1 0 -2.246653 8.942993 4.115825 36 1 0 -2.738725 7.101001 8.971614 37 1 0 -0.983945 6.867178 10.480745 38 1 0 0.700998 5.852522 11.966628 39 1 0 3.171285 4.953776 8.558877 40 1 0 1.460944 5.950293 7.064521 41 1 0 1.965234 8.729718 2.462902 42 1 0 0.512644 10.983704 -0.889365 43 1 0 -1.563614 11.555355 0.430276 44 1 0 -0.969552 11.061137 4.855776 45 1 0 -0.295164 10.072932 6.166294 46 1 0 -0.483403 6.483235 3.642195 47 1 0 -2.259525 6.476113 3.593539 48 1 0 -1.340557 7.402899 2.391826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878593 0.000000 3 F 8.733007 5.428590 0.000000 4 O 4.629173 4.240704 4.790772 0.000000 5 N 5.404250 3.887235 5.496631 2.813315 0.000000 6 N 5.880690 5.185551 6.094933 3.050198 1.348895 7 N 7.594324 5.326675 5.334370 4.375103 2.190193 8 N 2.554236 5.227232 7.407094 2.741119 4.327961 9 N 9.347172 12.623635 13.060713 8.942829 10.043741 10 C 7.166410 5.842775 5.956366 3.969749 2.078860 11 C 6.565036 4.021487 5.004109 3.712096 1.346330 12 C 4.052372 3.010391 5.788333 2.423203 1.440328 13 C 4.016555 2.880682 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439844 3.830028 15 C 3.745338 3.807490 5.653682 2.938095 5.021351 16 C 1.737269 4.195221 7.175796 2.927355 4.236828 17 C 1.715935 6.290643 9.527334 4.953485 5.854231 18 C 2.542637 6.303955 8.767377 4.042035 5.266848 19 C 8.187103 11.508036 12.167962 7.909055 9.045434 20 C 3.981206 7.579400 9.442993 4.702162 5.955625 21 C 4.702655 8.660632 10.779958 6.014861 6.926575 22 C 6.077075 9.883167 11.561195 6.894405 7.827723 23 C 6.762003 10.152052 11.140788 6.697968 7.882033 24 C 6.290519 9.251539 9.851673 5.549004 7.041907 25 C 4.973161 7.936314 8.932662 4.418847 6.031293 26 C 5.250958 2.377753 3.626516 2.353828 2.971198 27 C 6.422949 3.628301 2.350528 2.641936 3.577591 28 C 7.600970 4.084809 1.343788 4.028589 4.582854 29 C 7.841918 3.621063 2.353818 4.940724 5.064341 30 C 6.917150 2.347579 3.612445 4.792433 4.653298 31 C 5.584537 1.357130 4.071725 3.680850 3.646239 32 H 7.950042 6.917075 6.590190 4.692643 3.120632 33 H 6.755103 3.411741 4.766453 4.193426 2.135011 34 H 4.103585 4.773860 5.744246 0.976776 3.184116 35 H 2.854104 2.261190 6.240961 3.359508 4.114244 36 H 2.453039 7.201810 10.606800 6.015211 6.773029 37 H 4.428905 8.665773 11.306527 6.516446 7.169670 38 H 6.780367 10.743934 12.600891 7.913705 8.667927 39 H 7.116240 9.698035 9.693749 5.743775 7.382646 40 H 4.909278 7.322488 7.941116 3.581879 5.557731 41 H 6.564037 4.515820 2.594784 2.241730 3.684065 42 H 8.880978 4.509914 2.595691 5.985038 6.027201 43 H 7.355701 2.558906 4.512865 5.762481 5.393345 44 H 4.124488 2.311243 6.104766 3.362981 2.074409 45 H 3.460590 3.835979 6.737297 2.730096 2.041769 46 H 4.225118 4.648969 5.544244 2.590451 5.127828 47 H 3.521533 4.385084 6.631423 3.926340 5.936539 48 H 4.645026 3.482837 4.929887 3.325335 5.218740 6 7 8 9 10 6 N 0.000000 7 N 2.263883 0.000000 8 N 4.383810 6.348821 0.000000 9 N 9.029074 11.077016 7.618973 0.000000 10 C 1.321310 1.358098 5.657643 9.762086 0.000000 11 C 2.204520 1.319944 5.597106 11.187969 2.084516 12 C 2.424593 3.593499 3.340502 9.959575 3.461156 13 C 3.273222 4.333057 2.940466 9.943082 4.231073 14 C 4.589386 5.835221 2.469042 10.024015 5.680773 15 C 5.696765 6.822400 3.159805 10.332146 6.695199 16 C 4.677203 6.377215 1.303263 8.881318 5.934403 17 C 5.943395 7.970656 2.304699 7.761209 7.263706 18 C 5.150922 7.275420 1.375945 6.857772 6.449180 19 C 8.095785 10.207895 6.473313 1.162879 8.917721 20 C 5.511320 7.742273 2.454619 5.390909 6.720176 21 C 6.393256 8.655126 3.724016 4.831616 7.565464 22 C 7.106697 9.356626 4.867432 3.508647 8.162110 23 C 7.044790 9.230718 5.076138 2.592529 7.992427 24 C 6.250216 8.375574 4.238422 3.511323 7.190621 25 C 5.433307 7.592204 2.857606 4.834383 6.514149 26 C 3.988639 4.244571 4.400541 11.270056 4.569795 27 C 4.324947 4.252572 5.167486 11.428361 4.621465 28 C 5.398134 4.793344 6.522823 12.739971 5.448419 29 C 6.099674 5.293828 7.193015 13.832571 6.152253 30 C 5.866556 5.283104 6.667065 13.710857 6.112849 31 C 4.880961 4.781066 5.333734 12.494644 5.373828 32 H 2.099694 2.149602 6.274282 9.437114 1.081367 33 H 3.231973 2.148492 6.090116 12.139924 3.144864 34 H 3.182516 4.908102 1.902350 8.094358 4.277824 35 H 5.081584 6.101702 3.318344 10.928126 6.122461 36 H 6.804454 8.862831 3.348067 7.720368 8.114267 37 H 6.752596 8.984410 4.064769 5.637614 7.959294 38 H 7.925828 10.163882 5.828668 3.486415 8.952636 39 H 6.529131 8.519946 4.881245 3.491907 7.336476 40 H 5.057343 7.087942 2.508651 5.651562 6.104439 41 H 4.100117 4.290291 4.914602 10.616404 4.393602 42 H 7.039245 6.003038 8.269764 14.831891 6.964420 43 H 6.670859 5.986900 7.427303 14.625819 6.902124 44 H 3.257206 3.977300 4.061077 10.898556 4.124785 45 H 2.509433 4.196489 2.737830 9.140750 3.748455 46 H 5.573923 6.819367 2.963689 9.587294 6.547155 47 H 6.605473 7.829785 3.475027 10.541236 7.670729 48 H 6.033846 6.809995 4.161064 11.277636 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744098 2.547243 1.563284 0.000000 15 C 5.805029 3.914519 2.552396 1.532928 0.000000 16 C 5.406635 2.952259 2.506223 1.501652 2.481447 17 C 7.152581 4.730162 4.783381 3.914721 4.694297 18 C 6.595220 4.327886 4.230247 3.663205 4.348723 19 C 10.230328 8.882761 8.860126 8.893532 9.232964 20 C 7.284061 5.294500 5.230216 4.917838 5.467518 21 C 8.259719 6.318194 6.466223 6.131149 6.767435 22 C 9.124390 7.394788 7.527899 7.325644 7.875347 23 C 9.120607 7.595168 7.562611 7.517965 7.907185 24 C 8.244753 6.768516 6.539464 6.571777 6.834384 25 C 7.283684 5.577554 5.289783 5.211592 5.526858 26 C 3.187780 2.501881 1.520215 2.534913 3.003669 27 C 3.530555 3.554585 2.528351 3.632796 3.691467 28 C 4.168901 4.687580 3.803897 4.786314 4.704176 29 C 4.503644 5.044316 4.345677 5.136568 5.145628 30 C 4.233928 4.364588 3.844057 4.426537 4.674100 31 C 3.585345 3.091976 2.557174 3.118692 3.630326 32 H 3.128483 4.447563 5.156849 6.582595 7.538694 33 H 1.080761 2.852962 3.508402 4.808385 5.814938 34 H 4.295597 2.645907 1.921543 2.493253 3.074592 35 H 4.885645 2.750796 2.170792 1.093455 2.159325 36 H 8.073355 5.684228 5.842374 4.953421 5.699915 37 H 8.504942 6.461486 6.755484 6.299475 7.055877 38 H 9.958032 8.250110 8.488258 8.260482 8.862088 39 H 8.495993 7.238714 6.887854 7.048132 7.168488 40 H 6.745913 5.109798 4.582074 4.582225 4.738117 41 H 3.809765 3.794615 2.720036 3.876126 3.841092 42 H 5.328230 6.089080 5.429932 6.190918 6.118172 43 H 4.911563 5.047594 4.693957 5.099722 5.387772 44 H 2.743725 1.090947 2.192590 2.822934 4.235047 45 H 3.313023 1.091353 2.182444 2.746395 4.181841 46 H 5.960957 4.205223 2.766984 2.164610 1.092196 47 H 6.773832 4.715213 3.508133 2.174146 1.093167 48 H 5.768578 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717323 3.033516 2.501027 3.717701 1.402621 22 C 5.972023 4.411234 3.772080 2.451634 2.423869 23 C 6.315177 5.207087 4.265266 1.429651 2.798386 24 C 5.530779 4.942130 3.759571 2.452700 2.423958 25 C 4.146937 3.759793 2.481440 3.719218 1.402341 26 C 3.850661 6.217953 5.720224 10.217202 6.712439 27 C 4.871201 7.219548 6.525796 10.442679 7.322251 28 C 6.131966 8.520192 7.885139 11.776860 8.707323 29 C 6.577223 8.976025 8.528787 12.829392 9.503760 30 C 5.863392 8.196857 7.934523 12.654991 9.048682 31 C 4.511669 6.824617 6.573914 11.416456 7.715001 32 H 6.717556 7.858981 6.955255 8.688545 7.011035 33 H 5.681829 7.573868 7.147675 11.152981 7.986325 34 H 2.438422 4.158147 3.134370 7.031789 3.726187 35 H 2.120690 4.269515 4.331202 9.784116 5.693830 36 H 3.492741 1.080919 2.214264 6.611139 2.940845 37 H 4.824677 2.748179 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024656 2.679261 4.596059 2.151553 41 H 4.892629 7.118912 6.249191 9.674094 6.856981 42 H 7.645508 10.047786 9.609154 13.845686 10.576906 43 H 6.507027 8.756779 8.636388 13.551733 9.826342 44 H 3.372596 5.092180 4.961940 9.806318 6.069308 45 H 2.548820 3.861799 3.477731 8.049275 4.410260 46 H 2.756492 4.803648 4.175087 8.525127 5.056953 47 H 2.704895 4.535580 4.423418 9.433459 5.598574 48 H 3.435119 5.728399 5.400113 10.195732 6.506965 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973719 9.007544 8.961579 7.862369 6.660554 27 C 8.639135 9.535590 9.288872 8.078745 7.007691 28 C 10.025498 10.920466 10.649299 9.418998 8.374427 29 C 10.786263 11.782324 11.638441 10.462431 9.334671 30 C 10.268268 11.367149 11.386864 10.303462 9.083357 31 C 8.911381 10.036437 10.117917 9.085109 7.830564 32 H 7.761420 8.185159 7.909285 7.165180 6.686159 33 H 8.994890 9.944511 9.993464 9.095092 8.052670 34 H 5.046315 5.933758 5.780067 4.672026 3.486323 35 H 6.797128 8.063771 8.385360 7.525353 6.151709 36 H 2.940125 4.261124 5.278183 5.287465 4.288021 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876569 3.410628 2.157125 1.085249 2.151019 40 H 3.398290 3.876471 3.397082 2.146168 1.084716 41 H 8.190151 8.970359 8.591797 7.330642 6.363147 42 H 11.865151 12.848926 12.675957 11.480411 10.375946 43 H 10.999975 12.151718 12.254726 11.216853 9.963310 44 H 7.014837 8.169443 8.490477 7.730024 6.501681 45 H 5.329030 6.429458 6.741459 6.042610 4.859312 46 H 6.421431 7.399889 7.262381 6.094713 4.867642 47 H 6.813355 7.961423 8.092917 7.109055 5.797986 48 H 7.821819 8.914317 8.894383 7.769390 6.492924 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541925 5.454294 6.250326 7.045524 7.114163 33 H 3.003861 3.439694 3.809141 3.825685 3.427339 34 H 3.193490 3.610493 4.997589 5.877849 5.633201 35 H 2.759083 4.045832 5.007390 5.058868 4.098643 36 H 7.272080 8.294961 9.591129 10.017106 9.193431 37 H 8.274170 9.081180 10.453938 11.100061 10.457237 38 H 9.982904 10.554112 11.939679 12.772537 12.313101 39 H 8.090877 8.121498 9.406836 10.543288 10.526765 40 H 5.850882 6.085926 7.431116 8.438504 8.276084 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726531 3.959725 4.887283 4.937914 4.012277 45 H 3.452594 4.467017 5.684714 6.104645 5.407504 46 H 3.330278 3.687992 4.792463 5.498563 5.264548 47 H 4.011963 4.752238 5.686137 6.010540 5.442428 48 H 2.666318 3.208604 3.972329 4.292071 3.896371 31 32 33 34 35 31 C 0.000000 32 H 6.413215 0.000000 33 H 2.985633 4.160224 0.000000 34 H 4.430154 4.904156 4.871769 0.000000 35 H 2.818475 7.099682 4.746423 3.496034 0.000000 36 H 7.823067 8.658703 8.503203 5.196763 5.216680 37 H 9.077269 8.223420 9.177929 5.574814 6.812903 38 H 10.968048 8.931113 10.784772 6.955778 8.937268 39 H 9.386356 7.220428 9.367240 4.969287 8.062792 40 H 7.080894 6.347614 7.469310 2.716918 5.603333 41 H 3.370826 5.078897 4.003745 3.170888 4.529640 42 H 3.392104 7.810201 4.588061 6.932726 6.068785 43 H 2.137154 7.923258 3.976929 6.554193 4.568836 44 H 2.783446 5.160958 2.709674 3.634152 2.581676 45 H 4.090472 4.596335 3.803751 2.544768 3.047867 46 H 4.263416 7.280268 6.127755 2.638605 3.063296 47 H 4.439472 8.510898 6.752209 3.891697 2.521596 48 H 3.086873 7.768241 5.615348 3.736399 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326242 0.000000 38 H 4.728689 2.465037 0.000000 39 H 6.301519 4.961917 4.303815 0.000000 40 H 4.753773 4.299855 4.961626 2.480204 0.000000 41 H 8.194101 8.743713 10.009863 7.271397 5.399482 42 H 11.085382 12.184620 13.843448 11.519448 9.460380 43 H 9.704464 11.105267 13.066683 11.492358 9.196624 44 H 5.979362 7.016393 8.971322 8.255867 6.075079 45 H 4.761637 5.419019 7.242104 6.629214 4.570217 46 H 5.819864 6.867585 8.431891 6.314250 3.972006 47 H 5.435422 7.015244 8.902931 7.514373 5.115281 48 H 6.733471 8.114480 9.912035 8.024179 5.638489 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446834 5.933763 4.492462 0.000000 45 H 4.541887 7.159915 6.058750 1.774487 0.000000 46 H 3.526080 6.463851 6.099974 4.760914 4.392315 47 H 4.919925 6.935397 6.024054 4.927446 4.838894 48 H 3.562829 5.198339 4.597861 4.426217 4.740098 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3696031581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3152262272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000003 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 849. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3094 1473. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000312 -0.000003172 -0.000002155 2 9 -0.000000439 -0.000001485 -0.000001069 3 9 0.000002484 0.000003106 0.000001554 4 8 0.000000719 0.000001019 0.000000299 5 7 -0.000002275 0.000000644 0.000001389 6 7 -0.000002450 0.000001387 0.000001241 7 7 -0.000002660 0.000002527 0.000002608 8 7 0.000000439 -0.000001058 -0.000000692 9 7 -0.000000324 0.000001689 0.000001176 10 6 -0.000002871 0.000002489 0.000002373 11 6 -0.000002327 0.000000985 0.000001482 12 6 -0.000001348 -0.000000207 0.000000170 13 6 0.000000291 -0.000000069 -0.000000094 14 6 0.000000879 -0.000001310 -0.000001144 15 6 0.000002511 -0.000001086 -0.000001401 16 6 0.000000320 -0.000001828 -0.000001246 17 6 -0.000000541 -0.000002890 -0.000001824 18 6 -0.000000101 -0.000001535 -0.000001239 19 6 -0.000000053 0.000000972 0.000001010 20 6 -0.000000190 -0.000000900 -0.000000564 21 6 -0.000001018 -0.000001378 -0.000000753 22 6 -0.000001136 -0.000000696 -0.000000246 23 6 -0.000000270 0.000000448 0.000000321 24 6 0.000000615 0.000000924 0.000000387 25 6 0.000000609 0.000000265 -0.000000024 26 6 0.000000797 0.000000313 0.000000094 27 6 0.000001413 0.000001517 0.000000746 28 6 0.000001854 0.000001929 0.000000875 29 6 0.000001471 0.000001222 0.000000489 30 6 0.000000703 0.000000055 -0.000000161 31 6 0.000000353 -0.000000324 -0.000000370 32 1 -0.000003211 0.000003151 0.000002986 33 1 -0.000002330 0.000000984 0.000001089 34 1 0.000000506 0.000000498 0.000000225 35 1 0.000000473 -0.000002032 -0.000001508 36 1 -0.000000923 -0.000003515 -0.000002246 37 1 -0.000001648 -0.000002283 -0.000001199 38 1 -0.000001672 -0.000001125 -0.000000339 39 1 0.000001269 0.000001799 0.000000976 40 1 0.000001283 0.000000632 0.000000137 41 1 0.000001702 0.000002118 0.000001089 42 1 0.000001784 0.000001580 0.000000656 43 1 0.000000436 -0.000000562 -0.000000515 44 1 -0.000001879 -0.000001058 -0.000000203 45 1 -0.000001808 -0.000000725 -0.000000036 46 1 0.000002968 -0.000000319 -0.000000960 47 1 0.000002994 -0.000001890 -0.000002080 48 1 0.000002917 -0.000000805 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000060 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 2.18D-11 DEPred=-5.00D-12 R=-4.36D+00 Trust test=-4.36D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.81252368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 -0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 -0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 -0.00000 0.00000 -0.00000 -0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 -0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 0.00000 0.00000 1.85583 A3 1.91563 -0.00000 0.00000 -0.00000 -0.00000 1.91563 A4 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 0.00000 0.00000 0.00000 0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A9 2.01271 0.00000 0.00000 -0.00000 -0.00000 2.01271 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A13 2.14375 -0.00000 0.00000 -0.00000 -0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 -0.00000 0.00000 -0.00000 -0.00000 1.94224 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.86221 0.00000 0.00000 -0.00000 -0.00000 1.86220 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91834 -0.00000 0.00000 -0.00000 -0.00000 1.91834 A20 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A21 1.91895 -0.00000 0.00000 -0.00000 -0.00000 1.91895 A22 1.92990 0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 -0.00000 0.00000 -0.00000 -0.00000 1.87114 A24 1.91241 -0.00000 0.00000 0.00000 0.00000 1.91241 A25 1.90089 0.00000 0.00000 0.00000 0.00000 1.90090 A26 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A27 1.93808 0.00000 0.00000 -0.00000 -0.00000 1.93808 A28 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A29 1.89000 -0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A34 1.93124 0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A36 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A37 1.89299 0.00000 0.00000 -0.00000 -0.00000 1.89299 A38 1.89336 -0.00000 0.00000 0.00000 0.00000 1.89336 A39 1.98141 0.00000 0.00000 0.00000 0.00000 1.98141 A40 2.15169 -0.00000 0.00000 0.00000 0.00000 2.15169 A41 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A42 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A43 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A44 2.24623 0.00000 0.00000 -0.00000 -0.00000 2.24623 A45 1.99040 0.00000 0.00000 0.00000 0.00000 1.99040 A46 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A47 2.20933 -0.00000 0.00000 -0.00000 -0.00000 2.20933 A48 2.11645 -0.00000 0.00000 -0.00000 -0.00000 2.11645 A49 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A50 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A51 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A52 2.09672 -0.00000 0.00000 -0.00000 -0.00000 2.09672 A53 2.07892 -0.00000 0.00000 0.00000 0.00000 2.07892 A54 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A58 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 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0.00000 2.12079 A78 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A79 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12059 A80 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05375 A83 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A84 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A85 3.14364 -0.00000 0.00000 -0.00000 -0.00000 3.14364 D1 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D3 0.00793 -0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D5 1.24103 -0.00000 0.00000 0.00001 0.00001 1.24104 D6 -0.87300 0.00000 0.00000 0.00001 0.00001 -0.87299 D7 -2.97822 0.00000 0.00000 0.00001 0.00001 -2.97821 D8 0.01010 0.00000 0.00000 0.00000 0.00000 0.01010 D9 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D10 -0.01233 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13451 -0.00000 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D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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=-9.694576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996083 7.974798 6.693975 2 9 0 -2.038126 10.787588 2.824715 3 9 0 2.440944 9.512463 0.035168 4 8 0 1.047967 8.396771 4.481100 5 7 0 1.087946 11.138988 5.108306 6 7 0 2.083367 10.848637 5.971064 7 7 0 2.747604 12.428234 4.491595 8 7 0 -0.526357 7.362085 6.472249 9 7 0 3.815192 4.285611 11.925230 10 6 0 3.051660 11.648976 5.561519 11 6 0 1.503438 12.072354 4.231494 12 6 0 -0.148076 10.400036 5.135559 13 6 0 -0.088707 9.166192 4.191895 14 6 0 -1.387573 8.313194 4.362779 15 6 0 -1.368401 7.090118 3.438881 16 6 0 -1.515884 7.867164 5.790908 17 6 0 -2.201038 7.295013 8.054206 18 6 0 -0.886084 7.039121 7.760471 19 6 0 3.019298 4.756719 11.220320 20 6 0 0.115068 6.461039 8.663561 21 6 0 -0.087280 6.431116 10.051187 22 6 0 0.859979 5.870678 10.893296 23 6 0 2.038727 5.334187 10.354921 24 6 0 2.256668 5.367995 8.970770 25 6 0 1.300297 5.927598 8.137033 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189589 9.340263 2.017449 28 6 0 1.330597 9.824672 0.724676 29 6 0 0.366472 10.621250 0.122431 30 6 0 -0.777355 10.936647 0.850034 31 6 0 -0.915588 10.450053 2.140770 32 1 0 4.011464 11.675338 6.058948 33 1 0 0.873576 12.455473 3.441217 34 1 0 0.878917 7.970453 5.343519 35 1 0 -2.246653 8.942984 4.115821 36 1 0 -2.738716 7.101026 8.971624 37 1 0 -0.983919 6.867222 10.480749 38 1 0 0.701020 5.852554 11.966630 39 1 0 3.171259 4.953718 8.558868 40 1 0 1.460921 5.950247 7.064514 41 1 0 1.965239 8.729726 2.462911 42 1 0 0.512653 10.983700 -0.889365 43 1 0 -1.563612 11.555346 0.430267 44 1 0 -0.969562 11.061133 4.855782 45 1 0 -0.295165 10.072931 6.166296 46 1 0 -0.483390 6.483234 3.642201 47 1 0 -2.259512 6.476103 3.593539 48 1 0 -1.340544 7.402892 2.391827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878589 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240706 4.790768 0.000000 5 N 5.404233 3.887236 5.496628 2.813315 0.000000 6 N 5.880677 5.185552 6.094923 3.050196 1.348895 7 N 7.594307 5.326671 5.334370 4.375108 2.190194 8 N 2.554237 5.227239 7.407093 2.741122 4.327969 9 N 9.347171 12.623645 13.060709 8.942832 10.043759 10 C 7.166396 5.842774 5.956359 3.969752 2.078860 11 C 6.565018 4.021483 5.004109 3.712097 1.346330 12 C 4.052355 3.010397 5.788333 2.423202 1.440328 13 C 4.016548 2.880684 4.878260 1.402738 2.473105 14 C 2.852418 2.985212 5.901187 2.439844 3.830029 15 C 3.745349 3.807494 5.653682 2.938094 5.021351 16 C 1.737269 4.195225 7.175796 2.927356 4.236828 17 C 1.715935 6.290643 9.527331 4.953482 5.854219 18 C 2.542637 6.303959 8.767374 4.042035 5.266848 19 C 8.187103 11.508045 12.167958 7.909059 9.045451 20 C 3.981205 7.579406 9.442989 4.702163 5.955631 21 C 4.702655 8.660632 10.779946 6.014853 6.926564 22 C 6.077075 9.883168 11.561184 6.894399 7.827718 23 C 6.762002 10.152060 11.140784 6.697970 7.882047 24 C 6.290518 9.251553 9.851677 5.549016 7.041938 25 C 4.973160 7.936327 8.932667 4.418860 6.031323 26 C 5.250954 2.377754 3.626516 2.353827 2.971196 27 C 6.422946 3.628302 2.350528 2.641933 3.577588 28 C 7.600969 4.084810 1.343788 4.028586 4.582851 29 C 7.841917 3.621063 2.353818 4.940722 5.064339 30 C 6.917148 2.347579 3.612445 4.792432 4.653297 31 C 5.584533 1.357130 4.071725 3.680850 3.646238 32 H 7.950030 6.917074 6.590181 4.692645 3.120632 33 H 6.755083 3.411734 4.766458 4.193427 2.135012 34 H 4.103581 4.773863 5.744242 0.976776 3.184122 35 H 2.854103 2.261195 6.240962 3.359508 4.114245 36 H 2.453039 7.201809 10.606797 6.015208 6.773013 37 H 4.428904 8.665765 11.306509 6.516431 7.169642 38 H 6.780367 10.743933 12.600875 7.913695 8.667912 39 H 7.116239 9.698053 9.693759 5.743794 7.382691 40 H 4.909276 7.322506 7.941129 3.581905 5.557778 41 H 6.564034 4.515821 2.594784 2.241726 3.684061 42 H 8.880977 4.509914 2.595691 5.985036 6.027199 43 H 7.355700 2.558905 4.512865 5.762481 5.393344 44 H 4.124464 2.311253 6.104773 3.362980 2.074409 45 H 3.460573 3.835990 6.737295 2.730092 2.041768 46 H 4.225129 4.648973 5.544244 2.590450 5.127827 47 H 3.521552 4.385088 6.631423 3.926340 5.936539 48 H 4.645036 3.482841 4.929887 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383822 6.348833 0.000000 9 N 9.029099 11.077047 7.618973 0.000000 10 C 1.321310 1.358097 5.657657 9.762118 0.000000 11 C 2.204519 1.319944 5.597114 11.187991 2.084516 12 C 2.424593 3.593499 3.340507 9.959584 3.461156 13 C 3.273220 4.333058 2.940469 9.943087 4.231074 14 C 4.589388 5.835223 2.469041 10.024014 5.680775 15 C 5.696764 6.822402 3.159799 10.332136 6.695201 16 C 4.677205 6.377217 1.303263 8.881318 5.934407 17 C 5.943386 7.970646 2.304699 7.761208 7.263698 18 C 5.150925 7.275422 1.375945 6.857772 6.449184 19 C 8.095809 10.207923 6.473313 1.162879 8.917751 20 C 5.511330 7.742284 2.454619 5.390909 6.720188 21 C 6.393247 8.655117 3.724015 4.831617 7.565456 22 C 7.106695 9.356625 4.867430 3.508648 8.162110 23 C 7.044810 9.230742 5.076137 2.592529 7.992453 24 C 6.250257 8.375619 4.238423 3.511323 7.190670 25 C 5.433345 7.592244 2.857607 4.834383 6.514193 26 C 3.988634 4.244570 4.400543 11.270060 4.569792 27 C 4.324940 4.252572 5.167486 11.428361 4.621460 28 C 5.398126 4.793342 6.522823 12.739970 5.448413 29 C 6.099667 5.293824 7.193017 13.832572 6.152246 30 C 5.866551 5.283099 6.667068 13.710862 6.112843 31 C 4.880958 4.781062 5.333738 12.494650 5.373825 32 H 2.099694 2.149602 6.274297 9.437153 1.081367 33 H 3.231972 2.148492 6.090122 12.139944 3.144864 34 H 3.182524 4.908113 1.902351 8.094362 4.277835 35 H 5.081586 6.101702 3.318345 10.928127 6.122463 36 H 6.804442 8.862815 3.348067 7.720366 8.114254 37 H 6.752568 8.984380 4.064766 5.637615 7.959265 38 H 7.925815 10.163868 5.828667 3.486416 8.952624 39 H 6.529189 8.520010 4.881247 3.491907 7.336545 40 H 5.057400 7.088002 2.508653 5.651563 6.104503 41 H 4.100108 4.290293 4.914600 10.616401 4.393599 42 H 7.039238 6.003033 8.269764 14.831892 6.964413 43 H 6.670856 5.986894 7.427307 14.625825 6.902119 44 H 3.257206 3.977301 4.061078 10.898563 4.124785 45 H 2.509432 4.196488 2.737836 9.140756 3.748454 46 H 5.573921 6.819371 2.963680 9.587280 6.547157 47 H 6.605474 7.829787 3.475020 10.541222 7.670731 48 H 6.033844 6.809996 4.161059 11.277625 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805029 3.914520 2.552397 1.532928 0.000000 16 C 5.406635 2.952257 2.506223 1.501652 2.481448 17 C 7.152569 4.730149 4.783377 3.914721 4.694304 18 C 6.595220 4.327882 4.230245 3.663204 4.348721 19 C 10.230349 8.882770 8.860130 8.893531 9.232955 20 C 7.284068 5.294501 5.230217 4.917837 5.467513 21 C 8.259708 6.318181 6.466215 6.131146 6.767433 22 C 9.124386 7.394781 7.527894 7.325641 7.875342 23 C 9.120624 7.595174 7.562614 7.517964 7.907176 24 C 8.244787 6.768535 6.539474 6.571778 6.834371 25 C 7.283716 5.577573 5.289795 5.211592 5.526846 26 C 3.187778 2.501882 1.520215 2.534914 3.003671 27 C 3.530554 3.554585 2.528350 3.632796 3.691468 28 C 4.168899 4.687581 3.803897 4.786315 4.704177 29 C 4.503642 5.044318 4.345678 5.136569 5.145630 30 C 4.233924 4.364593 3.844058 4.426539 4.674103 31 C 3.585341 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156850 6.582598 7.538696 33 H 1.080761 2.852962 3.508401 4.808383 5.814937 34 H 4.295604 2.645909 1.921543 2.493251 3.074585 35 H 4.885644 2.750798 2.170793 1.093454 2.159325 36 H 8.073338 5.684212 5.842368 4.953422 5.699923 37 H 8.504912 6.461460 6.755469 6.299470 7.055878 38 H 9.958018 8.250096 8.488249 8.260479 8.862086 39 H 8.496044 7.238743 6.887871 7.048133 7.168472 40 H 6.745962 5.109830 4.582094 4.582227 4.738100 41 H 3.809765 3.794613 2.720034 3.876126 3.841092 42 H 5.328228 6.089083 5.429933 6.190919 6.118174 43 H 4.911559 5.047599 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182443 2.746398 4.181841 46 H 5.960957 4.205223 2.766985 2.164610 1.092196 47 H 6.773832 4.715214 3.508134 2.174146 1.093167 48 H 5.768577 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432962 0.000000 18 C 2.227438 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717702 1.402621 22 C 5.972022 4.411234 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217950 5.720223 10.217206 6.712439 27 C 4.871201 7.219545 6.525793 10.442679 7.322249 28 C 6.131966 8.520189 7.885137 11.776859 8.707321 29 C 6.577224 8.976023 8.528786 12.829393 9.503760 30 C 5.863393 8.196856 7.934524 12.654995 9.048684 31 C 4.511671 6.824615 6.573915 11.416462 7.715003 32 H 6.717560 7.858974 6.955262 8.688581 7.011051 33 H 5.681827 7.573854 7.147673 11.152999 7.986329 34 H 2.438422 4.158144 3.134368 7.031792 3.726187 35 H 2.120690 4.269515 4.331202 9.784118 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748181 2.727459 4.585514 2.162159 38 H 6.863881 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024653 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249187 9.674091 6.856977 42 H 7.645509 10.047785 9.609153 13.845686 10.576905 43 H 6.507029 8.756779 8.636389 13.551739 9.826344 44 H 3.372591 5.092161 4.961932 9.806324 6.069305 45 H 2.548819 3.861784 3.477726 8.049281 4.410259 46 H 2.756493 4.803654 4.175084 8.525114 5.056946 47 H 2.704896 4.535591 4.423417 9.433446 5.598569 48 H 3.435119 5.728405 5.400112 10.195721 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973712 9.007539 8.961581 7.862379 6.660564 27 C 8.639125 9.535582 9.288871 8.078752 7.007698 28 C 10.025488 10.920457 10.649297 9.419005 8.374433 29 C 10.786255 11.782317 11.638441 10.462438 9.334678 30 C 10.268263 11.367146 11.386867 10.303471 9.083366 31 C 8.911377 10.036434 10.117921 9.085120 7.830574 32 H 7.761414 8.185161 7.909316 7.165235 6.686208 33 H 8.994878 9.944506 9.993478 9.095122 8.052697 34 H 5.046308 5.933754 5.780070 4.672037 3.486335 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391522 3.876741 3.404929 38 H 2.150598 1.085192 2.157724 3.410281 3.876929 39 H 3.876570 3.410628 2.157126 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190139 8.970348 8.591793 7.330648 6.363154 42 H 11.865143 12.848919 12.675956 11.480418 10.375953 43 H 10.999972 12.151716 12.254730 11.216864 9.963320 44 H 7.014821 8.169432 8.490480 7.730039 6.501695 45 H 5.329016 6.429449 6.741463 6.042627 4.859329 46 H 6.421427 7.399882 7.262369 6.094696 4.867626 47 H 6.813357 7.961421 8.092906 7.109036 5.797968 48 H 7.821816 8.914312 8.894374 7.769377 6.492913 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382984 2.727961 2.397223 1.386319 32 H 5.541922 5.454288 6.250318 7.045516 7.114157 33 H 3.003859 3.439696 3.809144 3.825685 3.427336 34 H 3.193489 3.610490 4.997585 5.877847 5.633201 35 H 2.759084 4.045832 5.007390 5.058869 4.098645 36 H 7.272076 8.294957 9.591127 10.017104 9.193429 37 H 8.274155 9.081163 10.453921 11.100046 10.457225 38 H 9.982894 10.554099 11.939666 12.772526 12.313094 39 H 8.090893 8.121512 9.406849 10.543302 10.526780 40 H 5.850900 6.085943 7.431131 8.438519 8.276099 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726535 3.959729 4.887290 4.937923 4.012288 45 H 3.452595 4.467015 5.684714 6.104647 5.407509 46 H 3.330280 3.687993 4.792464 5.498565 5.264551 47 H 4.011965 4.752238 5.686139 6.010542 5.442431 48 H 2.666320 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413211 0.000000 33 H 2.985629 4.160224 0.000000 34 H 4.430154 4.904168 4.871775 0.000000 35 H 2.818478 7.099685 4.746420 3.496033 0.000000 36 H 7.823064 8.658691 8.503185 5.196760 5.216680 37 H 9.077257 8.223391 9.177901 5.574801 6.812899 38 H 10.968041 8.931101 10.784757 6.955770 8.937266 39 H 9.386372 7.220507 9.367285 4.969305 8.062796 40 H 7.080911 6.347684 7.469352 2.716944 5.603336 41 H 3.370826 5.078893 4.003749 3.170883 4.529639 42 H 3.392104 7.810191 4.588062 6.932723 6.068787 43 H 2.137154 7.923251 3.976925 6.554193 4.568839 44 H 2.783454 5.160957 2.709675 3.634153 2.581677 45 H 4.090477 4.596334 3.803751 2.544768 3.047874 46 H 4.263419 7.280270 6.127756 2.638596 3.063296 47 H 4.439475 8.510900 6.752208 3.891690 2.521596 48 H 3.086877 7.768241 5.615347 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326249 0.000000 38 H 4.728691 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299855 4.961626 2.480205 0.000000 41 H 8.194096 8.743694 10.009848 7.271411 5.399499 42 H 11.085380 12.184606 13.843437 11.519461 9.460394 43 H 9.704463 11.105257 13.066677 11.492373 9.196639 44 H 5.979340 7.016364 8.971304 8.255893 6.075105 45 H 4.761620 5.418991 7.242088 6.629240 4.570247 46 H 5.819872 6.867585 8.431886 6.314229 3.971983 47 H 5.435436 7.015253 8.902933 7.514348 5.115254 48 H 6.733479 8.114480 9.912032 8.024164 5.638474 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933773 4.492473 0.000000 45 H 4.541882 7.159918 6.058757 1.774487 0.000000 46 H 3.526080 6.463852 6.099977 4.760914 4.392313 47 H 4.919925 6.935399 6.024057 4.927446 4.838895 48 H 3.562828 5.198341 4.597864 4.426221 4.740099 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738684 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3693966116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150196765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000001 0.000007 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2195 1149. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000327 -0.000003292 -0.000002225 2 9 -0.000000223 -0.000001605 -0.000000877 3 9 0.000002580 0.000003068 0.000001499 4 8 0.000000760 0.000000602 0.000000621 5 7 -0.000001979 0.000000595 0.000000952 6 7 -0.000002458 0.000001637 0.000001808 7 7 -0.000002692 0.000002175 0.000002401 8 7 0.000000333 -0.000000922 -0.000000933 9 7 -0.000000262 0.000001637 0.000001236 10 6 -0.000002849 0.000002408 0.000002264 11 6 -0.000002591 0.000001564 0.000001648 12 6 -0.000001453 -0.000000416 0.000000047 13 6 0.000000075 -0.000000116 -0.000000218 14 6 0.000000883 -0.000001220 -0.000001149 15 6 0.000002556 -0.000001044 -0.000001382 16 6 0.000000590 -0.000001651 -0.000001323 17 6 -0.000000564 -0.000002771 -0.000001885 18 6 -0.000000094 -0.000001662 -0.000001018 19 6 -0.000000341 0.000001180 0.000000749 20 6 -0.000000129 -0.000000937 -0.000000623 21 6 -0.000001004 -0.000001424 -0.000000721 22 6 -0.000000932 -0.000000800 -0.000000269 23 6 -0.000000214 0.000000409 0.000000333 24 6 0.000000626 0.000000914 0.000000603 25 6 0.000000654 0.000000270 0.000000058 26 6 0.000000542 0.000000404 0.000000022 27 6 0.000001438 0.000001556 0.000000691 28 6 0.000001734 0.000001965 0.000000989 29 6 0.000001496 0.000001227 0.000000452 30 6 0.000000750 0.000000037 -0.000000153 31 6 0.000000295 -0.000000426 -0.000000214 32 1 -0.000003221 0.000003123 0.000002995 33 1 -0.000002250 0.000000960 0.000001206 34 1 0.000000631 0.000000524 0.000000205 35 1 0.000000460 -0.000001941 -0.000001543 36 1 -0.000000942 -0.000003523 -0.000002230 37 1 -0.000001678 -0.000002308 -0.000001181 38 1 -0.000001699 -0.000001132 -0.000000387 39 1 0.000001213 0.000001851 0.000000975 40 1 0.000001292 0.000000644 0.000000125 41 1 0.000001679 0.000002137 0.000001024 42 1 0.000001775 0.000001588 0.000000650 43 1 0.000000442 -0.000000556 -0.000000511 44 1 -0.000001908 -0.000000988 -0.000000320 45 1 -0.000001854 -0.000000721 -0.000000050 46 1 0.000002950 -0.000000330 -0.000000973 47 1 0.000002993 -0.000001886 -0.000002078 48 1 0.000002918 -0.000000804 -0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000068 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= -2.14D-11 DEPred=-9.69D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.92870702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 -0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 0.00000 0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 -0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 -0.00000 -0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 -0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 -0.00000 0.00000 -0.00000 -0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 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 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.385558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996088 7.974785 6.693968 2 9 0 -2.038125 10.787590 2.824722 3 9 0 2.440935 9.512462 0.035159 4 8 0 1.047965 8.396766 4.481097 5 7 0 1.087953 11.138980 5.108310 6 7 0 2.083367 10.848625 5.971075 7 7 0 2.747624 12.428211 4.491604 8 7 0 -0.526357 7.362090 6.472249 9 7 0 3.815199 4.285633 11.925235 10 6 0 3.051668 11.648954 5.561531 11 6 0 1.503455 12.072343 4.231500 12 6 0 -0.148074 10.400035 5.135556 13 6 0 -0.088707 9.166190 4.191893 14 6 0 -1.387575 8.313196 4.362778 15 6 0 -1.368408 7.090122 3.438878 16 6 0 -1.515885 7.867165 5.790906 17 6 0 -2.201042 7.295003 8.054200 18 6 0 -0.886086 7.039120 7.760469 19 6 0 3.019304 4.756737 11.220323 20 6 0 0.115067 6.461042 8.663560 21 6 0 -0.087288 6.431105 10.051184 22 6 0 0.859973 5.870672 10.893295 23 6 0 2.038731 5.334200 10.354923 24 6 0 2.256679 5.368021 8.970773 25 6 0 1.300307 5.927620 8.137035 26 6 0 0.048403 9.649376 2.757045 27 6 0 1.189585 9.340261 2.017443 28 6 0 1.330590 9.824672 0.724670 29 6 0 0.366464 10.621252 0.122430 30 6 0 -0.777360 10.936650 0.850037 31 6 0 -0.915590 10.450054 2.140772 32 1 0 4.011470 11.675309 6.058964 33 1 0 0.873600 12.455467 3.441219 34 1 0 0.878916 7.970453 5.343519 35 1 0 -2.246654 8.942989 4.115822 36 1 0 -2.738721 7.101010 8.971616 37 1 0 -0.983935 6.867195 10.480746 38 1 0 0.701007 5.852537 11.966628 39 1 0 3.171277 4.953759 8.558874 40 1 0 1.460937 5.950278 7.064518 41 1 0 1.965235 8.729721 2.462901 42 1 0 0.512643 10.983705 -0.889366 43 1 0 -1.563617 11.555352 0.430273 44 1 0 -0.969554 11.061137 4.855773 45 1 0 -0.295171 10.072932 6.166292 46 1 0 -0.483399 6.483234 3.642195 47 1 0 -2.259521 6.476109 3.593537 48 1 0 -1.340553 7.402896 2.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878589 0.000000 3 F 8.733006 5.428590 0.000000 4 O 4.629172 4.240704 4.790772 0.000000 5 N 5.404242 3.887237 5.496633 2.813314 0.000000 6 N 5.880679 5.185553 6.094939 3.050197 1.348895 7 N 7.594316 5.326681 5.334375 4.375101 2.190194 8 N 2.554237 5.227232 7.407094 2.741119 4.327959 9 N 9.347172 12.623636 13.060713 8.942829 10.043739 10 C 7.166399 5.842779 5.956373 3.969747 2.078860 11 C 6.565030 4.021493 5.004112 3.712094 1.346330 12 C 4.052366 3.010390 5.788333 2.423203 1.440328 13 C 4.016552 2.880681 4.878260 1.402739 2.473105 14 C 2.852417 2.985207 5.901187 2.439844 3.830028 15 C 3.745341 3.807490 5.653683 2.938094 5.021351 16 C 1.737269 4.195220 7.175796 2.927355 4.236825 17 C 1.715935 6.290640 9.527333 4.953483 5.854222 18 C 2.542637 6.303953 8.767377 4.042034 5.266843 19 C 8.187103 11.508036 12.167962 7.909055 9.045432 20 C 3.981206 7.579399 9.442993 4.702162 5.955621 21 C 4.702655 8.660629 10.779955 6.014857 6.926565 22 C 6.077075 9.883164 11.561193 6.894402 7.827714 23 C 6.762003 10.152052 11.140788 6.697967 7.882030 24 C 6.290519 9.251542 9.851677 5.549007 7.041911 25 C 4.973161 7.936316 8.932665 4.418851 6.031297 26 C 5.250956 2.377753 3.626516 2.353829 2.971200 27 C 6.422948 3.628301 2.350528 2.641936 3.577593 28 C 7.600970 4.084809 1.343788 4.028589 4.582856 29 C 7.841917 3.621063 2.353818 4.940724 5.064344 30 C 6.917148 2.347579 3.612445 4.792433 4.653302 31 C 5.584534 1.357130 4.071725 3.680850 3.646242 32 H 7.950030 6.917078 6.590198 4.692641 3.120632 33 H 6.755099 3.411748 4.766452 4.193424 2.135012 34 H 4.103583 4.773859 5.744247 0.976776 3.184115 35 H 2.854104 2.261189 6.240961 3.359508 4.114245 36 H 2.453039 7.201807 10.606800 6.015209 6.773018 37 H 4.428905 8.665767 11.306522 6.516440 7.169654 38 H 6.780368 10.743930 12.600886 7.913700 8.667914 39 H 7.116240 9.698039 9.693755 5.743781 7.382655 40 H 4.909278 7.322492 7.941122 3.581887 5.557742 41 H 6.564037 4.515820 2.594784 2.241730 3.684065 42 H 8.880977 4.509914 2.595691 5.985039 6.027205 43 H 7.355699 2.558906 4.512865 5.762482 5.393349 44 H 4.124484 2.311242 6.104764 3.362981 2.074409 45 H 3.460580 3.835977 6.737298 2.730097 2.041768 46 H 4.225121 4.648970 5.544245 2.590450 5.127827 47 H 3.521539 4.385084 6.631423 3.926340 5.936538 48 H 4.645029 3.482838 4.929887 3.325335 5.218741 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383807 6.348818 0.000000 9 N 9.029071 11.077010 7.618973 0.000000 10 C 1.321310 1.358097 5.657639 9.762079 0.000000 11 C 2.204519 1.319944 5.597105 11.187965 2.084516 12 C 2.424593 3.593499 3.340503 9.959577 3.461156 13 C 3.273222 4.333057 2.940466 9.943083 4.231073 14 C 4.589385 5.835222 2.469042 10.024015 5.680772 15 C 5.696763 6.822401 3.159803 10.332143 6.695199 16 C 4.677198 6.377213 1.303263 8.881318 5.934399 17 C 5.943382 7.970646 2.304699 7.761209 7.263694 18 C 5.150913 7.275412 1.375945 6.857772 6.449171 19 C 8.095782 10.207888 6.473313 1.162879 8.917714 20 C 5.511312 7.742266 2.454619 5.390909 6.720167 21 C 6.393240 8.655111 3.724016 4.831616 7.565447 22 C 7.106684 9.356612 4.867431 3.508648 8.162094 23 C 7.044785 9.230711 5.076138 2.592529 7.992419 24 C 6.250219 8.375575 4.238423 3.511323 7.190623 25 C 5.433310 7.592205 2.857607 4.834383 6.514150 26 C 3.988641 4.244575 4.400542 11.270057 4.569798 27 C 4.324952 4.252575 5.167486 11.428361 4.621469 28 C 5.398140 4.793349 6.522823 12.739971 5.448425 29 C 6.099680 5.293836 7.193016 13.832571 6.152261 30 C 5.866560 5.283112 6.667065 13.710858 6.112856 31 C 4.880964 4.781072 5.333734 12.494645 5.373834 32 H 2.099694 2.149602 6.274276 9.437105 1.081367 33 H 3.231973 2.148492 6.090116 12.139922 3.144864 34 H 3.182515 4.908099 1.902349 8.094358 4.277821 35 H 5.081583 6.101704 3.318344 10.928126 6.122461 36 H 6.804439 8.862819 3.348067 7.720368 8.114252 37 H 6.752574 8.984389 4.064768 5.637615 7.959270 38 H 7.925810 10.163863 5.828668 3.486415 8.952615 39 H 6.529142 8.519953 4.881246 3.491907 7.336485 40 H 5.057354 7.087952 2.508652 5.651563 6.104449 41 H 4.100120 4.290291 4.914602 10.616404 4.393605 42 H 7.039251 6.003047 8.269764 14.831892 6.964429 43 H 6.670864 5.986910 7.427303 14.625820 6.902132 44 H 3.257205 3.977301 4.061080 10.898560 4.124785 45 H 2.509432 4.196489 2.737831 9.140754 3.748455 46 H 5.573921 6.819366 2.963686 9.587290 6.547153 47 H 6.605471 7.829786 3.475025 10.541233 7.670727 48 H 6.033846 6.809997 4.161063 11.277633 6.882416 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313951 1.554477 0.000000 14 C 4.744099 2.547243 1.563284 0.000000 15 C 5.805030 3.914519 2.552396 1.532928 0.000000 16 C 5.406634 2.952258 2.506222 1.501652 2.481447 17 C 7.152574 4.730157 4.783379 3.914721 4.694300 18 C 6.595215 4.327884 4.230246 3.663204 4.348722 19 C 10.230325 8.882763 8.860126 8.893531 9.232962 20 C 7.284057 5.294499 5.230216 4.917838 5.467517 21 C 8.259707 6.318188 6.466220 6.131149 6.767434 22 C 9.124380 7.394785 7.527897 7.325643 7.875346 23 C 9.120604 7.595169 7.562611 7.517965 7.907183 24 C 8.244756 6.768522 6.539467 6.571778 6.834381 25 C 7.283687 5.577560 5.289787 5.211592 5.526855 26 C 3.187783 2.501881 1.520215 2.534913 3.003670 27 C 3.530557 3.554586 2.528351 3.632796 3.691467 28 C 4.168904 4.687580 3.803897 4.786314 4.704177 29 C 4.503650 5.044316 4.345677 5.136568 5.145629 30 C 4.233934 4.364588 3.844057 4.426536 4.674101 31 C 3.585350 3.091976 2.557173 3.118692 3.630326 32 H 3.128483 4.447562 5.156849 6.582594 7.538693 33 H 1.080761 2.852962 3.508402 4.808387 5.814941 34 H 4.295595 2.645908 1.921543 2.493252 3.074590 35 H 4.885647 2.750796 2.170792 1.093455 2.159325 36 H 8.073346 5.684222 5.842371 4.953421 5.699918 37 H 8.504925 6.461476 6.755478 6.299474 7.055878 38 H 9.958018 8.250104 8.488254 8.260481 8.862088 39 H 8.496001 7.238724 6.887859 7.048133 7.168483 40 H 6.745923 5.109809 4.582081 4.582227 4.738112 41 H 3.809764 3.794616 2.720036 3.876127 3.841093 42 H 5.328236 6.089081 5.429933 6.190918 6.118173 43 H 4.911571 5.047594 4.693957 5.099721 5.387772 44 H 2.743725 1.090947 2.192590 2.822935 4.235048 45 H 3.313023 1.091353 2.182444 2.746394 4.181839 46 H 5.960957 4.205223 2.766984 2.164610 1.092196 47 H 6.773833 4.715213 3.508133 2.174146 1.093167 48 H 5.768580 4.234727 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612045 5.694903 0.000000 20 C 3.590171 2.535976 1.466988 4.228035 0.000000 21 C 4.717322 3.033516 2.501027 3.717702 1.402621 22 C 5.972023 4.411235 3.772080 2.451634 2.423869 23 C 6.315177 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942129 3.759571 2.452700 2.423958 25 C 4.146937 3.759792 2.481440 3.719218 1.402341 26 C 3.850660 6.217951 5.720223 10.217203 6.712439 27 C 4.871201 7.219547 6.525795 10.442680 7.322251 28 C 6.131966 8.520191 7.885139 11.776860 8.707323 29 C 6.577223 8.976023 8.528786 12.829393 9.503760 30 C 5.863391 8.196855 7.934522 12.654992 9.048682 31 C 4.511668 6.824614 6.573913 11.416457 7.715000 32 H 6.717550 7.858966 6.955244 8.688536 7.011024 33 H 5.681829 7.573863 7.147673 11.152979 7.986322 34 H 2.438421 4.158145 3.134368 7.031789 3.726186 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611138 2.940845 37 H 4.824676 2.748180 2.727460 4.585513 2.162159 38 H 6.863882 5.080323 4.649582 2.670627 3.409378 39 H 6.174064 5.882001 4.631239 2.673055 3.409293 40 H 3.762713 4.024655 2.679261 4.596060 2.151553 41 H 4.892629 7.118911 6.249191 9.674094 6.856981 42 H 7.645508 10.047785 9.609154 13.845686 10.576906 43 H 6.507026 8.756777 8.636386 13.551734 9.826341 44 H 3.372597 5.092177 4.961940 9.806322 6.069310 45 H 2.548817 3.861791 3.477728 8.049279 4.410260 46 H 2.756492 4.803650 4.175086 8.525124 5.056951 47 H 2.704896 4.535584 4.423418 9.433456 5.598574 48 H 3.435119 5.728401 5.400113 10.195729 6.506964 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973716 9.007542 8.961579 7.862372 6.660557 27 C 8.639131 9.535588 9.288872 8.078749 7.007694 28 C 10.025495 10.920463 10.649299 9.419002 8.374430 29 C 10.786259 11.782321 11.638441 10.462434 9.334674 30 C 10.268265 11.367147 11.386864 10.303465 9.083360 31 C 8.911378 10.036434 10.117917 9.085112 7.830567 32 H 7.761399 8.185139 7.909274 7.165180 6.686158 33 H 8.994881 9.944503 9.993462 9.095096 8.052674 34 H 5.046312 5.933756 5.780067 4.672029 3.486326 35 H 6.797128 8.063771 8.385360 7.525354 6.151710 36 H 2.940126 4.261125 5.278182 5.287464 4.288020 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146168 1.084716 41 H 8.190148 8.970357 8.591797 7.330645 6.363151 42 H 11.865147 12.848923 12.675957 11.480414 10.375949 43 H 10.999972 12.151716 12.254726 11.216856 9.963313 44 H 7.014834 8.169441 8.490479 7.730031 6.501688 45 H 5.329025 6.429455 6.741461 6.042618 4.859319 46 H 6.421430 7.399887 7.262378 6.094708 4.867637 47 H 6.813357 7.961423 8.092915 7.109050 5.797981 48 H 7.821818 8.914316 8.894380 7.769386 6.492921 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541929 5.454299 6.250333 7.045533 7.114171 33 H 3.003863 3.439693 3.809142 3.825688 3.427345 34 H 3.193490 3.610494 4.997589 5.877849 5.633201 35 H 2.759083 4.045831 5.007389 5.058867 4.098642 36 H 7.272078 8.294959 9.591128 10.017104 9.193428 37 H 8.274164 9.081174 10.453932 11.100055 10.457231 38 H 9.982900 10.554108 11.939675 12.772532 12.313097 39 H 8.090882 8.121504 9.406841 10.543294 10.526770 40 H 5.850888 6.085933 7.431122 8.438510 8.276089 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407154 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726529 3.959723 4.887281 4.937912 4.012276 45 H 3.452594 4.467018 5.684715 6.104645 5.407503 46 H 3.330279 3.687994 4.792464 5.498564 5.264549 47 H 4.011964 4.752238 5.686138 6.010541 5.442428 48 H 2.666319 3.208604 3.972330 4.292071 3.896372 31 32 33 34 35 31 C 0.000000 32 H 6.413221 0.000000 33 H 2.985639 4.160224 0.000000 34 H 4.430153 4.904153 4.871768 0.000000 35 H 2.818474 7.099682 4.746427 3.496034 0.000000 36 H 7.823064 8.658685 8.503197 5.196761 5.216680 37 H 9.077263 8.223392 9.177916 5.574809 6.812902 38 H 10.968044 8.931088 10.784761 6.955774 8.937267 39 H 9.386361 7.220436 9.367248 4.969293 8.062794 40 H 7.080899 6.347624 7.469320 2.716927 5.603334 41 H 3.370826 5.078901 4.003743 3.170888 4.529640 42 H 3.392104 7.810211 4.588065 6.932726 6.068785 43 H 2.137154 7.923266 3.976937 6.554193 4.568835 44 H 2.783444 5.160958 2.709674 3.634153 2.581677 45 H 4.090471 4.596334 3.803751 2.544770 3.047865 46 H 4.263417 7.280265 6.127757 2.638602 3.063296 47 H 4.439473 8.510895 6.752212 3.891695 2.521596 48 H 3.086874 7.768241 5.615352 3.736397 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326245 0.000000 38 H 4.728690 2.465037 0.000000 39 H 6.301518 4.961917 4.303815 0.000000 40 H 4.753771 4.299855 4.961626 2.480204 0.000000 41 H 8.194100 8.743708 10.009859 7.271403 5.399490 42 H 11.085380 12.184614 13.843444 11.519454 9.460386 43 H 9.704461 11.105262 13.066679 11.492363 9.196629 44 H 5.979358 7.016386 8.971318 8.255877 6.075090 45 H 4.761628 5.419008 7.242099 6.629226 4.570229 46 H 5.819867 6.867585 8.431890 6.314244 3.971999 47 H 5.435427 7.015248 8.902933 7.514366 5.115273 48 H 6.733474 8.114481 9.912035 8.024175 5.638484 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446833 5.933761 4.492461 0.000000 45 H 4.541889 7.159915 6.058749 1.774487 0.000000 46 H 3.526081 6.463852 6.099975 4.760915 4.392314 47 H 4.919926 6.935397 6.024054 4.927447 4.838892 48 H 3.562829 5.198340 4.597862 4.426218 4.740097 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334363 0.0738685 0.0661310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3697052726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3153283450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= 0.000002 -0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2790 2670. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000248 -0.000003162 -0.000002173 2 9 -0.000000501 -0.000001445 -0.000001060 3 9 0.000002475 0.000003105 0.000001564 4 8 0.000000718 0.000001057 0.000000228 5 7 -0.000002242 0.000000988 0.000001214 6 7 -0.000002312 0.000001175 0.000001424 7 7 -0.000003027 0.000002547 0.000002537 8 7 0.000000391 -0.000001020 -0.000000726 9 7 -0.000000231 0.000001642 0.000001256 10 6 -0.000002804 0.000002467 0.000002422 11 6 -0.000002258 0.000000997 0.000001240 12 6 -0.000001487 -0.000000274 0.000000215 13 6 0.000000285 -0.000000084 -0.000000094 14 6 0.000000864 -0.000001329 -0.000001096 15 6 0.000002523 -0.000001083 -0.000001393 16 6 0.000000280 -0.000001834 -0.000001309 17 6 -0.000000491 -0.000002921 -0.000001855 18 6 -0.000000132 -0.000001550 -0.000001091 19 6 -0.000000327 0.000001115 0.000000771 20 6 -0.000000190 -0.000000888 -0.000000602 21 6 -0.000000999 -0.000001395 -0.000000730 22 6 -0.000001043 -0.000000736 -0.000000274 23 6 -0.000000182 0.000000410 0.000000395 24 6 0.000000606 0.000000919 0.000000491 25 6 0.000000629 0.000000252 0.000000013 26 6 0.000000834 0.000000323 0.000000142 27 6 0.000001403 0.000001525 0.000000747 28 6 0.000001814 0.000001952 0.000000859 29 6 0.000001455 0.000001215 0.000000532 30 6 0.000000727 0.000000045 -0.000000164 31 6 0.000000447 -0.000000338 -0.000000480 32 1 -0.000003160 0.000003147 0.000003027 33 1 -0.000002216 0.000000894 0.000001251 34 1 0.000000529 0.000000487 0.000000251 35 1 0.000000478 -0.000002058 -0.000001486 36 1 -0.000000925 -0.000003524 -0.000002250 37 1 -0.000001653 -0.000002290 -0.000001202 38 1 -0.000001688 -0.000001119 -0.000000381 39 1 0.000001237 0.000001821 0.000000968 40 1 0.000001284 0.000000637 0.000000122 41 1 0.000001706 0.000002109 0.000001094 42 1 0.000001778 0.000001573 0.000000680 43 1 0.000000452 -0.000000572 -0.000000505 44 1 -0.000001854 -0.000001069 -0.000000184 45 1 -0.000001803 -0.000000703 -0.000000038 46 1 0.000002954 -0.000000314 -0.000000966 47 1 0.000002991 -0.000001892 -0.000002083 48 1 0.000002915 -0.000000803 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000061 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= -7.73D-12 DEPred=-7.39D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-5.47349038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 -0.00000 -0.00000 3.28296 R2 3.24265 0.00000 0.00000 0.00000 0.00000 3.24265 R3 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R4 2.53939 -0.00000 0.00000 -0.00000 -0.00000 2.53939 R5 2.65079 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R6 1.84584 0.00000 0.00000 0.00000 0.00000 1.84584 R7 2.54904 0.00000 0.00000 -0.00000 -0.00000 2.54904 R8 2.54419 -0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 -0.00000 0.00000 -0.00000 -0.00000 2.72183 R10 2.49691 0.00000 0.00000 0.00000 0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 -0.00000 0.00000 -0.00000 -0.00000 2.49433 R13 2.46281 0.00000 0.00000 0.00000 0.00000 2.46281 R14 2.60016 -0.00000 0.00000 -0.00000 -0.00000 2.60016 R15 2.19752 0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 0.00000 0.00000 2.04349 R17 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R20 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R21 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 R22 2.87279 0.00000 0.00000 0.00000 0.00000 2.87279 R23 2.89681 0.00000 0.00000 -0.00000 -0.00000 2.89681 R24 2.83771 0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59166 -0.00000 0.00000 -0.00000 -0.00000 2.59166 R30 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R31 2.77221 -0.00000 0.00000 -0.00000 -0.00000 2.77221 R32 2.70165 -0.00000 0.00000 -0.00000 -0.00000 2.70165 R33 2.65057 -0.00000 0.00000 -0.00000 -0.00000 2.65057 R34 2.65004 -0.00000 0.00000 0.00000 0.00000 2.65004 R35 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R36 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 -0.00000 0.00000 -0.00000 -0.00000 2.05072 R39 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R40 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R41 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R42 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R43 2.63538 -0.00000 0.00000 0.00000 0.00000 2.63538 R44 2.63897 0.00000 0.00000 0.00000 0.00000 2.63897 R45 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62309 -0.00000 0.00000 -0.00000 -0.00000 2.62309 R48 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61976 -0.00000 0.00000 -0.00000 -0.00000 2.61976 R51 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 A1 1.56355 0.00000 0.00000 0.00000 0.00000 1.56355 A2 1.85583 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03018 D103 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D104 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 -0.00000 0.00000 0.00000 0.00000 -0.03131 D106 3.09894 -0.00000 0.00000 0.00000 0.00000 3.09894 D107 -3.13154 -0.00000 0.00000 -0.00000 -0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D110 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 0.00000 0.00000 -3.12992 D113 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D114 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D115 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D116 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D117 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D118 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D119 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00960 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 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 0.000017 0.000004 NO Predicted change in Energy=-9.534742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974801 6.693976 2 9 0 -2.038127 10.787586 2.824714 3 9 0 2.440946 9.512464 0.035170 4 8 0 1.047968 8.396771 4.481101 5 7 0 1.087945 11.138990 5.108305 6 7 0 2.083367 10.848640 5.971063 7 7 0 2.747600 12.428238 4.491593 8 7 0 -0.526357 7.362084 6.472250 9 7 0 3.815190 4.285606 11.925229 10 6 0 3.051658 11.648981 5.561517 11 6 0 1.503435 12.072355 4.231492 12 6 0 -0.148076 10.400036 5.135560 13 6 0 -0.088706 9.166192 4.191896 14 6 0 -1.387572 8.313193 4.362780 15 6 0 -1.368399 7.090118 3.438882 16 6 0 -1.515884 7.867164 5.790909 17 6 0 -2.201037 7.295016 8.054207 18 6 0 -0.886084 7.039122 7.760472 19 6 0 3.019297 4.756715 11.220319 20 6 0 0.115068 6.461038 8.663561 21 6 0 -0.087279 6.431117 10.051187 22 6 0 0.859980 5.870679 10.893296 23 6 0 2.038727 5.334184 10.354921 24 6 0 2.256666 5.367990 8.970769 25 6 0 1.300295 5.927595 8.137032 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189590 9.340264 2.017450 28 6 0 1.330598 9.824672 0.724676 29 6 0 0.366473 10.621249 0.122432 30 6 0 -0.777354 10.936646 0.850034 31 6 0 -0.915588 10.450052 2.140770 32 1 0 4.011462 11.675345 6.058945 33 1 0 0.873572 12.455474 3.441215 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246652 8.942983 4.115821 36 1 0 -2.738715 7.101030 8.971625 37 1 0 -0.983916 6.867226 10.480750 38 1 0 0.701022 5.852556 11.966630 39 1 0 3.171255 4.953710 8.558867 40 1 0 1.460919 5.950241 7.064514 41 1 0 1.965241 8.729727 2.462912 42 1 0 0.512654 10.983700 -0.889364 43 1 0 -1.563612 11.555344 0.430267 44 1 0 -0.969564 11.061132 4.855782 45 1 0 -0.295164 10.072931 6.166296 46 1 0 -0.483388 6.483233 3.642202 47 1 0 -2.259510 6.476102 3.593539 48 1 0 -1.340542 7.402891 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240706 4.790768 0.000000 5 N 5.404231 3.887235 5.496626 2.813316 0.000000 6 N 5.880676 5.185551 6.094920 3.050197 1.348895 7 N 7.594305 5.326669 5.334368 4.375109 2.190194 8 N 2.554237 5.227239 7.407093 2.741122 4.327971 9 N 9.347171 12.623646 13.060708 8.942832 10.043764 10 C 7.166395 5.842773 5.956357 3.969753 2.078860 11 C 6.565015 4.021481 5.004108 3.712098 1.346330 12 C 4.052352 3.010397 5.788333 2.423202 1.440328 13 C 4.016547 2.880684 4.878260 1.402738 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745351 3.807494 5.653683 2.938094 5.021351 16 C 1.737269 4.195225 7.175796 2.927356 4.236829 17 C 1.715935 6.290642 9.527331 4.953482 5.854218 18 C 2.542637 6.303958 8.767374 4.042035 5.266849 19 C 8.187102 11.508046 12.167958 7.909059 9.045456 20 C 3.981205 7.579406 9.442989 4.702163 5.955633 21 C 4.702655 8.660632 10.779946 6.014852 6.926565 22 C 6.077075 9.883168 11.561183 6.894399 7.827719 23 C 6.762002 10.152061 11.140784 6.697970 7.882051 24 C 6.290517 9.251554 9.851678 5.549017 7.041944 25 C 4.973160 7.936328 8.932668 4.418862 6.031328 26 C 5.250953 2.377754 3.626516 2.353827 2.971195 27 C 6.422946 3.628302 2.350528 2.641933 3.577587 28 C 7.600968 4.084810 1.343788 4.028586 4.582850 29 C 7.841916 3.621063 2.353818 4.940722 5.064337 30 C 6.917147 2.347579 3.612445 4.792432 4.653295 31 C 5.584532 1.357130 4.071725 3.680850 3.646237 32 H 7.950029 6.917072 6.590178 4.692647 3.120632 33 H 6.755079 3.411731 4.766457 4.193428 2.135012 34 H 4.103580 4.773863 5.744242 0.976776 3.184124 35 H 2.854103 2.261195 6.240962 3.359508 4.114245 36 H 2.453040 7.201808 10.606797 6.015208 6.773012 37 H 4.428905 8.665764 11.306508 6.516430 7.169640 38 H 6.780368 10.743932 12.600873 7.913694 8.667913 39 H 7.116239 9.698055 9.693761 5.743797 7.382699 40 H 4.909276 7.322508 7.941131 3.581907 5.557785 41 H 6.564033 4.515821 2.594784 2.241726 3.684060 42 H 8.880976 4.509914 2.595691 5.985036 6.027198 43 H 7.355699 2.558905 4.512865 5.762481 5.393343 44 H 4.124460 2.311253 6.104773 3.362980 2.074409 45 H 3.460571 3.835990 6.737295 2.730091 2.041768 46 H 4.225130 4.648973 5.544245 2.590450 5.127828 47 H 3.521554 4.385088 6.631423 3.926340 5.936539 48 H 4.645037 3.482841 4.929887 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383825 6.348836 0.000000 9 N 9.029105 11.077055 7.618972 0.000000 10 C 1.321310 1.358097 5.657660 9.762126 0.000000 11 C 2.204519 1.319944 5.597116 11.187997 2.084516 12 C 2.424593 3.593499 3.340508 9.959586 3.461156 13 C 3.273220 4.333059 2.940469 9.943087 4.231075 14 C 4.589388 5.835224 2.469041 10.024013 5.680776 15 C 5.696764 6.822403 3.159798 10.332134 6.695201 16 C 4.677207 6.377218 1.303263 8.881317 5.934408 17 C 5.943387 7.970645 2.304699 7.761208 7.263699 18 C 5.150927 7.275424 1.375945 6.857771 6.449187 19 C 8.095815 10.207930 6.473312 1.162879 8.917759 20 C 5.511334 7.742287 2.454619 5.390908 6.720193 21 C 6.393249 8.655119 3.724014 4.831616 7.565459 22 C 7.106698 9.356628 4.867430 3.508648 8.162114 23 C 7.044816 9.230748 5.076137 2.592529 7.992460 24 C 6.250264 8.375628 4.238423 3.511323 7.190679 25 C 5.433352 7.592251 2.857607 4.834383 6.514201 26 C 3.988633 4.244569 4.400544 11.270060 4.569791 27 C 4.324938 4.252571 5.167486 11.428361 4.621459 28 C 5.398124 4.793340 6.522823 12.739970 5.448410 29 C 6.099665 5.293822 7.193017 13.832572 6.152243 30 C 5.866549 5.283096 6.667068 13.710862 6.112841 31 C 4.880957 4.781060 5.333738 12.494650 5.373823 32 H 2.099694 2.149602 6.274300 9.437163 1.081367 33 H 3.231972 2.148492 6.090122 12.139949 3.144864 34 H 3.182526 4.908115 1.902352 8.094362 4.277837 35 H 5.081586 6.101702 3.318345 10.928127 6.122463 36 H 6.804442 8.862815 3.348067 7.720366 8.114254 37 H 6.752568 8.984379 4.064766 5.637615 7.959265 38 H 7.925817 10.163870 5.828666 3.486415 8.952626 39 H 6.529199 8.520021 4.881247 3.491906 7.336557 40 H 5.057409 7.088012 2.508653 5.651563 6.104514 41 H 4.100106 4.290294 4.914600 10.616401 4.393598 42 H 7.039235 6.003031 8.269765 14.831892 6.964410 43 H 6.670854 5.986891 7.427307 14.625825 6.902116 44 H 3.257206 3.977300 4.061078 10.898564 4.124785 45 H 2.509432 4.196488 2.737837 9.140758 3.748454 46 H 5.573922 6.819372 2.963679 9.587277 6.547158 47 H 6.605474 7.829788 3.475019 10.541220 7.670732 48 H 6.033843 6.809995 4.161058 11.277623 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952257 2.506223 1.501652 2.481448 17 C 7.152568 4.730148 4.783376 3.914721 4.694304 18 C 6.595221 4.327882 4.230245 3.663204 4.348721 19 C 10.230354 8.882771 8.860130 8.893530 9.232953 20 C 7.284070 5.294501 5.230217 4.917837 5.467512 21 C 8.259709 6.318181 6.466215 6.131146 6.767432 22 C 9.124388 7.394781 7.527894 7.325641 7.875342 23 C 9.120629 7.595176 7.562614 7.517963 7.907175 24 C 8.244794 6.768538 6.539476 6.571778 6.834369 25 C 7.283721 5.577576 5.289796 5.211592 5.526845 26 C 3.187777 2.501882 1.520215 2.534914 3.003671 27 C 3.530553 3.554585 2.528350 3.632796 3.691468 28 C 4.168897 4.687581 3.803897 4.786315 4.704177 29 C 4.503639 5.044318 4.345678 5.136569 5.145630 30 C 4.233921 4.364592 3.844058 4.426539 4.674103 31 C 3.585339 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156850 6.582599 7.538697 33 H 1.080761 2.852962 3.508401 4.808382 5.814936 34 H 4.295606 2.645910 1.921543 2.493251 3.074585 35 H 4.885643 2.750798 2.170793 1.093454 2.159325 36 H 8.073337 5.684211 5.842367 4.953422 5.699924 37 H 8.504911 6.461458 6.755467 6.299470 7.055879 38 H 9.958019 8.250095 8.488248 8.260478 8.862086 39 H 8.496052 7.238747 6.887873 7.048133 7.168469 40 H 6.745969 5.109834 4.582097 4.582227 4.738097 41 H 3.809765 3.794613 2.720034 3.876126 3.841092 42 H 5.328225 6.089083 5.429933 6.190919 6.118174 43 H 4.911556 5.047599 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182444 2.746399 4.181842 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715214 3.508134 2.174146 1.093167 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720223 10.217206 6.712439 27 C 4.871201 7.219544 6.525793 10.442679 7.322249 28 C 6.131966 8.520189 7.885137 11.776859 8.707321 29 C 6.577224 8.976023 8.528786 12.829393 9.503760 30 C 5.863393 8.196855 7.934523 12.654995 9.048684 31 C 4.511671 6.824614 6.573915 11.416462 7.715003 32 H 6.717562 7.858975 6.955265 8.688591 7.011056 33 H 5.681826 7.573852 7.147673 11.153003 7.986331 34 H 2.438422 4.158144 3.134368 7.031792 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748181 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249187 9.674091 6.856977 42 H 7.645509 10.047784 9.609153 13.845686 10.576905 43 H 6.507029 8.756778 8.636389 13.551739 9.826345 44 H 3.372589 5.092158 4.961931 9.806325 6.069306 45 H 2.548820 3.861783 3.477726 8.049283 4.410260 46 H 2.756493 4.803654 4.175084 8.525111 5.056945 47 H 2.704897 4.535592 4.423417 9.433444 5.598568 48 H 3.435119 5.728405 5.400111 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973711 9.007538 8.961581 7.862380 6.660565 27 C 8.639124 9.535581 9.288871 8.078753 7.007700 28 C 10.025487 10.920457 10.649297 9.419005 8.374434 29 C 10.786254 11.782317 11.638441 10.462439 9.334679 30 C 10.268262 11.367145 11.386868 10.303472 9.083367 31 C 8.911376 10.036434 10.117922 9.085121 7.830575 32 H 7.761417 8.185165 7.909324 7.165247 6.686218 33 H 8.994878 9.944507 9.993482 9.095128 8.052701 34 H 5.046308 5.933753 5.780070 4.672038 3.486336 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190138 8.970347 8.591793 7.330649 6.363155 42 H 11.865142 12.848919 12.675956 11.480418 10.375954 43 H 10.999971 12.151716 12.254731 11.216865 9.963321 44 H 7.014820 8.169432 8.490481 7.730042 6.501698 45 H 5.329015 6.429449 6.741464 6.042630 4.859332 46 H 6.421426 7.399881 7.262367 6.094694 4.867624 47 H 6.813357 7.961420 8.092904 7.109034 5.797966 48 H 7.821816 8.914311 8.894372 7.769375 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541921 5.454287 6.250316 7.045513 7.114154 33 H 3.003858 3.439696 3.809143 3.825683 3.427333 34 H 3.193489 3.610490 4.997585 5.877847 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098645 36 H 7.272076 8.294956 9.591126 10.017103 9.193428 37 H 8.274154 9.081162 10.453920 11.100045 10.457224 38 H 9.982893 10.554098 11.939665 12.772525 12.313093 39 H 8.090895 8.121514 9.406850 10.543303 10.526782 40 H 5.850902 6.085945 7.431133 8.438520 8.276101 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726536 3.959730 4.887291 4.937924 4.012288 45 H 3.452595 4.467015 5.684713 6.104647 5.407509 46 H 3.330281 3.687994 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666320 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413210 0.000000 33 H 2.985627 4.160225 0.000000 34 H 4.430154 4.904171 4.871776 0.000000 35 H 2.818477 7.099685 4.746418 3.496033 0.000000 36 H 7.823063 8.658692 8.503183 5.196760 5.216680 37 H 9.077256 8.223392 9.177899 5.574800 6.812899 38 H 10.968041 8.931104 10.784758 6.955769 8.937266 39 H 9.386374 7.220521 9.367292 4.969306 8.062796 40 H 7.080912 6.347696 7.469358 2.716947 5.603336 41 H 3.370826 5.078892 4.003749 3.170883 4.529639 42 H 3.392104 7.810188 4.588060 6.932723 6.068787 43 H 2.137154 7.923249 3.976922 6.554193 4.568838 44 H 2.783455 5.160957 2.709675 3.634153 2.581677 45 H 4.090477 4.596334 3.803751 2.544768 3.047875 46 H 4.263419 7.280272 6.127756 2.638595 3.063296 47 H 4.439475 8.510902 6.752206 3.891690 2.521595 48 H 3.086876 7.768241 5.615346 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326250 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743693 10.009846 7.271412 5.399502 42 H 11.085380 12.184604 13.843436 11.519462 9.460396 43 H 9.704462 11.105256 13.066676 11.492375 9.196640 44 H 5.979337 7.016361 8.971303 8.255896 6.075108 45 H 4.761618 5.418989 7.242087 6.629244 4.570251 46 H 5.819873 6.867585 8.431885 6.314226 3.971980 47 H 5.435438 7.015254 8.902933 7.514344 5.115250 48 H 6.733479 8.114480 9.912031 8.024162 5.638472 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933773 4.492474 0.000000 45 H 4.541881 7.159917 6.058757 1.774487 0.000000 46 H 3.526080 6.463853 6.099977 4.760914 4.392313 47 H 4.919925 6.935399 6.024057 4.927445 4.838896 48 H 3.562828 5.198341 4.597864 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.3694081003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.3150311601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2700.chk" B after Tr= -0.000003 0.000006 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2075. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2389 71. Error on total polarization charges = 0.00599 SCF Done: E(RAPFD) = -1794.25352309 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 -0.000000373 -0.000003326 -0.000002224 2 9 -0.000000267 -0.000001583 -0.000000855 3 9 0.000002556 0.000003072 0.000001511 4 8 0.000000728 0.000000608 0.000000655 5 7 -0.000001899 0.000000499 0.000000833 6 7 -0.000002483 0.000001753 0.000001883 7 7 -0.000002717 0.000002179 0.000002132 8 7 0.000000368 -0.000000939 -0.000000874 9 7 -0.000000295 0.000001656 0.000001207 10 6 -0.000002901 0.000002268 0.000002407 11 6 -0.000002603 0.000001711 0.000001847 12 6 -0.000001470 -0.000000488 0.000000021 13 6 0.000000111 -0.000000100 -0.000000163 14 6 0.000000909 -0.000001213 -0.000001157 15 6 0.000002567 -0.000001061 -0.000001383 16 6 0.000000588 -0.000001651 -0.000001271 17 6 -0.000000503 -0.000002761 -0.000001886 18 6 -0.000000124 -0.000001664 -0.000001081 19 6 -0.000000094 0.000001035 0.000000966 20 6 -0.000000157 -0.000000922 -0.000000653 21 6 -0.000001031 -0.000001407 -0.000000752 22 6 -0.000001090 -0.000000732 -0.000000214 23 6 -0.000000274 0.000000447 0.000000284 24 6 0.000000631 0.000000937 0.000000409 25 6 0.000000630 0.000000283 0.000000033 26 6 0.000000538 0.000000376 0.000000029 27 6 0.000001444 0.000001551 0.000000684 28 6 0.000001764 0.000001960 0.000000969 29 6 0.000001501 0.000001222 0.000000448 30 6 0.000000738 0.000000049 -0.000000163 31 6 0.000000333 -0.000000432 -0.000000252 32 1 -0.000003174 0.000003133 0.000002993 33 1 -0.000002235 0.000000963 0.000001218 34 1 0.000000613 0.000000550 0.000000167 35 1 0.000000450 -0.000001936 -0.000001551 36 1 -0.000000941 -0.000003516 -0.000002235 37 1 -0.000001676 -0.000002318 -0.000001182 38 1 -0.000001691 -0.000001148 -0.000000346 39 1 0.000001257 0.000001841 0.000000980 40 1 0.000001296 0.000000649 0.000000147 41 1 0.000001674 0.000002139 0.000001024 42 1 0.000001776 0.000001590 0.000000650 43 1 0.000000438 -0.000000553 -0.000000508 44 1 -0.000001907 -0.000000976 -0.000000322 45 1 -0.000001841 -0.000000723 -0.000000086 46 1 0.000002945 -0.000000325 -0.000000972 47 1 0.000002980 -0.000001894 -0.000002075 48 1 0.000002915 -0.000000802 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000071 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= 2.14D-11 DEPred=-9.53D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00329 0.00413 0.00512 0.00860 Eigenvalues --- 0.01032 0.01165 0.01470 0.01650 0.01657 Eigenvalues --- 0.01822 0.01902 0.02043 0.02066 0.02125 Eigenvalues --- 0.02134 0.02159 0.02172 0.02183 0.02192 Eigenvalues --- 0.02196 0.02200 0.02217 0.02219 0.02223 Eigenvalues --- 0.02241 0.02242 0.02300 0.02339 0.02488 Eigenvalues --- 0.02513 0.02581 0.03005 0.03451 0.04452 Eigenvalues --- 0.04670 0.04939 0.05214 0.05465 0.05542 Eigenvalues --- 0.05657 0.05909 0.06285 0.06828 0.07195 Eigenvalues --- 0.07668 0.08282 0.08898 0.09375 0.12628 Eigenvalues --- 0.14966 0.15375 0.15905 0.15938 0.15989 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16026 Eigenvalues --- 0.16058 0.16075 0.16244 0.16879 0.18686 Eigenvalues --- 0.19304 0.19983 0.21828 0.22034 0.22156 Eigenvalues --- 0.22964 0.23023 0.23378 0.23595 0.23977 Eigenvalues --- 0.24588 0.24766 0.24940 0.24999 0.25021 Eigenvalues --- 0.25187 0.25844 0.26009 0.26136 0.27355 Eigenvalues --- 0.28998 0.29255 0.30715 0.30730 0.30991 Eigenvalues --- 0.32879 0.33207 0.34070 0.34437 0.34529 Eigenvalues --- 0.34646 0.34715 0.35022 0.35316 0.35367 Eigenvalues --- 0.35378 0.35397 0.35445 0.35485 0.35658 Eigenvalues --- 0.35926 0.36034 0.36120 0.36982 0.37031 Eigenvalues --- 0.40763 0.41436 0.41834 0.42641 0.43246 Eigenvalues --- 0.43472 0.44538 0.45429 0.46340 0.46543 Eigenvalues --- 0.46995 0.47049 0.47394 0.47736 0.47792 Eigenvalues --- 0.48210 0.48530 0.49990 0.50480 0.51314 Eigenvalues --- 0.52380 0.52995 0.54278 0.56062 0.59074 Eigenvalues --- 0.65870 0.67735 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-8.01740226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83018570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00000 0.00000 0.00000 0.00000 3.28296 R2 3.24265 -0.00000 0.00000 -0.00000 -0.00000 3.24265 R3 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R4 2.53939 0.00000 0.00000 0.00000 0.00000 2.53939 R5 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R6 1.84584 -0.00000 0.00000 -0.00000 -0.00000 1.84584 R7 2.54904 0.00000 0.00000 0.00000 0.00000 2.54904 R8 2.54419 0.00000 0.00000 -0.00000 -0.00000 2.54419 R9 2.72183 0.00000 0.00000 0.00000 0.00000 2.72183 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49691 R11 2.56643 0.00000 0.00000 0.00000 0.00000 2.56643 R12 2.49433 0.00000 0.00000 0.00000 0.00000 2.49433 R13 2.46281 -0.00000 0.00000 -0.00000 -0.00000 2.46281 R14 2.60016 0.00000 0.00000 0.00000 0.00000 2.60016 R15 2.19752 -0.00000 0.00000 0.00000 0.00000 2.19752 R16 2.04349 0.00000 0.00000 -0.00000 -0.00000 2.04349 R17 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R20 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 R21 2.95418 -0.00000 0.00000 -0.00000 -0.00000 2.95418 R22 2.87279 -0.00000 0.00000 -0.00000 -0.00000 2.87279 R23 2.89681 -0.00000 0.00000 0.00000 0.00000 2.89681 R24 2.83771 -0.00000 0.00000 0.00000 0.00000 2.83771 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R26 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 R30 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R31 2.77221 0.00000 0.00000 0.00000 0.00000 2.77221 R32 2.70165 0.00000 0.00000 0.00000 0.00000 2.70165 R33 2.65057 0.00000 0.00000 0.00000 0.00000 2.65057 R34 2.65004 0.00000 0.00000 -0.00000 -0.00000 2.65004 R35 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R36 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R37 2.65042 0.00000 0.00000 0.00000 0.00000 2.65042 R38 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R39 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R40 2.62047 0.00000 0.00000 -0.00000 -0.00000 2.62047 R41 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R42 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R43 2.63538 0.00000 0.00000 -0.00000 -0.00000 2.63538 R44 2.63897 -0.00000 0.00000 -0.00000 -0.00000 2.63897 R45 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R48 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61976 0.00000 0.00000 0.00000 0.00000 2.61976 R51 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 A1 1.56355 -0.00000 0.00000 -0.00000 -0.00000 1.56355 A2 1.85583 0.00000 0.00000 -0.00000 -0.00000 1.85583 A3 1.91563 0.00000 0.00000 0.00000 0.00000 1.91563 A4 2.10684 -0.00000 0.00000 -0.00000 -0.00000 2.10684 A5 2.25600 0.00000 0.00000 0.00000 0.00000 2.25600 A6 1.78458 -0.00000 0.00000 -0.00000 -0.00000 1.78458 A7 1.78398 -0.00000 0.00000 -0.00000 -0.00000 1.78398 A8 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A9 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 A10 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A11 2.14972 -0.00000 0.00000 -0.00000 -0.00000 2.14972 A12 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 A14 2.21161 -0.00000 0.00000 -0.00000 -0.00000 2.21161 A15 1.94224 0.00000 0.00000 0.00000 0.00000 1.94224 A16 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A17 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86221 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91834 -0.00000 0.00000 0.00000 0.00000 1.91834 A20 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.92990 -0.00000 0.00000 -0.00000 -0.00000 1.92990 A23 1.87114 0.00000 0.00000 0.00000 0.00000 1.87114 A24 1.91241 0.00000 0.00000 -0.00000 -0.00000 1.91241 A25 1.90089 -0.00000 0.00000 -0.00000 -0.00000 1.90089 A26 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A27 1.93808 -0.00000 0.00000 0.00000 0.00000 1.93808 A28 1.91455 -0.00000 0.00000 0.00000 0.00000 1.91455 A29 1.89000 0.00000 0.00000 -0.00000 -0.00000 1.89000 A30 1.91482 -0.00000 0.00000 -0.00000 -0.00000 1.91481 A31 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A32 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A33 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A34 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A35 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A36 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A37 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A38 1.89336 0.00000 0.00000 -0.00000 -0.00000 1.89336 A39 1.98141 0.00000 0.00000 -0.00000 -0.00000 1.98141 A40 2.15169 -0.00000 0.00000 -0.00000 -0.00000 2.15169 A41 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A42 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A43 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A44 2.24623 -0.00000 0.00000 0.00000 0.00000 2.24623 A45 1.99040 -0.00000 0.00000 -0.00000 -0.00000 1.99040 A46 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A47 2.20933 0.00000 0.00000 0.00000 0.00000 2.20933 A48 2.11645 0.00000 0.00000 0.00000 0.00000 2.11645 A49 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A50 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A51 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A52 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A53 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A54 2.08967 -0.00000 0.00000 0.00000 0.00000 2.08967 A55 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A56 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A57 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A58 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A59 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A60 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A61 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A62 2.10258 0.00000 0.00000 -0.00000 -0.00000 2.10258 A63 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A64 2.08111 -0.00000 0.00000 0.00000 0.00000 2.08111 A65 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13708 -0.00000 0.00000 -0.00000 -0.00000 2.13708 A68 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A69 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A70 2.08622 0.00000 0.00000 0.00000 0.00000 2.08622 A71 2.10273 -0.00000 0.00000 -0.00000 -0.00000 2.10273 A72 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A73 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A74 2.13403 0.00000 0.00000 0.00000 0.00000 2.13403 A75 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 A76 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A77 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A78 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A79 2.12059 0.00000 0.00000 0.00000 0.00000 2.12059 A80 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 A83 2.14515 0.00000 0.00000 0.00000 0.00000 2.14515 A84 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A85 3.14364 0.00000 0.00000 0.00000 0.00000 3.14364 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D3 0.00793 -0.00000 0.00000 -0.00000 -0.00000 0.00793 D4 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D5 1.24104 0.00000 0.00000 -0.00001 -0.00001 1.24103 D6 -0.87299 -0.00000 0.00000 -0.00001 -0.00001 -0.87300 D7 -2.97821 0.00000 0.00000 -0.00001 -0.00001 -2.97822 D8 0.01010 -0.00000 0.00000 -0.00001 -0.00001 0.01010 D9 3.05678 -0.00000 0.00000 -0.00001 -0.00001 3.05678 D10 -0.01234 0.00000 0.00000 0.00001 0.00001 -0.01233 D11 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D12 -3.04850 0.00000 0.00000 0.00001 0.00001 -3.04850 D13 0.09834 -0.00000 0.00000 0.00000 0.00000 0.09834 D14 -1.57562 -0.00000 0.00000 -0.00000 -0.00000 -1.57562 D15 2.56755 -0.00000 0.00000 -0.00000 -0.00000 2.56755 D16 0.51698 -0.00000 0.00000 -0.00000 -0.00000 0.51698 D17 1.45052 0.00000 0.00000 0.00000 0.00000 1.45052 D18 -0.68949 0.00000 0.00000 0.00000 0.00000 -0.68949 D19 -2.74007 0.00000 0.00000 0.00000 0.00000 -2.74006 D20 -0.00501 0.00000 0.00000 0.00000 0.00000 -0.00501 D21 3.12895 0.00000 0.00000 0.00000 0.00000 3.12896 D22 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00848 -0.00000 0.00000 -0.00001 -0.00001 0.00847 D25 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D26 -0.00800 0.00000 0.00000 -0.00000 -0.00000 -0.00800 D27 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D28 0.01449 -0.00000 0.00000 -0.00000 -0.00000 0.01449 D29 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D30 0.91531 0.00000 0.00000 -0.00001 -0.00001 0.91530 D31 3.03981 -0.00000 0.00000 -0.00001 -0.00001 3.03980 D32 -1.13016 -0.00000 0.00000 -0.00001 -0.00001 -1.13017 D33 3.04078 0.00000 0.00000 -0.00001 -0.00001 3.04077 D34 -1.11791 0.00000 0.00000 -0.00001 -0.00001 -1.11792 D35 0.99531 -0.00000 0.00000 -0.00001 -0.00001 0.99529 D36 -1.14369 0.00000 0.00000 -0.00001 -0.00001 -1.14370 D37 0.98081 -0.00000 0.00000 -0.00001 -0.00001 0.98080 D38 3.09403 -0.00000 0.00000 -0.00001 -0.00001 3.09402 D39 -1.03017 -0.00000 0.00000 -0.00000 -0.00000 -1.03017 D40 1.08930 -0.00000 0.00000 -0.00000 -0.00000 1.08930 D41 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D42 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13510 D43 -1.02861 -0.00000 0.00000 -0.00000 -0.00000 -1.02861 D44 1.03700 -0.00000 0.00000 -0.00000 -0.00000 1.03699 D45 1.03958 0.00000 0.00000 -0.00000 -0.00000 1.03958 D46 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D47 -1.05853 0.00000 0.00000 -0.00000 -0.00000 -1.05853 D48 -0.04067 -0.00000 0.00000 -0.00000 -0.00000 -0.04067 D49 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D50 2.03495 0.00000 0.00000 0.00000 0.00000 2.03495 D51 -1.06406 0.00000 0.00000 0.00000 0.00000 -1.06406 D52 -2.14582 0.00000 0.00000 -0.00000 -0.00000 -2.14582 D53 1.03835 0.00000 0.00000 0.00000 0.00000 1.03835 D54 1.00236 -0.00000 0.00000 -0.00000 -0.00000 1.00236 D55 3.10027 -0.00000 0.00000 -0.00000 -0.00000 3.10026 D56 -1.08614 -0.00000 0.00000 -0.00000 -0.00000 -1.08614 D57 -1.11696 0.00000 0.00000 -0.00000 -0.00000 -1.11696 D58 0.98095 0.00000 0.00000 -0.00000 -0.00000 0.98095 D59 3.07773 0.00000 0.00000 -0.00000 -0.00000 3.07773 D60 3.08823 -0.00000 0.00000 -0.00000 -0.00000 3.08823 D61 -1.09704 -0.00000 0.00000 -0.00000 -0.00000 -1.09704 D62 0.99974 -0.00000 0.00000 -0.00000 -0.00000 0.99974 D63 2.33739 0.00000 0.00000 0.00002 0.00002 2.33741 D64 -0.80388 0.00000 0.00000 0.00001 0.00001 -0.80387 D65 -1.81241 0.00000 0.00000 0.00002 0.00002 -1.81239 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32952 D67 0.27501 0.00000 0.00000 0.00002 0.00002 0.27503 D68 -2.86627 0.00000 0.00000 0.00001 0.00001 -2.86625 D69 -0.01418 0.00000 0.00000 0.00000 0.00000 -0.01418 D70 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D71 3.09873 0.00000 0.00000 0.00000 0.00000 3.09873 D72 -0.02981 -0.00000 0.00000 0.00000 0.00000 -0.02981 D73 2.85448 0.00000 0.00000 0.00001 0.00001 2.85449 D74 -0.28580 0.00000 0.00000 0.00001 0.00001 -0.28579 D75 -0.30080 0.00000 0.00000 0.00001 0.00001 -0.30078 D76 2.84210 0.00000 0.00000 0.00001 0.00001 2.84212 D77 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D78 -0.03249 0.00000 0.00000 0.00000 0.00000 -0.03248 D79 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D80 3.10781 0.00000 0.00000 0.00000 0.00000 3.10781 D81 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D82 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D83 0.00887 -0.00000 0.00000 -0.00000 -0.00000 0.00887 D84 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D85 0.00691 0.00000 0.00000 -0.00000 -0.00000 0.00691 D86 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D87 -3.11339 0.00000 0.00000 -0.00000 -0.00000 -3.11339 D88 0.01770 -0.00000 0.00000 -0.00000 -0.00000 0.01769 D89 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D90 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D91 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D92 -3.12919 -0.00000 0.00000 -0.00000 -0.00000 -3.12919 D93 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D95 -0.00534 -0.00000 0.00000 0.00000 0.00000 -0.00534 D96 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D97 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D98 -3.13434 -0.00000 0.00000 0.00000 0.00000 -3.13434 D99 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D100 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D101 -3.10098 0.00000 0.00000 0.00000 0.00000 -3.10098 D102 0.03018 0.00000 0.00000 0.00000 0.00000 0.03018 D103 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D104 3.13136 -0.00000 0.00000 0.00000 0.00000 3.13136 D105 -0.03131 0.00000 0.00000 -0.00000 -0.00000 -0.03131 D106 3.09894 0.00000 0.00000 -0.00000 -0.00000 3.09894 D107 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D110 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D113 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D114 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D115 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D116 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D117 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D118 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D119 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D120 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D121 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00960 -0.00000 0.00000 -0.00000 -0.00000 -0.00960 D124 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 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 0.000021 0.000004 NO Predicted change in Energy=-1.491839D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7373 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7159 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3571 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3438 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4027 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9768 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3489 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3463 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4403 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3213 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3581 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3033 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3759 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1629 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0808 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5545 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0909 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5633 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5202 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5329 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5017 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0935 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0922 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0932 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3714 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0809 -DE/DX = 0.0 ! ! R31 R(18,20) 1.467 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4297 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4026 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4023 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0857 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4025 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0852 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4016 -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) 1.3946 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3965 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3877 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3881 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3918 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3863 -DE/DX = 0.0 ! ! R51 R(30,43) 1.085 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5846 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3314 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7573 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7132 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2596 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2492 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2144 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4532 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3197 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5091 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1697 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4552 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8279 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7161 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.2821 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.2956 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.6965 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7362 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9129 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8052 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9479 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.575 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2085 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5729 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.9132 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5813 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0437 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6957 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2889 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7108 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4661 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.5866 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.9547 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.6518 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4461 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7894 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.4604 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4817 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5262 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.2825 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.1913 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3884 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8921 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6993 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0415 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3691 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5853 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2638 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7064 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0297 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7423 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1333 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1131 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7293 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5071 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7609 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9068 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0578 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0351 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7519 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7787 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4692 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7082 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.239 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0515 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2591 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4456 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2527 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9883 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5314 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4775 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.7413 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9878 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.2708 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2967 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1908 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5124 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2832 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5007 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2161 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4177 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6711 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9081 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9276 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1172 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0005 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) -179.9843 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4543 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.0512 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.1059 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.0193 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.6394 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5784 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.1404 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7064 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.5941 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.666 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.6344 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.2764 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.11 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.6206 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.1089 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -39.5047 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -156.9941 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.287 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2759 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1161 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.671 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4856 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.8294 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4584 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5254 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8302 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8591 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.443 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.1676 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.754 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.2231 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.0523 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.0261 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.529 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.1956 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.2741 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.0245 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.412 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.2375 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.6282 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.9353 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.4152 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.5635 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.0 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.6495 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.3302 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8906 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.5942 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9662 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.9464 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4932 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4307 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.6321 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2313 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.9969 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.2045 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.341 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.9427 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.856 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2806 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9239 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.0583 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.8422 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1756 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.758 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2242 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8125 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9355 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.5441 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.7078 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5503 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3747 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.2337 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.8414 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3711 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8612 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.7035 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.0643 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5654 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0131 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.508 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9135 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3961 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.794 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.3841 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 1.0138 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9162 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1133 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.5138 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.2892 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8917 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0572 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3057 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8599 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0092 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5842 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8241 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2491 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.6731 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.7295 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0111 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4137 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.7942 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.5563 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4239 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0734 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9345 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0655 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.5376 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.3314 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9486 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0278 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0799 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8409 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0179 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9877 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9018 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0681 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4205 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0593 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5501 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996082 7.974801 6.693976 2 9 0 -2.038127 10.787586 2.824714 3 9 0 2.440946 9.512464 0.035170 4 8 0 1.047968 8.396771 4.481101 5 7 0 1.087945 11.138990 5.108305 6 7 0 2.083367 10.848640 5.971063 7 7 0 2.747600 12.428238 4.491593 8 7 0 -0.526357 7.362084 6.472250 9 7 0 3.815190 4.285606 11.925229 10 6 0 3.051658 11.648981 5.561517 11 6 0 1.503435 12.072355 4.231492 12 6 0 -0.148076 10.400036 5.135560 13 6 0 -0.088706 9.166192 4.191896 14 6 0 -1.387572 8.313193 4.362780 15 6 0 -1.368399 7.090118 3.438882 16 6 0 -1.515884 7.867164 5.790909 17 6 0 -2.201037 7.295016 8.054207 18 6 0 -0.886084 7.039122 7.760472 19 6 0 3.019297 4.756715 11.220319 20 6 0 0.115068 6.461038 8.663561 21 6 0 -0.087279 6.431117 10.051187 22 6 0 0.859980 5.870679 10.893296 23 6 0 2.038727 5.334184 10.354921 24 6 0 2.256666 5.367990 8.970769 25 6 0 1.300295 5.927595 8.137032 26 6 0 0.048405 9.649377 2.757048 27 6 0 1.189590 9.340264 2.017450 28 6 0 1.330598 9.824672 0.724676 29 6 0 0.366473 10.621249 0.122432 30 6 0 -0.777354 10.936646 0.850034 31 6 0 -0.915588 10.450052 2.140770 32 1 0 4.011462 11.675345 6.058945 33 1 0 0.873572 12.455474 3.441215 34 1 0 0.878918 7.970453 5.343520 35 1 0 -2.246652 8.942983 4.115821 36 1 0 -2.738715 7.101030 8.971625 37 1 0 -0.983916 6.867226 10.480750 38 1 0 0.701022 5.852556 11.966630 39 1 0 3.171255 4.953710 8.558867 40 1 0 1.460919 5.950241 7.064514 41 1 0 1.965241 8.729727 2.462912 42 1 0 0.512654 10.983700 -0.889364 43 1 0 -1.563612 11.555344 0.430267 44 1 0 -0.969564 11.061132 4.855782 45 1 0 -0.295164 10.072931 6.166296 46 1 0 -0.483388 6.483233 3.642202 47 1 0 -2.259510 6.476102 3.593539 48 1 0 -1.340542 7.402891 2.391828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878588 0.000000 3 F 8.733005 5.428590 0.000000 4 O 4.629170 4.240706 4.790768 0.000000 5 N 5.404231 3.887235 5.496626 2.813316 0.000000 6 N 5.880676 5.185551 6.094920 3.050197 1.348895 7 N 7.594305 5.326669 5.334368 4.375109 2.190194 8 N 2.554237 5.227239 7.407093 2.741122 4.327971 9 N 9.347171 12.623646 13.060708 8.942832 10.043764 10 C 7.166395 5.842773 5.956357 3.969753 2.078860 11 C 6.565015 4.021481 5.004108 3.712098 1.346330 12 C 4.052352 3.010397 5.788333 2.423202 1.440328 13 C 4.016547 2.880684 4.878260 1.402738 2.473105 14 C 2.852418 2.985211 5.901187 2.439844 3.830029 15 C 3.745351 3.807494 5.653683 2.938094 5.021351 16 C 1.737269 4.195225 7.175796 2.927356 4.236829 17 C 1.715935 6.290642 9.527331 4.953482 5.854218 18 C 2.542637 6.303958 8.767374 4.042035 5.266849 19 C 8.187102 11.508046 12.167958 7.909059 9.045456 20 C 3.981205 7.579406 9.442989 4.702163 5.955633 21 C 4.702655 8.660632 10.779946 6.014852 6.926565 22 C 6.077075 9.883168 11.561183 6.894399 7.827719 23 C 6.762002 10.152061 11.140784 6.697970 7.882051 24 C 6.290517 9.251554 9.851678 5.549017 7.041944 25 C 4.973160 7.936328 8.932668 4.418862 6.031328 26 C 5.250953 2.377754 3.626516 2.353827 2.971195 27 C 6.422946 3.628302 2.350528 2.641933 3.577587 28 C 7.600968 4.084810 1.343788 4.028586 4.582850 29 C 7.841916 3.621063 2.353818 4.940722 5.064337 30 C 6.917147 2.347579 3.612445 4.792432 4.653295 31 C 5.584532 1.357130 4.071725 3.680850 3.646237 32 H 7.950029 6.917072 6.590178 4.692647 3.120632 33 H 6.755079 3.411731 4.766457 4.193428 2.135012 34 H 4.103580 4.773863 5.744242 0.976776 3.184124 35 H 2.854103 2.261195 6.240962 3.359508 4.114245 36 H 2.453040 7.201808 10.606797 6.015208 6.773012 37 H 4.428905 8.665764 11.306508 6.516430 7.169640 38 H 6.780368 10.743932 12.600873 7.913694 8.667913 39 H 7.116239 9.698055 9.693761 5.743797 7.382699 40 H 4.909276 7.322508 7.941131 3.581907 5.557785 41 H 6.564033 4.515821 2.594784 2.241726 3.684060 42 H 8.880976 4.509914 2.595691 5.985036 6.027198 43 H 7.355699 2.558905 4.512865 5.762481 5.393343 44 H 4.124460 2.311253 6.104773 3.362980 2.074409 45 H 3.460571 3.835990 6.737295 2.730091 2.041768 46 H 4.225130 4.648973 5.544245 2.590450 5.127828 47 H 3.521554 4.385088 6.631423 3.926340 5.936539 48 H 4.645037 3.482841 4.929887 3.325333 5.218739 6 7 8 9 10 6 N 0.000000 7 N 2.263882 0.000000 8 N 4.383825 6.348836 0.000000 9 N 9.029105 11.077055 7.618972 0.000000 10 C 1.321310 1.358097 5.657660 9.762126 0.000000 11 C 2.204519 1.319944 5.597116 11.187997 2.084516 12 C 2.424593 3.593499 3.340508 9.959586 3.461156 13 C 3.273220 4.333059 2.940469 9.943087 4.231075 14 C 4.589388 5.835224 2.469041 10.024013 5.680776 15 C 5.696764 6.822403 3.159798 10.332134 6.695201 16 C 4.677207 6.377218 1.303263 8.881317 5.934408 17 C 5.943387 7.970645 2.304699 7.761208 7.263699 18 C 5.150927 7.275424 1.375945 6.857771 6.449187 19 C 8.095815 10.207930 6.473312 1.162879 8.917759 20 C 5.511334 7.742287 2.454619 5.390908 6.720193 21 C 6.393249 8.655119 3.724014 4.831616 7.565459 22 C 7.106698 9.356628 4.867430 3.508648 8.162114 23 C 7.044816 9.230748 5.076137 2.592529 7.992460 24 C 6.250264 8.375628 4.238423 3.511323 7.190679 25 C 5.433352 7.592251 2.857607 4.834383 6.514201 26 C 3.988633 4.244569 4.400544 11.270060 4.569791 27 C 4.324938 4.252571 5.167486 11.428361 4.621459 28 C 5.398124 4.793340 6.522823 12.739970 5.448410 29 C 6.099665 5.293822 7.193017 13.832572 6.152243 30 C 5.866549 5.283096 6.667068 13.710862 6.112841 31 C 4.880957 4.781060 5.333738 12.494650 5.373823 32 H 2.099694 2.149602 6.274300 9.437163 1.081367 33 H 3.231972 2.148492 6.090122 12.139949 3.144864 34 H 3.182526 4.908115 1.902352 8.094362 4.277837 35 H 5.081586 6.101702 3.318345 10.928127 6.122463 36 H 6.804442 8.862815 3.348067 7.720366 8.114254 37 H 6.752568 8.984379 4.064766 5.637615 7.959265 38 H 7.925817 10.163870 5.828666 3.486415 8.952626 39 H 6.529199 8.520021 4.881247 3.491906 7.336557 40 H 5.057409 7.088012 2.508653 5.651563 6.104514 41 H 4.100106 4.290294 4.914600 10.616401 4.393598 42 H 7.039235 6.003031 8.269765 14.831892 6.964410 43 H 6.670854 5.986891 7.427307 14.625825 6.902116 44 H 3.257206 3.977300 4.061078 10.898564 4.124785 45 H 2.509432 4.196488 2.737837 9.140758 3.748454 46 H 5.573922 6.819372 2.963679 9.587277 6.547158 47 H 6.605474 7.829788 3.475019 10.541220 7.670732 48 H 6.033843 6.809995 4.161058 11.277623 6.882415 11 12 13 14 15 11 C 0.000000 12 C 2.518229 0.000000 13 C 3.313950 1.554477 0.000000 14 C 4.744097 2.547244 1.563285 0.000000 15 C 5.805028 3.914520 2.552397 1.532928 0.000000 16 C 5.406634 2.952257 2.506223 1.501652 2.481448 17 C 7.152568 4.730148 4.783376 3.914721 4.694304 18 C 6.595221 4.327882 4.230245 3.663204 4.348721 19 C 10.230354 8.882771 8.860130 8.893530 9.232953 20 C 7.284070 5.294501 5.230217 4.917837 5.467512 21 C 8.259709 6.318181 6.466215 6.131146 6.767432 22 C 9.124388 7.394781 7.527894 7.325641 7.875342 23 C 9.120629 7.595176 7.562614 7.517963 7.907175 24 C 8.244794 6.768538 6.539476 6.571778 6.834369 25 C 7.283721 5.577576 5.289796 5.211592 5.526845 26 C 3.187777 2.501882 1.520215 2.534914 3.003671 27 C 3.530553 3.554585 2.528350 3.632796 3.691468 28 C 4.168897 4.687581 3.803897 4.786315 4.704177 29 C 4.503639 5.044318 4.345678 5.136569 5.145630 30 C 4.233921 4.364592 3.844058 4.426539 4.674103 31 C 3.585339 3.091980 2.557175 3.118695 3.630329 32 H 3.128483 4.447563 5.156850 6.582599 7.538697 33 H 1.080761 2.852962 3.508401 4.808382 5.814936 34 H 4.295606 2.645910 1.921543 2.493251 3.074585 35 H 4.885643 2.750798 2.170793 1.093454 2.159325 36 H 8.073337 5.684211 5.842367 4.953422 5.699924 37 H 8.504911 6.461458 6.755467 6.299470 7.055879 38 H 9.958019 8.250095 8.488248 8.260478 8.862086 39 H 8.496052 7.238747 6.887873 7.048133 7.168469 40 H 6.745969 5.109834 4.582097 4.582227 4.738097 41 H 3.809765 3.794613 2.720034 3.876126 3.841092 42 H 5.328225 6.089083 5.429933 6.190919 6.118174 43 H 4.911556 5.047599 4.693958 5.099724 5.387775 44 H 2.743726 1.090947 2.192590 2.822933 4.235048 45 H 3.313023 1.091353 2.182444 2.746399 4.181842 46 H 5.960958 4.205223 2.766985 2.164610 1.092196 47 H 6.773831 4.715214 3.508134 2.174146 1.093167 48 H 5.768576 4.234728 2.813640 2.171524 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.432963 0.000000 18 C 2.227439 1.371446 0.000000 19 C 7.727953 6.612044 5.694903 0.000000 20 C 3.590171 2.535975 1.466988 4.228035 0.000000 21 C 4.717321 3.033517 2.501027 3.717701 1.402621 22 C 5.972022 4.411235 3.772080 2.451634 2.423869 23 C 6.315176 5.207086 4.265266 1.429651 2.798386 24 C 5.530779 4.942128 3.759571 2.452700 2.423958 25 C 4.146938 3.759791 2.481440 3.719218 1.402341 26 C 3.850661 6.217949 5.720223 10.217206 6.712439 27 C 4.871201 7.219544 6.525793 10.442679 7.322249 28 C 6.131966 8.520189 7.885137 11.776859 8.707321 29 C 6.577224 8.976023 8.528786 12.829393 9.503760 30 C 5.863393 8.196855 7.934523 12.654995 9.048684 31 C 4.511671 6.824614 6.573915 11.416462 7.715003 32 H 6.717562 7.858975 6.955265 8.688591 7.011056 33 H 5.681826 7.573852 7.147673 11.153003 7.986331 34 H 2.438422 4.158144 3.134368 7.031792 3.726187 35 H 2.120690 4.269515 4.331202 9.784117 5.693831 36 H 3.492741 1.080919 2.214264 6.611137 2.940844 37 H 4.824674 2.748181 2.727459 4.585513 2.162159 38 H 6.863880 5.080324 4.649582 2.670627 3.409378 39 H 6.174065 5.881999 4.631239 2.673055 3.409293 40 H 3.762714 4.024652 2.679261 4.596060 2.151553 41 H 4.892627 7.118907 6.249187 9.674091 6.856977 42 H 7.645509 10.047784 9.609153 13.845686 10.576905 43 H 6.507029 8.756778 8.636389 13.551739 9.826345 44 H 3.372589 5.092158 4.961931 9.806325 6.069306 45 H 2.548820 3.861783 3.477726 8.049283 4.410260 46 H 2.756493 4.803654 4.175084 8.525111 5.056945 47 H 2.704897 4.535592 4.423417 9.433444 5.598568 48 H 3.435119 5.728405 5.400111 10.195720 6.506960 21 22 23 24 25 21 C 0.000000 22 C 1.385835 0.000000 23 C 2.411517 1.402540 0.000000 24 C 2.791347 2.428896 1.401612 0.000000 25 C 2.417206 2.791793 2.411731 1.386694 0.000000 26 C 7.973711 9.007538 8.961581 7.862380 6.660565 27 C 8.639124 9.535581 9.288871 8.078753 7.007700 28 C 10.025487 10.920457 10.649297 9.419005 8.374434 29 C 10.786254 11.782317 11.638441 10.462439 9.334679 30 C 10.268262 11.367145 11.386868 10.303472 9.083367 31 C 8.911376 10.036434 10.117922 9.085121 7.830575 32 H 7.761417 8.185165 7.909324 7.165247 6.686218 33 H 8.994878 9.944507 9.993482 9.095128 8.052701 34 H 5.046308 5.933753 5.780070 4.672038 3.486336 35 H 6.797127 8.063770 8.385360 7.525355 6.151711 36 H 2.940127 4.261125 5.278181 5.287462 4.288018 37 H 1.085667 2.136177 3.391521 3.876741 3.404929 38 H 2.150598 1.085192 2.157723 3.410281 3.876929 39 H 3.876570 3.410628 2.157125 1.085249 2.151020 40 H 3.398290 3.876472 3.397082 2.146169 1.084716 41 H 8.190138 8.970347 8.591793 7.330649 6.363155 42 H 11.865142 12.848919 12.675956 11.480418 10.375954 43 H 10.999971 12.151716 12.254731 11.216865 9.963321 44 H 7.014820 8.169432 8.490481 7.730042 6.501698 45 H 5.329015 6.429449 6.741464 6.042630 4.859332 46 H 6.421426 7.399881 7.262367 6.094694 4.867624 47 H 6.813357 7.961420 8.092904 7.109034 5.797966 48 H 7.821816 8.914311 8.894372 7.769375 6.492911 26 27 28 29 30 26 C 0.000000 27 C 1.394582 0.000000 28 C 2.409415 1.387731 0.000000 29 C 2.826111 2.430955 1.388082 0.000000 30 C 2.444512 2.789295 2.386559 1.391841 0.000000 31 C 1.396481 2.382983 2.727961 2.397223 1.386319 32 H 5.541921 5.454287 6.250316 7.045513 7.114154 33 H 3.003858 3.439696 3.809143 3.825683 3.427333 34 H 3.193489 3.610490 4.997585 5.877847 5.633201 35 H 2.759084 4.045832 5.007391 5.058869 4.098645 36 H 7.272076 8.294956 9.591126 10.017103 9.193428 37 H 8.274154 9.081162 10.453920 11.100045 10.457224 38 H 9.982893 10.554098 11.939665 12.772525 12.313093 39 H 8.090895 8.121514 9.406850 10.543303 10.526782 40 H 5.850902 6.085945 7.431133 8.438520 8.276101 41 H 2.146283 1.082971 2.150149 3.407604 3.872169 42 H 3.910533 3.407153 2.148838 1.084652 2.166066 43 H 3.412509 3.873739 3.385019 2.166223 1.084985 44 H 2.726536 3.959730 4.887291 4.937924 4.012288 45 H 3.452595 4.467015 5.684713 6.104647 5.407509 46 H 3.330281 3.687994 4.792465 5.498566 5.264551 47 H 4.011965 4.752239 5.686139 6.010542 5.442431 48 H 2.666320 3.208604 3.972330 4.292073 3.896374 31 32 33 34 35 31 C 0.000000 32 H 6.413210 0.000000 33 H 2.985627 4.160225 0.000000 34 H 4.430154 4.904171 4.871776 0.000000 35 H 2.818477 7.099685 4.746418 3.496033 0.000000 36 H 7.823063 8.658692 8.503183 5.196760 5.216680 37 H 9.077256 8.223392 9.177899 5.574800 6.812899 38 H 10.968041 8.931104 10.784758 6.955769 8.937266 39 H 9.386374 7.220521 9.367292 4.969306 8.062796 40 H 7.080912 6.347696 7.469358 2.716947 5.603336 41 H 3.370826 5.078892 4.003749 3.170883 4.529639 42 H 3.392104 7.810188 4.588060 6.932723 6.068787 43 H 2.137154 7.923249 3.976922 6.554193 4.568838 44 H 2.783455 5.160957 2.709675 3.634153 2.581677 45 H 4.090477 4.596334 3.803751 2.544768 3.047875 46 H 4.263419 7.280272 6.127756 2.638595 3.063296 47 H 4.439475 8.510902 6.752206 3.891690 2.521595 48 H 3.086876 7.768241 5.615346 3.736391 2.482957 36 37 38 39 40 36 H 0.000000 37 H 2.326250 0.000000 38 H 4.728692 2.465037 0.000000 39 H 6.301515 4.961917 4.303815 0.000000 40 H 4.753768 4.299854 4.961626 2.480205 0.000000 41 H 8.194095 8.743693 10.009846 7.271412 5.399502 42 H 11.085380 12.184604 13.843436 11.519462 9.460396 43 H 9.704462 11.105256 13.066676 11.492375 9.196640 44 H 5.979337 7.016361 8.971303 8.255896 6.075108 45 H 4.761618 5.418989 7.242087 6.629244 4.570251 46 H 5.819873 6.867585 8.431885 6.314226 3.971980 47 H 5.435438 7.015254 8.902933 7.514344 5.115250 48 H 6.733479 8.114480 9.912031 8.024162 5.638472 41 42 43 44 45 41 H 0.000000 42 H 4.292803 0.000000 43 H 4.956668 2.525685 0.000000 44 H 4.446836 5.933773 4.492474 0.000000 45 H 4.541881 7.159917 6.058757 1.774487 0.000000 46 H 3.526080 6.463853 6.099977 4.760914 4.392313 47 H 4.919925 6.935399 6.024057 4.927445 4.838896 48 H 3.562828 5.198341 4.597864 4.426220 4.740100 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773110 1.774134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334364 0.0738684 0.0661311 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02530 -24.77686 -24.76035 -19.19412 -14.45973 Alpha occ. eigenvalues -- -14.40120 -14.38989 -14.37576 -14.35834 -10.31195 Alpha occ. eigenvalues -- -10.30661 -10.30656 -10.30204 -10.27740 -10.27310 Alpha occ. eigenvalues -- -10.26828 -10.26732 -10.26388 -10.25978 -10.25643 Alpha occ. eigenvalues -- -10.25167 -10.25099 -10.24807 -10.24730 -10.24606 Alpha occ. eigenvalues -- -10.24180 -10.24023 -10.23800 -10.23716 -10.23173 Alpha occ. eigenvalues -- -10.21345 -8.04184 -5.98830 -5.98460 -5.98191 Alpha occ. eigenvalues -- -1.26065 -1.24820 -1.10349 -1.06200 -1.01591 Alpha occ. eigenvalues -- -0.93124 -0.92477 -0.90382 -0.90199 -0.86439 Alpha occ. eigenvalues -- -0.85052 -0.84275 -0.82361 -0.80006 -0.78992 Alpha occ. eigenvalues -- -0.77819 -0.76029 -0.75522 -0.69393 -0.68260 Alpha occ. eigenvalues -- -0.66789 -0.65226 -0.64831 -0.63844 -0.62386 Alpha occ. eigenvalues -- -0.61416 -0.60731 -0.58217 -0.57915 -0.56248 Alpha occ. eigenvalues -- -0.55319 -0.55219 -0.54153 -0.53129 -0.51757 Alpha occ. eigenvalues -- -0.50573 -0.49800 -0.49547 -0.48769 -0.47881 Alpha occ. eigenvalues -- -0.47729 -0.47590 -0.46409 -0.45894 -0.45628 Alpha occ. eigenvalues -- -0.45279 -0.45031 -0.44469 -0.44081 -0.43870 Alpha occ. eigenvalues -- -0.42621 -0.42413 -0.41861 -0.41240 -0.39870 Alpha occ. eigenvalues -- -0.39738 -0.39379 -0.39172 -0.38371 -0.37991 Alpha occ. eigenvalues -- -0.37369 -0.37142 -0.36545 -0.35985 -0.35582 Alpha occ. eigenvalues -- -0.34472 -0.33723 -0.32064 -0.31234 -0.30239 Alpha occ. eigenvalues -- -0.29866 -0.29624 -0.28675 -0.28499 -0.27799 Alpha occ. eigenvalues -- -0.26569 -0.25588 -0.24794 Alpha virt. eigenvalues -- -0.07104 -0.04207 -0.02646 -0.02215 -0.00653 Alpha virt. eigenvalues -- 0.00279 0.01352 0.02795 0.03437 0.06046 Alpha virt. eigenvalues -- 0.07467 0.08326 0.09730 0.09986 0.10514 Alpha virt. eigenvalues -- 0.11481 0.12305 0.12979 0.13451 0.13900 Alpha virt. eigenvalues -- 0.14765 0.14819 0.15510 0.15826 0.16556 Alpha virt. eigenvalues -- 0.16835 0.17041 0.17493 0.17819 0.17901 Alpha virt. eigenvalues -- 0.18303 0.19184 0.19467 0.20207 0.21033 Alpha virt. eigenvalues -- 0.22027 0.22599 0.22973 0.23554 0.24348 Alpha virt. eigenvalues -- 0.25178 0.25740 0.26238 0.26800 0.27989 Alpha virt. eigenvalues -- 0.28293 0.29529 0.30005 0.31060 0.31858 Alpha virt. eigenvalues -- 0.32308 0.33134 0.33693 0.34639 0.36121 Alpha virt. eigenvalues -- 0.36586 0.38220 0.38750 0.39779 0.40474 Alpha virt. eigenvalues -- 0.42926 0.43744 0.44106 0.46644 0.47443 Alpha virt. eigenvalues -- 0.48698 0.49299 0.49966 0.50477 0.51208 Alpha virt. eigenvalues -- 0.51787 0.52730 0.53035 0.53267 0.53721 Alpha virt. eigenvalues -- 0.53887 0.54670 0.55179 0.55580 0.56031 Alpha virt. eigenvalues -- 0.56480 0.57015 0.57510 0.57805 0.58280 Alpha virt. eigenvalues -- 0.58363 0.58998 0.59305 0.59732 0.60015 Alpha virt. eigenvalues -- 0.60236 0.60756 0.61199 0.61850 0.62379 Alpha virt. eigenvalues -- 0.63525 0.63684 0.65165 0.65334 0.65739 Alpha virt. eigenvalues -- 0.66145 0.66645 0.67055 0.68119 0.68664 Alpha virt. eigenvalues -- 0.69926 0.70624 0.71010 0.71865 0.72907 Alpha virt. eigenvalues -- 0.73250 0.73701 0.74339 0.74977 0.76512 Alpha virt. eigenvalues -- 0.76826 0.77524 0.78230 0.78426 0.78828 Alpha virt. eigenvalues -- 0.79373 0.79546 0.80130 0.80813 0.81685 Alpha virt. eigenvalues -- 0.81834 0.82050 0.82426 0.83068 0.83717 Alpha virt. eigenvalues -- 0.83994 0.84690 0.84924 0.85176 0.86054 Alpha virt. eigenvalues -- 0.86769 0.87278 0.87911 0.88289 0.88365 Alpha virt. eigenvalues -- 0.88962 0.89397 0.90059 0.90934 0.91801 Alpha virt. eigenvalues -- 0.92343 0.92472 0.93501 0.94138 0.94537 Alpha virt. eigenvalues -- 0.95837 0.96157 0.96476 0.97875 0.98608 Alpha virt. eigenvalues -- 1.00233 1.00598 1.01473 1.01802 1.02156 Alpha virt. eigenvalues -- 1.04167 1.05761 1.06787 1.08806 1.10006 Alpha virt. eigenvalues -- 1.10656 1.11098 1.11424 1.12119 1.13304 Alpha virt. eigenvalues -- 1.13617 1.15345 1.16317 1.17560 1.17928 Alpha virt. eigenvalues -- 1.18795 1.19928 1.20618 1.20833 1.21962 Alpha virt. eigenvalues -- 1.22660 1.23667 1.24880 1.26510 1.26669 Alpha virt. eigenvalues -- 1.28138 1.29024 1.29680 1.30666 1.30880 Alpha virt. eigenvalues -- 1.32838 1.33118 1.34485 1.35190 1.35926 Alpha virt. eigenvalues -- 1.36345 1.36576 1.37336 1.37486 1.37524 Alpha virt. eigenvalues -- 1.38118 1.39037 1.40372 1.40916 1.42533 Alpha virt. eigenvalues -- 1.43260 1.43377 1.44316 1.45607 1.46836 Alpha virt. eigenvalues -- 1.47095 1.48436 1.49309 1.50582 1.50703 Alpha virt. eigenvalues -- 1.51156 1.52300 1.52371 1.54080 1.54685 Alpha virt. eigenvalues -- 1.55999 1.56489 1.59778 1.60401 1.62820 Alpha virt. eigenvalues -- 1.63481 1.65993 1.66840 1.68249 1.69373 Alpha virt. eigenvalues -- 1.70259 1.73370 1.74878 1.75237 1.75687 Alpha virt. eigenvalues -- 1.76460 1.77071 1.77682 1.78962 1.79794 Alpha virt. eigenvalues -- 1.79979 1.80452 1.81622 1.82090 1.82928 Alpha virt. eigenvalues -- 1.83248 1.84366 1.85090 1.85856 1.86777 Alpha virt. eigenvalues -- 1.87001 1.88267 1.88740 1.89831 1.90513 Alpha virt. eigenvalues -- 1.91292 1.92012 1.92687 1.93339 1.93507 Alpha virt. eigenvalues -- 1.94042 1.94096 1.95073 1.95811 1.96188 Alpha virt. eigenvalues -- 1.96432 1.96980 1.97507 1.98005 1.98804 Alpha virt. eigenvalues -- 2.00296 2.00883 2.02336 2.03201 2.04827 Alpha virt. eigenvalues -- 2.05039 2.06094 2.06368 2.07320 2.07905 Alpha virt. eigenvalues -- 2.09259 2.09820 2.10134 2.10885 2.11136 Alpha virt. eigenvalues -- 2.11827 2.13252 2.14564 2.15272 2.16600 Alpha virt. eigenvalues -- 2.16909 2.18305 2.20644 2.22457 2.22639 Alpha virt. eigenvalues -- 2.22976 2.24003 2.25135 2.26208 2.26581 Alpha virt. eigenvalues -- 2.27388 2.28135 2.28580 2.29352 2.30452 Alpha virt. eigenvalues -- 2.30607 2.31967 2.32386 2.32765 2.33248 Alpha virt. eigenvalues -- 2.35226 2.35401 2.36037 2.36764 2.37068 Alpha virt. eigenvalues -- 2.38889 2.39359 2.39994 2.40633 2.41169 Alpha virt. eigenvalues -- 2.41316 2.43351 2.44384 2.44885 2.45300 Alpha virt. eigenvalues -- 2.47446 2.48443 2.49003 2.49710 2.50077 Alpha virt. eigenvalues -- 2.51049 2.51643 2.52384 2.53222 2.53911 Alpha virt. eigenvalues -- 2.55995 2.56553 2.57318 2.57727 2.58380 Alpha virt. eigenvalues -- 2.59107 2.59796 2.62042 2.62745 2.63502 Alpha virt. eigenvalues -- 2.63843 2.64193 2.65297 2.65554 2.65631 Alpha virt. eigenvalues -- 2.66882 2.68704 2.68827 2.69915 2.70942 Alpha virt. eigenvalues -- 2.72084 2.73102 2.74671 2.75482 2.75732 Alpha virt. eigenvalues -- 2.77763 2.78085 2.80062 2.81554 2.82556 Alpha virt. eigenvalues -- 2.83602 2.83669 2.84754 2.86709 2.88045 Alpha virt. eigenvalues -- 2.89880 2.91171 2.91775 2.93523 2.95016 Alpha virt. eigenvalues -- 2.96437 2.97096 3.02540 3.04056 3.04962 Alpha virt. eigenvalues -- 3.05936 3.07131 3.08535 3.09256 3.13306 Alpha virt. eigenvalues -- 3.14760 3.17611 3.18635 3.19323 3.21990 Alpha virt. eigenvalues -- 3.23310 3.25181 3.26932 3.29494 3.33661 Alpha virt. eigenvalues -- 3.36055 3.36758 3.38626 3.39833 3.45746 Alpha virt. eigenvalues -- 3.47256 3.48364 3.49358 3.50215 3.51642 Alpha virt. eigenvalues -- 3.52793 3.58452 3.59594 3.78709 3.79552 Alpha virt. eigenvalues -- 3.83840 3.95909 4.04634 4.06617 4.07626 Alpha virt. eigenvalues -- 4.10634 4.12144 4.13494 4.15872 4.16581 Alpha virt. eigenvalues -- 4.19256 4.23556 4.26782 4.28107 4.31532 Alpha virt. eigenvalues -- 4.35150 4.39562 4.41124 4.42960 4.44639 Alpha virt. eigenvalues -- 4.46870 4.48557 4.53801 4.64391 4.65571 Alpha virt. eigenvalues -- 4.69465 4.76013 4.87698 4.91414 5.31966 Alpha virt. eigenvalues -- 5.76957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.293331 -0.000066 0.000000 -0.000477 -0.000013 -0.000003 2 F -0.000066 9.102462 0.000000 0.000018 -0.000057 -0.000001 3 F 0.000000 0.000000 9.086208 0.000000 -0.000000 -0.000000 4 O -0.000477 0.000018 0.000000 8.232169 -0.003721 0.003224 5 N -0.000013 -0.000057 -0.000000 -0.003721 6.741094 0.285972 6 N -0.000003 -0.000001 -0.000000 0.003224 0.285972 6.791107 7 N -0.000000 -0.000000 0.000000 -0.000073 -0.076920 -0.066177 8 N -0.081569 -0.000000 0.000000 -0.019926 -0.000017 -0.000034 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000428 -0.116397 0.465092 11 C 0.000000 0.000023 -0.000002 0.000883 0.368596 -0.107303 12 C 0.001579 -0.006509 0.000000 -0.059685 0.249275 -0.054737 13 C 0.001139 0.001621 -0.000032 0.234137 -0.056322 -0.002733 14 C -0.057874 -0.007678 0.000000 -0.045575 0.004108 -0.000006 15 C 0.001070 -0.000111 -0.000000 -0.006067 -0.000101 0.000000 16 C 0.310151 0.000281 -0.000000 -0.011017 0.000058 -0.000046 17 C 0.311310 -0.000000 0.000000 -0.000049 0.000000 0.000001 18 C -0.083935 0.000000 0.000000 0.000540 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003301 0.000000 -0.000000 0.000112 -0.000000 -0.000005 21 C 0.000253 -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 0.000039 -0.000000 -0.000000 -0.000148 0.000000 0.000004 26 C -0.000240 -0.060885 0.003594 -0.051485 -0.004512 0.000030 27 C 0.000004 0.002902 -0.037842 -0.008572 0.000724 0.000057 28 C 0.000000 -0.000064 0.287411 0.000761 -0.000020 0.000002 29 C 0.000000 0.002929 -0.043036 -0.000008 0.000021 0.000000 30 C -0.000001 -0.042827 0.003316 -0.000060 -0.000000 0.000001 31 C -0.000024 0.278816 0.000113 0.003085 -0.001330 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005513 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-0.000241 2 F 0.000061 0.014291 0.000129 -0.000005 -0.000003 0.000062 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003317 -0.002177 0.012137 0.000178 0.000035 5 N 0.000000 -0.033362 -0.032371 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002987 0.005463 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000090 -0.000197 0.000000 0.000000 -0.000000 8 N 0.000000 0.000199 0.001906 0.004626 -0.000264 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000220 -0.000084 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000694 0.004188 -0.000000 0.000000 0.000001 12 C 0.000006 0.367015 0.377258 0.000458 -0.000071 0.000067 13 C -0.000131 -0.032596 -0.033815 -0.006939 0.004756 -0.008750 14 C -0.000001 0.001464 -0.009473 -0.033998 -0.031110 -0.030508 15 C 0.000001 -0.000129 0.000021 0.386757 0.383814 0.383291 16 C -0.000000 0.000312 0.005139 -0.009441 -0.003628 0.005774 17 C 0.000000 0.000001 -0.000107 -0.000005 -0.000089 0.000001 18 C -0.000000 -0.000015 0.000824 0.000046 -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 0.005381 -0.008796 0.005551 -0.001914 0.000038 0.008302 27 C 0.000208 -0.000079 -0.000090 0.000448 0.000013 0.000181 28 C 0.002820 0.000007 0.000001 0.000001 0.000001 -0.000097 29 C -0.028187 -0.000011 -0.000000 -0.000001 -0.000000 -0.000020 30 C 0.367409 0.000167 -0.000000 0.000004 0.000000 -0.000077 31 C -0.030362 -0.000504 0.000127 0.000049 0.000072 0.001282 32 H 0.000000 0.000005 -0.000018 -0.000000 -0.000000 -0.000000 33 H 0.000024 0.000786 -0.000118 -0.000000 0.000000 0.000000 34 H -0.000000 0.000077 0.002342 -0.000040 -0.000047 -0.000032 35 H 0.000003 0.000761 0.000175 0.004763 -0.003203 -0.003267 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 0.000087 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000046 0.000002 -0.000011 42 H -0.005015 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.522095 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.534295 -0.021030 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.021030 0.517875 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000014 -0.000008 0.536282 -0.026499 -0.024722 47 H -0.000000 -0.000001 -0.000003 -0.026499 0.554873 -0.026142 48 H -0.000001 -0.000006 -0.000002 -0.024722 -0.026142 0.542738 Mulliken charges: 1 1 S 0.330536 2 F -0.301687 3 F -0.297982 4 O -0.585200 5 N -0.284522 6 N -0.279235 7 N -0.502263 8 N -0.528790 9 N -0.511106 10 C 0.187537 11 C 0.273319 12 C -0.114729 13 C 0.243830 14 C -0.174484 15 C -0.375053 16 C 0.062690 17 C -0.398059 18 C 0.274653 19 C 0.274232 20 C 0.062581 21 C -0.151507 22 C -0.113483 23 C 0.048110 24 C -0.109366 25 C -0.138536 26 C -0.050092 27 C -0.177365 28 C 0.360080 29 C -0.183573 30 C -0.181247 31 C 0.325693 32 H 0.154471 33 H 0.172602 34 H 0.355857 35 H 0.163777 36 H 0.196284 37 H 0.149620 38 H 0.167952 39 H 0.169544 40 H 0.165268 41 H 0.182963 42 H 0.165076 43 H 0.165700 44 H 0.171550 45 H 0.179607 46 H 0.157792 47 H 0.144928 48 H 0.152029 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.330536 2 F -0.301687 3 F -0.297982 4 O -0.229343 5 N -0.284522 6 N -0.279235 7 N -0.502263 8 N -0.528790 9 N -0.511106 10 C 0.342008 11 C 0.445921 12 C 0.236428 13 C 0.243830 14 C -0.010707 15 C 0.079697 16 C 0.062690 17 C -0.201775 18 C 0.274653 19 C 0.274232 20 C 0.062581 21 C -0.001887 22 C 0.054468 23 C 0.048110 24 C 0.060178 25 C 0.026732 26 C -0.050092 27 C 0.005598 28 C 0.360080 29 C -0.018496 30 C -0.015548 31 C 0.325693 Electronic spatial extent (au): = 99720.4008 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.7614 Y= 0.4514 Z= -2.6774 Tot= 10.1320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.6016 YY= -194.0941 ZZ= -221.5933 XY= -80.3312 XZ= -74.8723 YZ= -6.6326 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8281 YY= 10.3356 ZZ= -17.1637 XY= -80.3312 XZ= -74.8723 YZ= -6.6326 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -279.3630 YYY= -5011.0803 ZZZ= -3718.2818 XYY= -844.7555 XXY= -1651.4250 XXZ= -1183.6263 XZZ= -849.0270 YZZ= -1525.4844 YYZ= -1186.4808 XYZ= -468.8393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4100.1168 YYYY= -91424.7764 ZZZZ= -55913.6124 XXXY= -2048.9857 XXXZ= -2629.2218 YYYX= -9996.3759 YYYZ= -26679.0350 ZZZX= -10736.6432 ZZZY= -23336.3216 XXYY= -15835.1431 XXZZ= -10516.9920 YYZZ= -21338.0547 XXYZ= -8307.9128 YYXZ= -4222.7310 ZZXY= -4611.8494 N-N= 3.135315031160D+03 E-N=-1.047077420132D+04 KE= 1.781302828493D+03 The lyf so short, the craft so long to lerne. -- Chaucer Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Feb 20 14:39:10 2024. Job cpu time: 1 days 17 hours 54 minutes 35.6 seconds. Elapsed time: 0 days 10 hours 29 minutes 43.8 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 27 Scr= 1